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Sample records for ground state o2

  1. Ground state correlations and mean-field in $^{16}O$, 2

    CERN Document Server

    Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen H.

    2000-01-01

    We continue the investigations of the $^{16}$O ground state using the coupled-cluster expansion [$\\exp({\\bf S})$] method with realistic nuclear interaction. In this stage of the project, we take into account the three nucleon interaction, and examine in some detail the definition of the internal Hamiltonian, thus trying to correct for the center-of-mass motion. We show that this may result in a better separation of the internal and center-of-mass degrees of freedom in the many-body nuclear wave function. The resulting ground state wave function is used to calculate the "theoretical" charge form factor and charge density. Using the "theoretical" charge density, we generate the charge form factor in the DWBA picture, which is then compared with the available experimental data. The longitudinal response function in inclusive electron scattering for $^{16}$O is also computed.

  2. Quasiclassical Trajectory Study of Collisional Energy Transfer between Highly Excited C6F6 and N2 ,O2 and Ground State C6F6

    Institute of Scientific and Technical Information of China (English)

    Jian Hua ZHOU; Shao Kun WANG; Zhi Jun YU; Hai Hui JIANG; Yue Shu GU

    2003-01-01

    Quasiclassical trajectory calculation (QCT) is used frequently for studying collisional energy transfer between highly vibrationally excited molecules and bath gases. In this paper, the QCT of the energy transfer between highly vibrationally excited C6F6 and N2 ,O2 and ground state C6F6 were performed. The results indicate that highly vibrationally excited C6F6 transferred vibrational energy to vibrational distribution of N2, O2 and ground state C6F6, so they are V-V energy transfer. Especially it is mainly V-V resonance energy transfer between excited C6F6 and ground state C6F6, excited C6F6 transfers more vibrational energy to ground state C6F6 than to N2 and O2 . The values of QCT , -〈△Evib〉of excited C6F6 are smaller than those of experiments.

  3. Isotope effects of ground and lowest lying vibrational states of H 3 - x D x O2 - complexes

    Science.gov (United States)

    Ansari, Narjes; Meyer, Hans-Dieter

    2016-02-01

    Isotope effects of the H 3 O2 - anion are investigated. For this, the 24 lowest excited vibrational states of the H 3 - x D x O2 - complexes, with x = 0-3, are computed using two different Hamiltonians, namely, a 7D reduced-dimensionality one with a numerical representation of the kinetic energy operator (KEO) and a 9D full-dimensionality Hamiltonian with an exact analytic KEO. The computations are carried out with the multiconfiguration time-dependent Hartree method. The obtained results show that bridge and terminal H-D exchange cause a variation in energy with or without a rearrangement of states. A clear rearrangement of fundamental modes is observed in bridge H-D exchange of the H 3 O2 - complex, where the frequency of bridge hydrogen stretching (z) is strongly lowered by substitution. The isotope effects show that rotation (ϕ), rocking (u1 + u2), wagging (u1 - u2), and O-O stretch (R) modes are sensitive to terminal H-D exchange, while the bridge-atom bending (x,y) and stretch (z) modes are sensitive to bridge H-D exchange. An influence coefficient, which measures the influence of an excitation of one mode on the various 1D reduced densities, is defined and analyzed in detail. It is shown that the D 3 O2 - complex is more strongly correlated or coupled than the other isotopologues.

  4. R-matrix calculation of differential cross sections for low-energy electron collisions with ground and electronically excited state O2 molecules

    CERN Document Server

    Tashiro, M; Tennyson, J; Tashiro, Motomichi; Morokuma, Keiji; Tennyson, Jonathan

    2006-01-01

    Differential cross sections for electron collisions with the O$_2$ molecule in its ground ${X}^{3}\\Sigma_g^-$ state, as well as excited ${a}^{1}\\Delta_g$ and ${b}^{1}\\Sigma_g^+$ states are calculated. As previously, the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals is employed. In additions to elastic scattering of electron with the O$_2$ ${X}^{3}\\Sigma_g^-$, ${a}^{1}\\Delta_g$ and ${b}^{1}\\Sigma_g^+$ states, electron impact excitation from the ${X}^{3}\\Sigma_g^-$ state to the ${a}^{1}\\Delta_g$ and ${b}^{1}\\Sigma_g^+$ states as well as '6 eV states' of ${c}^{1}\\Sigma_u^{-}$, ${A'}^{3}\\Delta_u$ and ${A}^{3}\\Sigma_u^{+}$ states is studied. Differential cross sections for excitation to the '6 eV states' have not been calculated previously. Electron impact excitation to the ${b}^{1}\\Sigma_g^+$ state from the metastable ${a}^{1}\\Delta_g$ state is also studied. For electron impact excitation from the O$_2$ ${X}^{3}\\Sigma_g^-$ state to the ${b}^{1}\\Sigma_g^+$ state, our results...

  5. Collision induced broadening of ν1 band and ground state spectral lines of sulfur dioxide perturbed by N2 and O2

    Science.gov (United States)

    Ceselin, Giorgia; Tasinato, Nicola; Puzzarini, Cristina; Charmet, Andrea Pietropolli; Stoppa, Paolo; Giorgianni, Santi

    2017-09-01

    To monitor the constituents and trace pollutants of Earth atmosphere and understand its evolution, accurate spectroscopic parameters are fundamental information. SO2 is produced by both natural and anthropogenic sources and it is one of the principal causes of acid rains as well as an important component of fine aerosol particles, once oxidized to sulfate. The present work aims at determining SO2 broadening parameters using N2 and O2 as atmospherically relevant damping gases. Measurements are carried out in the infrared (IR) and mm-/sub-mm wave regions, around 8.8 μm and in the 104 GHz-1.1 THz interval, respectively. IR ro-vibrational transitions are recorded by using a tunable diode laser spectrometer, whereas the microwave spectra are recorded by using a frequency-modulated millimeter-/submillimeter-wave spectrometer. SO2-N2 and SO2-O2 collisional cross sections are retrieved for several ν1 band ro-vibrational transitions of 32S16O2, for some transitions belonging to either ν1 + ν2 - ν2 of 32S16O2 or ν1 of 34S16O2 as well as for about 20 pure rotational transitions in the vibrational ground state of the main isotopic species. From N2- and O2- broadening coefficients the broadening parameters of SO2 in air are derived. The work is completed with the study of the dependence of foreign broadening coefficients on the rotational quantum numbers.

  6. A full-dimensional quantum dynamical study of the vibrational ground state of $H_3O_2^-$ and its isotopomers

    CERN Document Server

    Yang, Yonggang

    2008-01-01

    We investigated the effect of deuteration on the vibrational ground state of the hydrated hydroxide anion using a nine-dimensional quantum dynamical model for the case of J=0. The propagation of the nuclear wave function has been performed with the multi-configuration time-dependent Hartree method which yielded zero-point energies for the normal and fully deuterated species in quantitative agreement with previous diffusion Monte Carlo calculations. According to the zero-point energy the isotopomers having the hydrogen atom in the bridging position are more stable by about 1 kJ/mol as compared to the deuterium case. This holds irrespective of the deuteration state of the two OH groups. We also report the secondary geometric H/D isotope effect on the O--O distance which amounts to an elongation of about 0.005 A for the symmetric isotopomers and 0.009 A in the asymmetric case. Finally, we explore the isotopomer sensitivity of the ground state tunneling splitting due to the torsional motion of the two OH groups.

  7. Effects of N2O and O2 addition to nitrogen Townsend dielectric barrier discharges at atmospheric pressure on the absolute ground-state atomic nitrogen density

    KAUST Repository

    Es-sebbar, Et-touhami

    2012-11-27

    Absolute ground-state density of nitrogen atoms N (2p3 4S3/2) in non-equilibrium Townsend dielectric barrier discharges (TDBDs) at atmospheric pressure sustained in N2/N2O and N2/O2 gas mixtures has been measured using Two-photon absorption laser-induced fluorescence (TALIF) spectroscopy. The quantitative measurements have been obtained by TALIF calibration using krypton as a reference gas. We previously reported that the maximum of N (2p3 4S3/2) atom density is around 3 × 1014 cm-3 in pure nitrogen TDBD, and that this maximum depends strongly on the mean energy dissipated in the gas. In the two gas mixtures studied here, results show that the absolute N (2p3 4S3/2) density is strongly affected by the N2O and O2 addition. Indeed, the density still increases exponentially with the energy dissipated in the gas but an increase in N2O and O2 amounts (a few hundreds of ppm) leads to a decrease in nitrogen atom density. No discrepancy in the order of magnitude of N (2p3 4S3/2) density is observed when comparing results obtained in N2/N2O and N2/O2 mixtures. Compared with pure nitrogen, for an energy of ∼90 mJ cm-3, the maximum of N (2p3 4S3/2) density drops by a factor of 3 when 100 ppm of N2O and O2 are added and it reduces by a factor of 5 for 200 ppm, to reach values close to our TALIF detection sensitivity for 400 ppm (1 × 1013 cm -3 at atmospheric pressure). © 2013 IOP Publishing Ltd.

  8. Zigzag antiferromagnetic ground state with anisotropic correlation lengths in the quasi-two-dimensional honeycomb lattice compound N a2C o2Te O6

    Science.gov (United States)

    Bera, A. K.; Yusuf, S. M.; Kumar, Amit; Ritter, C.

    2017-03-01

    The crystal structure, magnetic ground state, and the temperature-dependent microscopic spin-spin correlations of the frustrated honeycomb lattice antiferromagnet N a2C o2Te O6 have been investigated by powder neutron diffraction. A long-range antiferromagnetic (AFM) ordering has been found below TN˜24.8 K . The magnetic ground state, determined to be zigzag antiferromagnetic and characterized by a propagation vector k =(1 /2 0 0 ) , occurs due to the competing exchange interactions up to third-nearest neighbors within the honeycomb lattice. The exceptional existence of a limited magnetic correlation length along the c axis (perpendicular to the honeycomb layers in the a b planes) has been found even at 1.8 K, well below the TN˜24.8 K . The observed limited correlation along the c axis is explained by the disorder distribution of the Na ions within the intermediate layers between honeycomb planes. The reduced ordered moments mCo (1 )=2.77 (3 ) μB/C o2 + and mCo (2 )=2.45 (2 ) μB/C o2 + at 1.8 K reflect the persistence of spin fluctuations in the ordered state. Above TN˜24.8 K , the presence of short-range magnetic correlations, manifested by broad diffuse magnetic peaks in the diffraction patterns, has been found. Reverse Monte Carlo analysis of the experimental diffuse magnetic scattering data reveals that the spin correlations are mainly confined within the two-dimensional honeycomb layers (a b plane) with a correlation length of ˜12 Å at 25 K. The nature of the spin arrangements is found to be similar in both the short-range and long-range ordered magnetic states. This implies that the short-range correlation grows with decreasing temperature and leads to the zigzag AFM ordering at T ≤TN . The present study provides a comprehensive picture of the magnetic correlations over the temperature range above and below the TN and their relation to the crystal structure. The role of intermediate soft Na layers on the magnetic coupling between honeycomb planes is

  9. First-principles study of the magnetic ground state and magnetization process of the kagome francisites Cu3Bi (SeO3)2 O2X (X =Cl ,Br )

    Science.gov (United States)

    Nikolaev, S. A.; Mazurenko, V. V.; Tsirlin, A. A.; Mazurenko, V. G.

    2016-10-01

    We explore the magnetic behavior of the kagome francisites Cu3Bi (SeO3)2 O2X (X =Cl ,Br ) by using first-principles electronic structure calculations. To this end, we propose an approach based on the effective Hubbard model in the Wannier functions basis constructed on the level of local-density approximation. The ground-state spin configuration is determined by a mean-field Hartree-Fock solution of the Hubbard model both in zero magnetic field and in applied magnetic fields. Additionally, parameters of an effective spin Hamiltonian are obtained by taking into account hybridization effects and spin-orbit coupling. We show that only the former approach based on the Hartree-Fock approximation allows for a complete description of the anisotropic magnetization process. While our calculations confirm that the canted zero-field ground state arises from a competition between ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor couplings in the kagome planes, weaker anisotropic terms are crucial for fixing spin directions and for the strong anisotropy of the magnetization. We show that the Hartree-Fock solution of an electronic Hamiltonian is a viable alternative to the analysis of effective spin Hamiltonians when magnetic ground states and their evolution in external field are concerned.

  10. Assignments of autoionization states of O2-asterisk

    Science.gov (United States)

    Wu, C. Y. Robert

    1987-01-01

    Attention is given to the uncertainties that remain concerning the autoionization states of O2 leading to the a 4Pi(u) and A 2Pi(u) states of O2(+), as well as some of the assignments of the autoionization states and the determinations of effective quantum numbers and quantum defects. The former problems of vibrational assignments are unambiguously established in view of a study of isotopic oxygen molecules. A systematic examination of the known Rydberg series is conducted, and new assignments and interpretations for several autoionization states leading to the various states of O2(+) are suggested.

  11. Ground State Spin Logic

    CERN Document Server

    Whitfield, J D; Biamonte, J D

    2012-01-01

    Designing and optimizing cost functions and energy landscapes is a problem encountered in many fields of science and engineering. These landscapes and cost functions can be embedded and annealed in experimentally controllable spin Hamiltonians. Using an approach based on group theory and symmetries, we examine the embedding of Boolean logic gates into the ground state subspace of such spin systems. We describe parameterized families of diagonal Hamiltonians and symmetry operations which preserve the ground state subspace encoding the truth tables of Boolean formulas. The ground state embeddings of adder circuits are used to illustrate how gates are combined and simplified using symmetry. Our work is relevant for experimental demonstrations of ground state embeddings found in both classical optimization as well as adiabatic quantum optimization.

  12. Singlet Ground State Magnetism:

    DEFF Research Database (Denmark)

    Loidl, A.; Knorr, K.; Kjems, Jørgen;

    1979-01-01

    The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...... and the splitting increased rapidly as the transition temperature was approached in accordance with the predictions of the RPA-theory. The dispersion is analysed in terms of a phenomenological model using interactions up to the fourth nearest neighbour....

  13. Elevated aerosol layers modify the O2O2 absorption measured by ground-based MAX-DOAS

    Energy Technology Data Exchange (ETDEWEB)

    Ortega, Ivan; Berg, Larry K.; Ferrare, Richard A.; Hair, Johnathan W.; Hostetler, Chris A.; Volkamer, Rainer

    2016-06-01

    The oxygen collisional complex (O2-O2, or O4) is a greenhouse gas, and a calibration trace gas used to infer aerosol and cloud properties by Differential Optical Absorption Spectroscopy (DOAS). Recent reports suggest the need for an O4 correction factor (CFO4) when comparing simulated and measured O4 differential slant column densities (dSCD) by passive DOAS. We investigate the sensitivity of O4 dSCD simulations at ultraviolet (360 nm) and visible (477 nm) wavelengths towards separately measured aerosol extinction profiles. Measurements were conducted by the University of Colorado 2D-MAX-DOAS instrument and NASA’s multispectral High Spectral Resolution Lidar (HSRL-2) during the Two Column Aerosol Project (TCAP) at Cape Cod, MA in July 2012. During two case study days with (1) high aerosol load (17 July, AOD ~ 0.35 at 477 nm), and (2) near molecular scattering conditions (22 July, AOD < 0.10 at 477 nm) the measured and calculated O4 dSCDs agreed within 6.4±0.4% (360 nm) and 4.7±0.6% (477 nm) if the HSRL-2 profiles were used as input to the calculations. However, if in the calculations the aerosol is confined to the surface layer (while keeping AOD constant) we find 0.53ground-based MAX-DOAS. Opportunities to identify and better characterize these layers are also discussed.

  14. Elevated aerosol layers modify the O2O2 absorption measured by ground-based MAX-DOAS

    Energy Technology Data Exchange (ETDEWEB)

    Ortega, Ivan; Berg, Larry K.; Ferrare, Richard A.; Hair, Johnathan W.; Hostetler, Chris A.; Volkamer, Rainer

    2016-06-01

    The oxygen collisional complex (O2-O2, or O4) is a greenhouse gas, and a calibration trace gas used to infer aerosol and cloud properties by Differential Optical Absorption Spectroscopy (DOAS). Recent reports suggest the need for an O4 correction factor (CFO4) when comparing simulated and measured O4 differential slant column densities (dSCD) by passive DOAS. We investigate the sensitivity of O4 dSCD simulations at ultraviolet (360 nm) and visible (477 nm) wavelengths towards separately measured aerosol extinction profiles. Measurements were conducted by the University of Colorado 2D-MAX-DOAS instrument and NASA’s multispectral High Spectral Resolution Lidar (HSRL-2) during the Two Column Aerosol Project (TCAP) at Cape Cod, MA in July 2012. During two case study days with (1) high aerosol load (17 July, AOD ~ 0.35 at 477 nm), and (2) near molecular scattering conditions (22 July, AOD < 0.10 at 477 nm) the measured and calculated O4 dSCDs agreed within 6.4±0.4% (360 nm) and 4.7±0.6% (477 nm) if the HSRL-2 profiles were used as input to the calculations. However, if in the calculations the aerosol is confined to the surface layer (while keeping AOD constant) we find 0.53ground-based MAX-DOAS. Opportunities to identify and better characterize these layers are also discussed.

  15. Detection of the Zeeman effect in atmospheric O2 using a ground-based microwave radiometer

    Science.gov (United States)

    Navas-Guzmán, Francisco; Kämpfer, Niklaus; Murk, Axel; Larsson, Richard; Buehler, Stefan A.; Eriksson, Patrick

    2015-04-01

    In this work we study the Zeeman effect on stratospheric O2 using ground-based microwave radiometer measurements. The Zeeman effect is a phenomenon which occurs when an external magnetic field interacts with a molecule or an atom of total electron spin different from zero. Such an interaction will split an original energy level into several sub-levels [1]. In the atmosphere, oxygen is an abundant molecule which in its ground electronic state has a permanent magnetic dipole moment coming from two parallel electron spins. The interaction of the magnetic dipole moment with the Earth magnetic field leads to a Zeeman splitting of the O2 rotational transitions which polarizes the emission spectra. A special campaign was carried out in order to measure this effect in the oxygen emission line centered at 53.07 GHz in Bern (Switzerland). The measurements were possible using a Fast Fourier Transform (FFT) spectrometer with 1 GHz of band width to measure the whole oxygen emission line centered at 53.07 GHz and a narrow spectrometer (4 MHz) to measure the center of the line with a very high resolution (1 kHz). Both a fixed and a rotating mirror were incorporated to the TEMPERA (TEMPERature RAdiometer) radiometer in order to be able to measure under different observational angles. This new configuration allowed us to change the angle between the observational path and the Earth magnetic field direction. The measured spectra showed a clear polarized signature when the observational angles were changed evidencing the Zeeman effect in the oxygen molecule. In addition, simulations carried out with the Atmospheric Radiative Transfer Simulator (ARTS) [2] allowed us to verify the microwave measurements showing a very good agreement between model and measurements. The incorporation of this effect to the forward model will allow to extend the temperature retrievals beyond 50 km. This improvement in the forward model will be very useful for the assimilation of brightness temperatures in

  16. Experimental determination of spin orbital coupling states of O2(-)

    Science.gov (United States)

    Chen, Edward C. M.; Herder, Charles; Chang, Winston; Ting, Regina; Chen, Edward S.

    2006-06-01

    Electron affinities, Ea, E1 and A1 are reported for the 12 primary X, A-K (27 spin) states of O2(-): KeqT3/2 = (SanQan)(2πmek/h2)3/2exp(Ea/RT) k1 = A1T-1/2exp(-E1/RT). These are obtained from pulsed discharge electron capture detector data by rigorously including literature values and uncertainties in a global non-linear least-squares adjustment. Simple molecular orbital theory predicts 27 bonding and 27 anti-bonding low-lying spin states. For the first time, the positive Ea for the 27 bonding states are reported. The partition function ratios of the negative ion and neutral (SanQan), the A1(X-E) and the spin separations are from fundamental constants. The Ea (in eV) are as follows (with the spin states in brackets): [1.050, 1.070]; [0.915, 0.935]; [0.698, 0.718, 0.746, 0.782]; [0.734, 0.754]; [0.559, 0.587]; 0.518; [0.430, 0.450]; 0.380; 0.354; [0.286, 0.298, 0.318, 0.346]; [0.232, 0.252]; [0.172, 0.184, 0.204, 0.232]. The activation energies (in eV) are as follows: E1(X-C) 1.0; E1(D,E) 1.0, 0.8, 0.6; E1(F-K) 0.12-0.08. The Ea and E1 are used to calculate bonding Herschbach ionic Morse-Person empirical curves.

  17. Spinodal equation of state for rutile TiO2

    DEFF Research Database (Denmark)

    Francisco, E.; Bermejo, M.; Baonza, V. Garcia

    2003-01-01

    )-temperature (T) data of the rutile phase of TiO2. We show that results of ab initio perturbed ion calculations and very recent x-ray-diffraction experiments of isothermal compression on this system closely follow the spinodal conduct. The computational scheme permits the incorporation of temperature effects...

  18. PHOTOCATALYTIC DEGRADATION OF INDIGO CARMINE BY TiO2/ACTIVATED CARBON DERIVED FROM WASTE COFFEE GROUNDS

    Directory of Open Access Journals (Sweden)

    Irwan Irwan

    2016-03-01

    Full Text Available TiO2/activated carbon derived from waste coffee grounds (TiO2/WCGAC has been prepared by a sol gel method . Waste coffee ground was chemically activated using hydrochloric acid 0.1 M solution and modified with titanium tetraisopropoxide as TiO2 precursor. The structural features of the photocatalyst was investigated by X-ray diffraction (XRD, scanning electron microscope energy dispersive X-ray spectroscopy (SEM EDX,  Fourier transform infrared spectroscopy (FT-IR and nitrogen adsorption-desorption. The XRD results showed that TiO2 is anatase and rutile phase, while FTIR spectra confirmed the presence of  Ti-O groups. The specifics surface area of TiO2/WCGAC was higher than that of activated carbon derived from waste coffee grounds. The photocatalytic activity of TiO2/WGCAC has been evaluated for degradation of indigo carmine solution under UV and solar light irradiation. It was found that degradation percentage of indigo carmine under solar light was higher than that of under UV light.

  19. Ground state of 16O

    Science.gov (United States)

    Pieper, Steven C.; Wiringa, R. B.; Pandharipande, V. R.

    1990-01-01

    A variational method is used to study the ground state of 16O. Expectation values are computed with a cluster expansion for the noncentral correlations in the wave function; the central correlations and exchanges are treated to all orders by Monte Carlo integration. The expansion has good convergence. Results are reported for the Argonne v14 two-nucleon and Urbana VII three-nucleon potentials.

  20. Improvements to the OMI O2-O2 operational cloud algorithm and comparisons with ground-based radar-lidar observations

    Science.gov (United States)

    Pepijn Veefkind, J.; de Haan, Johan F.; Sneep, Maarten; Levelt, Pieternel F.

    2016-12-01

    The OMI (Ozone Monitoring Instrument on board NASA's Earth Observing System (EOS) Aura satellite) OMCLDO2 cloud product supports trace gas retrievals of for example ozone and nitrogen dioxide. The OMCLDO2 algorithm derives the effective cloud fraction and effective cloud pressure using a DOAS (differential optical absorption spectroscopy) fit of the O2-O2 absorption feature around 477 nm. A new version of the OMI OMCLDO2 cloud product is presented that contains several improvements, of which the introduction of a temperature correction on the O2-O2 slant columns and the updated look-up tables have the largest impact. Whereas the differences in the effective cloud fraction are on average limited to 0.01, the differences of the effective cloud pressure can be up to 200 hPa, especially at cloud fractions below 0.3. As expected, the temperature correction depends on latitude and season. The updated look-up tables have a systematic effect on the cloud pressure at low cloud fractions. The improvements at low cloud fractions are very important for the retrieval of trace gases in the lower troposphere, for example for nitrogen dioxide and formaldehyde. The cloud pressure retrievals of the improved algorithm are compared with ground-based radar-lidar observations for three sites at mid-latitudes. For low clouds that have a limited vertical extent the comparison yields good agreement. For higher clouds, which are vertically extensive and often contain several layers, the satellite retrievals give a lower cloud height. For high clouds, mixed results are obtained.

  1. Interception of excited vibrational quantum states by O2 in atmospheric association reactions.

    Science.gov (United States)

    Glowacki, David R; Lockhart, James; Blitz, Mark A; Klippenstein, Stephen J; Pilling, Michael J; Robertson, Struan H; Seakins, Paul W

    2012-08-31

    Bimolecular reactions in Earth's atmosphere are generally assumed to proceed between reactants whose internal quantum states are fully thermally relaxed. Here, we highlight a dramatic role for vibrationally excited bimolecular reactants in the oxidation of acetylene. The reaction proceeds by preliminary adduct formation between the alkyne and OH radical, with subsequent O(2) addition. Using a detailed theoretical model, we show that the product-branching ratio is determined by the excited vibrational quantum-state distribution of the adduct at the moment it reacts with O(2). Experimentally, we found that under the simulated atmospheric conditions O(2) intercepts ~25% of the excited adducts before their vibrational quantum states have fully relaxed. Analogous interception of excited-state radicals by O(2) is likely common to a range of atmospheric reactions that proceed through peroxy complexes.

  2. Solid-state dewetting of ultra-thin Au films on SiO2 and HfO2

    Science.gov (United States)

    Seguini, G.; Llamoja Curi, J.; Spiga, S.; Tallarida, G.; Wiemer, C.; Perego, M.

    2014-12-01

    Ultra-thin Au films with thickness (h) ranging from 0.5 to 6.0 nm were deposited at room temperature (RT) by means of e-beam evaporation on SiO2 and HfO2. Due to the natural solid-state dewetting (SSD) of the as-deposited films, Au nanoparticles (NPs) were formed on the substrates. By properly adjusting the h value, the size and the density of the Au NPs can be finely tuned. For h = 0.5 nm, spherical-like Au NPs with diameter below 5 nm and density in the order of 1012 Au NPs cm-2 were obtained without any additional thermal treatment independently from the substrate. The dependence of the Au NPs characteristics on the substrate starts to be effective for h ≥ 1.0 nm where the Au NPs diameter is in the 5-10 nm range and the density is around 1011 Au NPs cm-2. The effect of a subsequent high temperature (400-800 °C) annealing in N2 atmosphere on the Au NPs was investigated as well. For h ≤ 1.0 nm, the Au NPs characteristics evidenced an excellent thermal stability. Whereas the thermal treatment affects the cristallinity of the Au NPs. For the thicker films (2.0 ≤ h ≤ 6.0 nm), the thermal treatment becomes effective to induce the SSD. The proposed methodology can be exploited for the synthesis of Au NPs with diameter below 10 nm on different substrates at RT.

  3. Solid-State Synthesis and Photocatalytic Activity of Polyterthiophene Derivatives/TiO2 Nanocomposites

    Directory of Open Access Journals (Sweden)

    Ruxangul Jamal

    2014-05-01

    Full Text Available Poly(3,4-propylenedioxy-2,2':5',2"-terthiophene/TiO2 and poly(3,4-(2,2-dimethylenepropylenedioxy-2,2':5',2"-terthiophene/TiO2 nanocomposites were synthesized by a simple solid-state method. Additionally, the poly(3,4-propylenedioxy thiophene/TiO2 and poly(3,4-2,2-dimethylenepropylenedioxythiophene/TiO2 nanocomposites were synthesized in a similar manner for comparison. The structure and morphology were characterized by Fourier transform infrared (FTIR, ultraviolet-visible (UV-Vis absorption spectroscopy, X-ray diffraction (XRD and transmission electron microscopy (TEM. The photocatalytic activities of the nanocomposites were examined through the degradation processes of a methylene blue (MB solution under UV light and sunlight irradiation. The results of FTIR and UV-Vis spectra showed that the composites were successfully synthesized by solid-state method and the poly(3,4-propylenedioxy-2,2':5',2"-terthiophene/TiO2 and poly(3,4-(2,2-dimethylenepropylenedioxy-2,2':5',2"-terthiophene/TiO2 nanocomposite had a higher oxidation degree and conjugation length than others. The results also indicated that the TiO2 had no effect on the crystallinity of composites, but was well embedded in the polymer matrix. Additionally, the highest degradation efficiency of 90.5% occurred in the case of the poly(3,4-propylenedioxy-2,2':5',2"-terthiophene/TiO2 nanocomposite.

  4. First principles study of the magnetism driven by cation defects in CeO2: the important role of O2p states

    Institute of Scientific and Technical Information of China (English)

    Lu Zhan-Sheng; Ma Dong-Wei; Zhang Jing; Xu Guo-Liang; Yang Zong-Xian

    2012-01-01

    The magnetism driven by cation defects in undoped CeO2 bulk and thin films is studied by the density functional theory corrected for on-site Coulomb interactions (DFT+U) with U =5 eV for the Ce4f states and U =7 eV for the O2p states.It is found that the Ce vacancies can induce a magnetic moment of the ~ 4 μB/supercell,which arises mainly from the 2p hole state of the nearest neighbouring O atom (~ 1 μB on per oxygen) to the Ce vacancy.The effect of the methodology is investigated,indicating that U =7 eV for the O2p state is necessary to obtain the localized O2p hole state in defective ceria with cation vacancies.

  5. The role of high Rydberg states in enhanced O- formation in a pulsed O2 discharge

    Science.gov (United States)

    Ding, W. X.; Pinnaduwage, L. A.; Tav, C.; McCorkle, D. L.

    1999-08-01

    Formation of O- ions in a pulsed discharge of O2 was investigated in a Langmuir-probe-assisted photodetachment experiment. A large enhancement of negative ion formation was observed in the afterglow. Experimental results are consistent with O- formation via electron attachment to high Rydberg states of O2 that survive into the afterglow. Such excited states can be produced by high-energy electron impact during the discharge. The lifetime of high-Rydberg molecules is estimated to be longer than 10 microseconds. The efficient production of O- ion by electron attachment to high-Rydberg O2 molecules was further confirmed in a laser excitation experiment. The O- ions and O atoms produced via enhanced dissociative electron attachment to excited states of O2 may be important for the chemical processes that occur in pulsed plasma remediation of contaminated air.

  6. O2 evolution and cyclic electron flow around photosystem I in long-term ground batch culture of Euglena gracilis

    Science.gov (United States)

    An, Yanjun; Wang, Suqin; Hao, Zongjie; Zhou, Yiyong; Liu, Yongding

    2014-12-01

    Based on the purpose of better exploring the function of green producers in the closed aquatic biological life support system, the condition of dynamic O2 evolution and performance of cyclic electron flow around photosystem I (CEF-PSI) in long-term ground batch culture of Euglena gracilis were studied, the relationship between linear electron flow (LEF) and CEF-PSI was revealed, the function of CEF-PSI was investigated. Excellent consistency in O2 evolution pattern was observed in cultures grown in both closed and open containers, O2 evolution was strictly suppressed in phase 1, but the rate of it increased significantly in phase 2. CEF-PSI was proposed to be active during the whole course of cultivation, even in the declining phase 3, it still operated at the extent of 47-55%. It is suggested that the relationship between LEF and CEF-PSI is not only competition but also reciprocity. CEF-PSI was proposed to contribute to the considerable growth in phase 1; it was also suggested to play an important protective role against photosystem II (PSII) photoinhibition at the greatly enhanced level (approximately 80-95%) on the 2nd day. Our results in this research suggest that E. gracilis had very particular photosynthetic characteristics, the strict O2 evolution suppression in the initial culture phase might be a special light acclimation behavior, and CEF-PSI could be an important mechanism involved in this kind of adaptation to the changeable light environment.

  7. Spin-orbit coupling in O2(v)+O2 collisions. II. Quantum scattering calculations on dimer states involving the X 3 Sigma g -, a 1 Delta g, and b 1 Sigma g + states of O2.

    Science.gov (United States)

    Dayou, Fabrice; Hernández, Marta I; Campos-Martínez, José; Hernández-Lamoneda, Ramón

    2007-05-21

    The dynamics of collisional deactivation of O(2)(X (3)Sigma(g) (-),v=20-32) by O(2)(X (3)Sigma(g) (-),v(')=0) is investigated in detail by means of quantum-mechanical calculations. The theoretical approach involves ab initio potential energy surfaces correlating to the X (3)Sigma(g) (-), a (1)Delta(g), and b (1)Sigma(g) (+) states of O(2) and their corresponding spin-orbit couplings [F. Dayou, M. I. Hernandez, J. Campos-Martinez, and R. Hernandez-Lamoneda, J. Chem. Phys. 123, 074311 (2005)]. Accurate Rydberg-Klein-Rees potentials are included in order to improve the description of the vibrational structure of the fragments. The calculated Boltzmann-averaged depletion probabilities display a dependence with v in good agreement with experimental measurements. The onset of the vibrational-to-electronic (V-E) depletion mechanism is noticeable for v>/=26, and it is due to energy transfer to both a (1)Delta(g) and b (1)Sigma(g) (+) states of the diatom. For O(2)(X (3)Sigma(g) (-),v=28), a further and sharp increase in the removal probabilities is caused by a near degeneracy with the O(2)(b (1)Sigma(g) (+),v=19) vibrational state. Analysis of the temperature dependence of the Boltzmann-averaged probabilities indicates a transition from the vibrational-to-translational to the V-E energy transfer regime, which can be traced back to the behavior of the inelastic probabilities as functions of kinetic energy. Furthermore, branching ratios for outcomes through the three different electronic states show a strong propensity towards populating a unique vibrational level within each electronic state. These results provide supported evidence that spin-orbit couplings account for a large portion of the "dark channel" reported in total depletion measurements. New insight for further experimental and theoretical investigations is also given.

  8. Influence of Different Subsistence States of CeO2-ZrO2 Mixed Oxides in Catalyst Coating on Catalytic Properties

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The metallic substrate-catalysts with different subsistence states of CeO2-ZrO2 mixed oxides were prepared and the catalytic properties were investigated. The studies on CeO2-ZrO2-V2O5-CuO mixed oxides which were prepared by coprecipitation, show that the doping of V5+ and Cu2+ in CeO2-ZrO2 mixed oxides can enhance the catalytic activity and thermal stability of coating materials. Moreover, different additives were doped in slurries of γ-Al2O3 to investigate the influence of additives on oxidation activity of catalysts. The mixture of ceria-zirconia, alkali metals and other rare earths acting as additives exhibits promotion effect on oxidation activity by optimizing the distribution of oxygen on the surface and in the bulk of ceria species. This mentioned mixture was mixed with γ-Al2O3 and a newly proposed active component to prepare a new catalyst. Afterward, the influence of thermal treatment on the new catalyst were investigated by calcinations at 500, 650, 750, 800, 850 and 900 ℃ for 2 h. The light-off curves of CO and HC show that after being treated at 650~750 ℃, catalysts present the best activity. XRD patterns show that ceria and zirconia species in the newly proposed active component form a phase of extra CeO2-ZrO2 mixed oxides on the surface of catalysts after the thermal treatment at 750 ℃, which has practical value for improving the preparation process and promoting the catalytic properties. Moreover, XPS results imply the existence of Ce1-xPdxO2-σ and Ce1-xPtxO2-σ on the surface of these treated samples, which may show influence on the catalytic activities.

  9. Gap states in the electronic structure of SnO2 single crystals and amorphous SnOx thin films

    Science.gov (United States)

    Haeberle, J.; Machulik, S.; Janowitz, C.; Manzke, R.; Gaspar, D.; Barquinha, P.; Schmeißer, D.

    2016-09-01

    The electronic structure of a SnO2 single crystal is determined by employing resonant photoelectron spectroscopy. We determine the core level, valence band, and X-ray absorption (XAS) data and compare these with those of amorphous SnOx thin films. We find similar properties concerning the data of the core levels, the valence band features, and the absorption data at the O1s edge. We find strong signals arising from intrinsic in-gap states and discuss their origin in terms of polaronic and charge-transfer defects. We deduce from the XAS data recorded at the Sn3d edge that the Sn4d10 ground state has contributions of 4d9 and 4d8 states due to configuration interaction. We identify localized electronic states depending on the strength of the 4d-5s5p interaction and of the O2p-to-Sn4d charge-transfer processes, both appear separated from the extended band-like states of the conduction band. For the amorphous SnOx thin films, significant differences are found only in the absorption data at the Sn3d-edge due to a stronger localization of the in-gap states.

  10. Solid-state, planar photoelectrocatalytic devices using a nanosized TiO2 layer.

    Science.gov (United States)

    Shang, Jing; Xie, Shaodong; Zhu, Tong; Li, Jia

    2007-11-15

    Solid-state planar photoelectrocatalytic devices using a nanosized Ti02 layer have been fabricated and used in the photodegradation of gaseous formaldehyde (HCHO). It is discovered for the first time that in the photocatalytic degradation of HCHO over TiO2 film, besides a well-known process of exciton dissociation expressed as TiO2* --> e(-) + h+ (process A), there exists an HCHO-involved process of exciton dissociation expressed as TiO2 + HCHO* --> TiO2(-) + HCHO+ (process B); these two processes have comparable contributions to the electron photogeneration. A biased photocatalytic device is unable to photodegrade HCHO under the nitrogen condition, but under the air condition, a positive synergic effect of bias on the photodegradation of HCHO over the planar photoelectrocatalytic device has been observed, mainly attributed to it that the horizontal electric field can displace electrons generated via process B away from their counterparts, effectively suppressing hole-electron recombination on TiO2 surface and thereby leading to the enhanced formation of O2- species. The current research points out that the planar photoelectrocatalytic device can provide the in-depth investigations on the mechanisms of the photocatalytic degradation over nanosized semiconductor oxide films, and also have potential application in decomposing and mineralizing organic gas-phase pollutants.

  11. Langevin equation path integral ground state.

    Science.gov (United States)

    Constable, Steve; Schmidt, Matthew; Ing, Christopher; Zeng, Tao; Roy, Pierre-Nicholas

    2013-08-15

    We propose a Langevin equation path integral ground state (LePIGS) approach for the calculation of ground state (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a ground state formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.

  12. Ni-CeO2 Cermets Synthesis by Solid State Sintering of Ni/CeO2 Multilayer

    Directory of Open Access Journals (Sweden)

    Aleksandras ILJINAS

    2013-12-01

    Full Text Available Nickel and gadolinium doped cerium oxide (GDC cermet is intensively investigated for an application as an anode material for solid oxide fuel cells based on various electrolytes. The purpose of the present investigation is to analyze morphology, microstructure, and optical properties of deposited and annealed for one hour in the temperatures from 500 ºC to 900 ºC Ni/CeO2 multilayer thin films deposited by sputtering. The crystallographic structure of thin films was investigated by X-ray diffraction. The morphology of the film cross-section was investigated with scanning electron microscope. The elemental analysis of samples was investigated by energy-dispersive X-ray spectroscopy. The fitting of the optical reflectance data was made using Abeles matrix method that is used for the design of interference coatings. The film cross-section of the post-annealed samples consisted of four layers. The first CeO2 layer (on Si had the same fine columnar structure with no features of Ni intermixing. The part of Ni (middle-layer after annealing was converted to NiO with grain size exceeding 100 nm. The CeO2 layer deposited on Ni was divided into two layers. Lower layer had small grains not exceeding 25 nm and consisting of NiO and CeO2 mixture. Upper layer consisted of CeO2 columns with approximate thickness of 50 nm. Ni sample annealed at 600 ºC was fully oxidized. The NiO thickness and refraction index were almost steady after annealing in various temperatures. The approximation of experimental reflectance data was successful only for the samples with one transparent homogeneous layer. The reflectance of the Ni/CeO2 samples annealed at intermediate temperatures could not be fitted using one-layer or three-layer model. That may show that a simplified model could not be implemented.  The real system has complicated distribution of refraction index. DOI: http://dx.doi.org/10.5755/j01.ms.19.4.3073

  13. O2 Binding to Heme is Strongly Facilitated by Near‐Degeneracy of Electronic States

    DEFF Research Database (Denmark)

    Kepp, Kasper P.

    2013-01-01

    electronic singlet and heptet states for bound and dissociated O2. The experimental activation enthalpy of dissociation (∼82 kJ mol−1) was also accurately computed (∼75 kJ mol−1) with an actual barrier height of ∼60 kJ mol−1 plus a vibrational component of ∼10 and ∼5 kJ mol−1 due to the spin‐forbidden nature......‐forbidden binding of O2 to heme, so fundamental to higher life forms, is fast and reversible....

  14. On the ground state of metallic hydrogen

    Science.gov (United States)

    Chakravarty, S.; Ashcroft, N. W.

    1978-01-01

    A proposed liquid ground state of metallic hydrogen at zero temperature is explored and a variational upper bound to the ground state energy is calculated. The possibility that the metallic hydrogen is a liquid around the metastable point (rs = 1.64) cannot be ruled out. This conclusion crucially hinges on the contribution to the energy arising from the third order in the electron-proton interaction which is shown here to be more significant in the liquid phase than in crystals.

  15. A global approach to ground state solutions

    Directory of Open Access Journals (Sweden)

    Philip Korman

    2008-08-01

    Full Text Available We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.

  16. A global approach to ground state solutions

    OpenAIRE

    2008-01-01

    We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.

  17. All-solid-state electrochemical capacitors using MnO2 electrode/SiO2-Nafion electrolyte composite prepared by the sol-gel process

    Science.gov (United States)

    Shimamoto, Kazushi; Tadanaga, Kiyoharu; Tatsumisago, Masahiro

    2014-02-01

    Electrode-electrolyte composites of MnO2 active material, acetylene black (AB), and SiO2-Nafion solid electrolyte were prepared using the sol-gel process to form good solid-solid interfaces. The composites were obtained by the addition of MnO2 and AB into a sol of hydrolyzed tetraethoxysilane with Nafion, and successive solidification of the precursor sol. Scanning electron microscope and energy dispersive X-ray spectroscopy measurements show that good solid-solid interface is formed between electrodes and solid electrolytes in the composites. All-solid-state hybrid capacitors were fabricated using the composites or the hand-grinding mixture of MnO2, AB and SiO2-Nafion powder as positive electrodes, activated carbon powder as a negative electrode, and phosphosilicate gel as a solid electrolyte. The all-solid-state hybrid capacitors using the composites exhibit larger capacitances and better rate performance than the capacitors using the electrode prepared by hand-mixing of powders. Specific discharge capacitances of the capacitor with the composite are 85 F g-1 for the one with the composite electrode and 48 F g-1 for the one with the hand-mixed electrode, at 1 mA cm-2. Moreover, the all-solid-state capacitors using the composite electrode can be operated at temperatures between -30 °C and 60 °C.

  18. Excited-state dynamics of size-dependent colloidal TiO2-Au nanocomposites

    Science.gov (United States)

    Karam, Tony E.; Khoury, Rami A.; Haber, Louis H.

    2016-03-01

    The ultrafast excited-state dynamics of size-dependent TiO2-Au nanocomposites synthesized by reducing gold nanoclusters to the surface of colloidal TiO2 nanoparticles are studied using pump-probe transient absorption spectroscopy with 400 nm excitation pulses. The results show that the relaxation processes of the plasmon depletion band, which are described by electron-phonon and phonon-phonon scattering lifetimes, are independent of the gold nanocluster shell size surrounding the TiO2 nanoparticle core. The dynamics corresponding to interfacial electron transfer between the gold nanoclusters and the TiO2 bandgap are observed to spectrally overlap with the gold interband transition signal, and the electron transfer lifetimes are shown to significantly decrease as the nanocluster shell size increases. Additionally, size-dependent periodic oscillations are observed and are attributed to acoustic phonons of a porous shell composed of aggregated gold nanoclusters around the TiO2 core, with frequencies that decrease and damping times that remain constant as the nanocluster shell size increases. These results are important for the development of improved catalytic nanomaterial applications.

  19. Theoretical prediction of ion conductivity in solid state HfO2

    Institute of Scientific and Technical Information of China (English)

    Zhang Wei; Chen Wen-Zhou; Sun Jiu-Yu; Jiang Zhen-Yi

    2013-01-01

    A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation.Geometric and electronic structures of pure bulks exhibit similarity for the two materials.Negative formation enthalpy and negative vacancy formation energy are found for YSH (yttria-stabilized hafnia) and YSZ (yttriastabilized zirconia),suggesting the stability of both materials.Low activation energies (below 0.7 eV) of diffusion are found in both materials,and YSH's is a little higher than that of YSZ.In addition,for both HfO2 and ZrO2,the supercells with native oxygen vacancies are also studied.The so-called defect states are observed in the supercells with neutral and +1 charge native vacancy but not in the +2 charge one.It can give an explanation to the relatively lower activation energies of yttria-doped oxides and +2 charge vacancy supercells.A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us,and we attribute this to the different ion vibrations at different temperatures.

  20. Synthesis, characterization and photocatalytic activity of fluorine doped TiO2 nanoflakes synthesized using solid state reaction method.

    Science.gov (United States)

    Umadevi, M; Parimaladevi, R; Sangari, M

    2014-01-01

    Fluorine doped TiO2 were synthesized by solid state reaction method. Optical and structural properties of fluorine doped TiO2 were investigated by X-ray diffraction, Fourier transform infrared spectroscopy, UV-vis diffusion reflectance spectroscopy and scanning electron microscopic techniques. The prepared fluorine doped TiO2 was smaller in size with respect to pure TiO2 and it is tetragonal in crystalline structure. Nanoflakes like structure of pure and fluorine doped TiO2 was confirmed from SEM image. Fluorine doped TiO2 shows smaller band gap, high strain and dislocation density when compared to pure TiO2. It also has higher photocatalytic activity with respect to pure TiO2.

  1. Ground states for nonuniform periodic Ising chains

    Science.gov (United States)

    Martínez-Garcilazo, J. P.; Ramírez, C.

    2015-04-01

    We generalize Morita's works [J. Phys. A 7, 289 (1974), 10.1088/0305-4470/7/2/014; J. Phys. A 7, 1613 (1974), 10.1088/0305-4470/7/13/015] on ground states of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular ground states. We illustrate the results and give the ground state diagrams in several cases.

  2. Theoretical study of the low-lying bound states of O2

    Science.gov (United States)

    Partridge, Harry; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1991-01-01

    It is demonstrated that a complete-active-space self-consistent-field (CASSCF) (2p)/MRCI + Q (multireference configuration interaction with a Davidson correction) description in a (13s8p6d 4f2g)/((5s4p3d 2f1g) atomic natural orbits (ANO) basis set supplemented with diffuse functions provides a quantitative description of the six lowest states of O2. The calculated potentials are within 0.05 eV (1.2 kilocal/mol) of accurate experimental results. The importance of substantially expanding the primitive basis set has been investigated, and it is demonstrated that such expansions yield insignificant improvement in the spectroscopic constants. Potential energy curves have also been reported for the weakly bound states of O2. The 5Pi(g) state is estimated to have a D(e) of 0.16 +/- 0.03 eV. The upper bound of D(e) is found to be sufficiently large that the importance of this state as a precursor for the formation of O2 (b 1Sigma(t)(+)) and O(1S) should be reconsidered.

  3. Solid-state synthesis and characterization of LiCoO2 and LiNiCo1–O2 solid solutions

    Indian Academy of Sciences (India)

    P Periasamy; B Ramesh Babu; R Thirunakaran; N Kalaiselvi; T Prem Kumar; N G Renganathan; M Raghavan; N Muniyandi

    2000-10-01

    Solid solutions of compositions LiNiCo1–O2 ( = 0.0, 0.1 and 0.2) were prepared by solid-state fusion synthesis from carbonate precursors. Material characterization was carried out using XRD. Formation mechanisms of the products are discussed in the light of TG/DTA results. Nickel-containing compositions gave higher discharge capacities and smaller hystereses in their charge–discharge profiles which make them more attractive than pristine LiCoO2 as cathode materials in high-energy lithium cells. The lower loss in capacity per cycle for cells with unsubstituted LiCoO2 , as determined from cycling studies up to 25 cycles, makes it more suitable than the substituted ones for long cycle-life cells with low capacity fade.

  4. Adsorption properties versus oxidation states of rutile TiO2(110)

    DEFF Research Database (Denmark)

    Martinez, Umberto; Hammer, Bjørk

    2011-01-01

    Using density functional theory we have studied the adsorption properties of different atoms and molecules deposited on a stoichiometric, reduced, and oxidized rutile TiO2(110) surface. Depending on the oxidation state of the surface, electrons can flow from or to the substrate and, therefore...... of the charge flow depends on the oxidation state of the rutile surface and on the adsorption site. Generally, the charging effect leads to more stable complexes. However, the increase in the binding energy of the adsorbates is highly dependent on the electronic states of the surface prior to the adsorption...

  5. The Two-Dimensional MnO2/Graphene Interface: Half-metallicity and Quantum Anomalous Hall State

    KAUST Repository

    Gan, Liyong

    2015-10-07

    We explore the electronic properties of the MnO2/graphene interface by first-principles calculations, showing that MnO2 becomes half-metallic. MnO2 in the MnO2/graphene/MnO2 system provides time-reversal and inversion symmetry breaking. Spin splitting by proximity occurs at the Dirac points and a topologically nontrivial band gap is opened, enabling a quantum anomalous Hall state. The half-metallicity, spin splitting, and size of the band gap depend on the interfacial interaction, which can be tuned by strain engineering.

  6. Influence of fluid and volume state on PaO2 oscillations in mechanically ventilated pigs.

    Science.gov (United States)

    Bodenstein, Marc; Bierschock, Stephan; Boehme, Stefan; Wang, Hemei; Vogt, Andreas; Kwiecien, Robert; David, Matthias; Markstaller, Klaus

    2013-03-01

    Varying pulmonary shunt fractions during the respiratory cycle cause oxygen oscillations during mechanical ventilation. In artificially damaged lungs, cyclical recruitment of atelectasis is responsible for varying shunt according to published evidence. We introduce a complimentary hypothesis that cyclically varying shunt in healthy lungs is caused by cyclical redistribution of pulmonary perfusion. Administration of crystalloid or colloid infusions would decrease oxygen oscillations if our hypothesis was right. Therefore, n=14 mechanically ventilated healthy pigs were investigated in 2 groups: crystalloid (fluid) versus no-fluid administration. Additional volume interventions (colloid infusion, blood withdrawal) were carried out in each pig. Intra-aortal PaO2 oscillations were recorded using fluorescence quenching technique. Phase shift of oxygen oscillations during altered inspiratory to expiratory (I:E) ventilation ratio and electrical impedance tomography (EIT) served as control methods to exclude that recruitment of atelectasis is responsible for oxygen oscillations. In hypovolemia relevant oxygen oscillations could be recorded. Fluid and volume state changed PaO2 oscillations according to our hypothesis. Fluid administration led to a mean decline of 105.3 mmHg of the PaO2 oscillations amplitude (PPaO2 oscillations.

  7. Ground states of linearly coupled Schrodinger systems

    Directory of Open Access Journals (Sweden)

    Haidong Liu

    2017-01-01

    Full Text Available This article concerns the standing waves of a linearly coupled Schrodinger system which arises from nonlinear optics and condensed matter physics. The coefficients of the system are spatially dependent and have a mixed behavior: they are periodic in some directions and tend to positive constants in other directions. Under suitable assumptions, we prove that the system has a positive ground state. In addition, when the L-infinity-norm of the coupling coefficient tends to zero, the asymptotic behavior of the ground states is also obtained.

  8. Trapped Antihydrogen in Its Ground State

    CERN Document Server

    Gabrielse, G; Kolthammer, W S; McConnell, R; Richerme, P; Grzonka, D; Oelert, W; Sefzick, T; Zielinski, M; Fitzakerley, D W; George, M C; Hessels, E A; Storry, C H; Weel, M; Mullers, A; Walz, J

    2012-01-01

    Antihydrogen atoms are confined in an Ioffe trap for 15 to 1000 seconds -- long enough to ensure that they reach their ground state. Though reproducibility challenges remain in making large numbers of cold antiprotons and positrons interact, 5 +/- 1 simultaneously-confined ground state atoms are produced and observed on average, substantially more than previously reported. Increases in the number of simultaneously trapped antithydrogen atoms H are critical if laser-cooling of trapped antihydrogen is to be demonstrated, and spectroscopic studies at interesting levels of precision are to be carried out.

  9. Charge-transfer states and optical transitions at the pentacene-TiO2 interface

    Science.gov (United States)

    Ljungberg, M. P.; Vänskä, O.; Koval, P.; Koch, S. W.; Kira, M.; Sánchez-Portal, D.

    2017-03-01

    Pentacene molecules have recently been observed to form a well-ordered monolayer on the (110) surface of rutile TiO2, with the molecules adsorbed lying flat, head to tail. With the geometry favorable for direct optical excitation and given its ordered character, this interface seems to provide an intriguing model to study charge-transfer excitations where the optically excited electrons and holes reside on different sides of the organic–inorganic interface. In this work, we theoretically investigate the structural and electronic properties of this system by means of ab initio calculations and compute its excitonic absorption spectrum. Molecular states appear in the band gap of the clean TiO2 surface, which enables charge-transfer excitations directly from the molecular HOMO to the TiO2 conduction band. The calculated optical spectrum shows a strong polarization dependence and displays excitonic resonances corresponding to the charge-transfer states, which could stimulate new experimental work on the optical response of this interface.

  10. Ground state of a confined Yukawa plasma

    CERN Document Server

    Henning, C; Block, D; Bonitz, M; Golubnichiy, V; Ludwig, P; Piel, A

    2006-01-01

    The ground state of an externally confined one-component Yukawa plasma is derived analytically. In particular, the radial density profile is computed. The results agree very well with computer simulations on three-dimensional spherical Coulomb crystals. We conclude in presenting an exact equation for the density distribution for a confinement potential of arbitrary geometry.

  11. Rearrangements in ground and excited states

    CERN Document Server

    de Mayo, Paul

    1980-01-01

    Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;

  12. Studies of the state of CuO on TiO2 and CeO2/TiO2 and their activity in NO+CO reaction%CuO负载在TiO2和CeO2-TiO2上对NO+CO反应的催化作用

    Institute of Scientific and Technical Information of China (English)

    楼莉萍; 陈英旭; 蒋晓原; 周仁贤; 郑小明

    2003-01-01

    用NO+CO微反流动法、TPR、XRD、BET和NO-TPD等技术研究了CuO在TiO2和CeO2-TiO2上对NO+CO的催化还原作用.实验表明,不同负载量的CuO在TiO2上,其NO+CO的反应活性以Cu12-Ti为最佳,在反应温度为400℃时,NO的转化率达到100%;且CuO负载在CeO2-TiO2上其活性随CeO2含量的增加而提高,Cu12-Ce10-Ti在300℃时就能使NO达到100%转化.XRD和TPR结果显示,该体系催化活性的高低,与CuO在TiO2和CeO2/TiO2上高度分散的Cu物种及形成细颗粒的晶相CuO物种有非常密切的关系;NO-TPD结果显示,催化剂还原活性的高低和NO在催化剂表面的脱出与分解难易程度有关.

  13. P-doped TiO2 nanoparticles film coated on ground glass substrate and the repeated photodegradation of dye under solar light irradiation

    Science.gov (United States)

    Lv, Yingying; Yu, Leshu; Zhang, Xiaolan; Yao, Jinyan; Zou, Ruyi; Dai, Zheng

    2011-04-01

    The convenient reuse of photocatalysts is essential to the practical application in the degradation of organic pollutant. In this study, compact P-doped TiO2 film coated on ground glass substrate was easily achieved by layer-by-layer assembly technique. Thus such an elaborate complex system exhibited very convenient in recycling photocatalyst in the degradation of dye with high catalytic activity. The excellent performance of P-TiO2 film coated on ground glass substrates endows the assembled route potential in purifying waste water.

  14. Adsorption properties versus oxidation states of rutile TiO2(110)

    DEFF Research Database (Denmark)

    Martinez, Umberto; Hammer, Bjørk

    2011-01-01

    Using density functional theory we have studied the adsorption properties of different atoms and molecules deposited on a stoichiometric, reduced, and oxidized rutile TiO2(110) surface. Depending on the oxidation state of the surface, electrons can flow from or to the substrate and, therefore...... of the charge flow depends on the oxidation state of the rutile surface and on the adsorption site. Generally, the charging effect leads to more stable complexes. However, the increase in the binding energy of the adsorbates is highly dependent on the electronic states of the surface prior to the adsorption...... event. In this work we have analyzed in details these mechanisms and we have also established a direct correlation between the enhanced binding energy of the adsorbates and the induced gap states...

  15. Epiphyte-cover on seagrass (Zostera marina L. leaves impedes plant performance and radial O2 loss from the below-ground tissue

    Directory of Open Access Journals (Sweden)

    Kasper Elgetti Brodersen

    2015-08-01

    Full Text Available The O2 budget of seagrasses is a complex interaction between several sources and sinks, which is strongly regulated by light availability and mass transfer over the diffusive boundary layer (DBL surrounding the plant. Epiphyte growth on leaves may thus strongly affect the O2 availability of the seagrass plant and its capability to aerate its rhizosphere as a defence against plant toxins.We used electrochemical and fiber-optic microsensors to quantify the O2 flux, DBL and light microclimate around leaves with and without filamentous algal epiphytes. We also quantified the below-ground radial O2 loss from roots (~1 mm from the root-apex to elucidate how this below-ground oxic microzone was affected by the presence of epiphytes.Epiphyte-cover on seagrass leaves (~21% areal cover resulted in reduced light quality and quantity for photosynthesis, thus leading to reduced plant fitness. A ~4 times thicker diffusive boundary layer around leaves with epiphyte-cover impeded gas (and nutrient exchange with the surrounding water-column and thus the amount of O2 passively diffusing into the leaves in darkness. During light exposure of the leaves, radial oxygen loss from the below-ground tissue was ~2 times higher from plants without epiphyte-cover. In contrast, no O2 was detectable at the surface of the root-cap tissue of plants with epiphyte-cover during darkness, leaving the plants more susceptible to sulphide intrusion.Epiphyte growth on seagrass leaves thus negatively affects the light climate and O2 uptake in darkness, hampering the plants performance and thereby reducing the oxidation capability of its below-ground tissue.

  16. Trapping cold ground state argon atoms.

    Science.gov (United States)

    Edmunds, P D; Barker, P F

    2014-10-31

    We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39)  C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10)  cm(3) s(-1).

  17. Flexible solid-state supercapacitors based on carbon nanoparticles/MnO2 nanorods hybrid structure.

    Science.gov (United States)

    Yuan, Longyan; Lu, Xi-Hong; Xiao, Xu; Zhai, Teng; Dai, Junjie; Zhang, Fengchao; Hu, Bin; Wang, Xue; Gong, Li; Chen, Jian; Hu, Chenguo; Tong, Yexiang; Zhou, Jun; Wang, Zhong Lin

    2012-01-24

    A highly flexible solid-state supercapacitor was fabricated through a simple flame synthesis method and electrochemical deposition process based on a carbon nanoparticles/MnO(2) nanorods hybrid structure using polyvinyl alcohol/H(3)PO(4) electrolyte. Carbon fabric is used as a current collector and electrode (mechanical support), leading to a simplified, highly flexible, and lightweight architecture. The device exhibited good electrochemical performance with an energy density of 4.8 Wh/kg at a power density of 14 kW/kg, and a demonstration of a practical device is also presented, highlighting the path for its enormous potential in energy management.

  18. Localization of Si/SiO2 Interface States: Properties and Physical Implications

    Science.gov (United States)

    Koiller, Belita; Dusko, Amintor; Saraiva, Andre

    2013-03-01

    Interface states (IS) form spontaneously at some semiconductor-barrier interfaces and they may improve or hinder electronic control and coherence for semiconductor-based qubits. Intrinsic Si/SiO2 IS and its hybridization to the Si bulk states were recently investigated within tight binding (TB) models. From the simplest model (1D), new insights emerge regarding the IS's energy and hybridization with the band states. In this work the 1D TB Hamiltonian is further explored, here within a Green's function formalism. The problem is solved exactly via a decimation technique based on renormalization group ideas. The IS thus obtained are strictly related to the junction of two semi-infinite chains modeling the Si material and the SiO2 barrier, excluding possible contributions from parameters (e.g. chain length) previously invoked. We obtain the energy of IS as well as the exponential longer (shorter) localization lengths into the Si (barrier) material. The IS may be probed experimentally by an external electric field, which modulates the capacitance of the system, or by the spacing between the two lowest levels, related to the valley splitting. Work partially supported by FAPERJ, CNPq, CAPES.

  19. Electronic Ground State of Higher Acenes

    CERN Document Server

    Jiang, De-en

    2007-01-01

    We examine the electronic ground state of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are compared with those of infinite polyacene. We find that the ground state of acenes that consist of more than seven fused benzene rings is an antiferromagnetic (in other words, open-shell singlet) state, and we show that this singlet is not necessarily a diradical, because the spatially separated magnetizations for the spin-up and spin-down electrons increase with the size of the acene. For example, our results indicate that there are about four spin-up electrons localized at one zigzag edge of 20-acene. The reason that both acenes and polyacene have the antiferromagnetic ground state is due to the zigzag-shaped boundaries, which cause pi-electrons to localize and form spin orders at the edges. Both wider graphene ribbons and large rectangular-shaped polycyclic aromatic hydrocarbons have been shown to share this antiferromagnetic grou...

  20. Redox state and O2*- production in neutrophils of Crohn's disease patients.

    Science.gov (United States)

    Biagioni, Chiara; Favilli, Fabio; Catarzi, Serena; Marcucci, Tommaso; Fazi, Marilena; Tonelli, Francesco; Vincenzini, Maria T; Iantomasi, Teresa

    2006-02-01

    The aim of this in vitro study was to evaluate the intracellular redox state and respiratory burst (RB) in neutrophils of patients with Crohn's disease (CD). The intracellular redox state and RB in neutrophils was assessed by the superoxide anion (O2*-) production induced in these cells after stimulation by various factors related to the molecular mechanisms that, if altered, may be responsible for an abnormal immune response. This can, in part, cause the onset of inflammation and tissue damage seen in CD. This study demonstrated a decreased glutathione/glutathione disulfide (GSH/GSSG) ratio index of an increased oxidative state in CD patient neutrophils. Moreover, our findings showed a decrease in tumor necrosis factor (TNF-alpha)- or phorbol 12-myristate 13-acetate (PMA)-induced O2*- production in CD patient neutrophils adherent to fibronectin as compared with controls. A decreased adhesion was also demonstrated. For this reason, the involvement of altered mechanisms of protein kinase C (PKC) and beta-integrin activation in CD patient neutrophils is suggested. These data also showed that the harmful effects of TNF-alpha cannot be caused by excessive reactive oxygen species (ROS) production induced by neutrophils. Decreased cell viability after a prolonged time of adhesion (20 hrs) was also measured in CD patient neutrophils. The findings of this study demonstrate, for the first time, that granulocyte-macrophage colony-stimulating factor (GM-CSF), a compound recently used in CD therapy, is able to activate the RB for a prolonged time both in control and CD patient neutrophils. Increased viability of CD patient neutrophils caused by GM-CSF stimulation was also observed. In conclusion, our results indicate that decreased O2*- production and adhesion, caused, in part, by an anomalous response to TNF-alpha, together with low GSH level and low cell viability, may be responsible for the defective neutrophil function found in CD patients. This can contribute to the

  1. Magnetic properties of ground-state mesons

    Energy Technology Data Exchange (ETDEWEB)

    Simonis, V. [Vilnius University Institute of Theoretical Physics and Astronomy, Vilnius (Lithuania)

    2016-04-15

    Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (i.e., usual magnetic moments) to be of sufficiently high quality, too. (orig.)

  2. First observation of $^{13}$Li ground state

    CERN Document Server

    Kohley, Z; DeYoung, P A; Volya, A; Baumann, T; Bazin, D; Christian, G; Cooper, N L; Frank, N; Gade, A; Hall, C; Hinnefeld, J; Luther, B; Mosby, S; Peters, W A; Smith, J K; Snyder, J; Spyrou, A; Thoennessen, M

    2013-01-01

    The ground state of neutron-rich unbound $^{13}$Li was observed for the first time in a one-proton removal reaction from $^{14}$Be at a beam energy of 53.6 MeV/u. The $^{13}$Li ground state was reconstructed from $^{11}$Li and two neutrons giving a resonance energy of 120$^{+60}_{-80}$ keV. All events involving single and double neutron interactions in the Modular Neutron Array (MoNA) were analyzed, simulated, and fitted self-consistently. The three-body ($^{11}$Li+$n+n$) correlations within Jacobi coordinates showed strong dineutron characteristics. The decay energy spectrum of the intermediate $^{12}$Li system ($^{11}$Li+$n$) was described with an s-wave scattering length of greater than -4 fm, which is a smaller absolute value than reported in a previous measurement.

  3. Magnetic properties of ground-state mesons

    CERN Document Server

    Simonis, Vytautas

    2016-01-01

    Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (usual magnetic moments) to be of sufficiently high quality, too.

  4. Thermal ground state and nonthermal probes

    CERN Document Server

    Grandou, Thierry

    2015-01-01

    The Euclidean formulation of SU(2) Yang-Mills thermodynamics admits periodic, (anti)selfdual solutions to the fundamental, classical equation of motion which possess one unit of topological charge: (anti)calorons. A spatial coarse graining over the central region in a pair of such localised field configurations with trivial holonomy generates an inert adjoint scalar field $\\phi$, effectively describing the pure quantum part of the thermal ground state in the induced quantum field theory. The latter's local vertices are mediated by just-not-resolved (anti)caloron centers of action $\\hbar$. This is the basic reason for a rapid convergence of the loop expansion of thermodynamical quantities, polarization tensors, etc., their effective loop momenta being severely constrained in entirely fixed and physical unitary-Coulomb gauge. Here we show for the limit of zero holonomy how (anti)calorons associate a temperature independent electric permittivity and magnetic permeability to the thermal ground state of SU(2)$_{\\t...

  5. Electronic ground state of Ni$_2^+$

    CERN Document Server

    Zamudio-Bayer, V; Bülow, C; Leistner, G; Terasaki, A; Issendorff, B v; Lau, J T

    2016-01-01

    The $^{4}\\Phi_{9/2}$ ground state of the Ni$_2^+$ diatomic molecular cation is determined experimentally from temperature and magnetic-field-dependent x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap, where an electronic and rotational temperature of $7.4 \\pm 0.2$ K was achieved by buffer gas cooling of the molecular ion. The contribution of the magnetic dipole term to the x-ray magnetic circular dichroism spin sum rule amounts to $7\\, T_z = 0.17 \\pm 0.06$ $\\mu_B$ per atom, approximately 11 \\% of the spin magnetic moment. We find that, in general, homonuclear diatomic molecular cations of $3d$ transition metals seem to adopt maximum spin magnetic moments in their electronic ground states.

  6. Strangeness in the baryon ground states

    CERN Document Server

    Semke, A

    2012-01-01

    We compute the strangeness content of the baryon ground states based on an analysis of recent lattice simulations of the BMW, PACS, LHPC and HSC groups for the pion-mass dependence of the baryon masses. Our results rely on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. A simultaneous description of the lattice results of the BMW, LHPC, PACS and HSC groups is achieved. We predict the pion- and strangeness sigma terms and the pion-mass dependence of the octet and decuplet ground states at different strange quark masses.

  7. Rearrangements in ground and excited states

    CERN Document Server

    de Mayo, Paul

    1980-01-01

    Rearrangements in Ground and Excited States, Volume 2 covers essays on the theoretical approach of rearrangements; the rearrangements involving boron; and the molecular rearrangements of organosilicon compounds. The book also includes essays on the polytopal rearrangement at phosphorus; the rearrangement in coordination complexes; and the reversible thermal intramolecular rearrangements of metal carbonyls. Chemists and people involved in the study of rearrangements will find the book invaluable.

  8. Ground states for the fractional Schrodinger equation

    Directory of Open Access Journals (Sweden)

    Binhua Feng

    2013-05-01

    Full Text Available In this article, we show the existence of ground state solutions for the nonlinear Schrodinger equation with fractional Laplacian $$ (-Delta ^alpha u+ V(xu =lambda |u|^{p}uquadhbox{in $mathbb{R}^N$ for $alpha in (0,1$}. $$ We use the concentration compactness principle in fractional Sobolev spaces $H^alpha$ for $alpha in (0,1$. Our results generalize the corresponding results in the case $alpha =1$.

  9. Relationship between Pd oxidation states on TiO(2) and the photocatalytic oxidation behaviors of nitric oxide.

    Science.gov (United States)

    Wu, Zhongbiao; Sheng, Zhongyi; Wang, Haiqiang; Liu, Yue

    2009-09-01

    This study has been undertaken to investigate the relationship between Pd oxidation states on TiO(2) photocatalysts and their photocatalytic oxidation behaviors of NO. Three types of Pd-modified TiO(2) with different Pd oxidation states were prepared by wet impregnation method, neutralization method and photodeposition method, respectively. And these Pd-modified photocatalysts were characterized by X-ray diffraction analysis, X-ray photoelectron spectrum analysis (XPS), UV-Vis diffuse reflectance spectra and temperature programmed desorption (TPD). It was found from XPS results that the dominant oxidation states of Pd on these Pd-modified TiO(2) catalysts were Pd(2+), PdO, and Pd(0), respectively. NO-TPD results showed that the NO adsorption capacity was improved greatly by the modification of Pd(2+) ions. The activity tests showed that Pd-modified TiO(2) by a wet impregnation method increased photocatalytic activity compared to pure TiO(2) (Degussa P25). It was concluded that Pd(2+) ions on as-prepared TiO(2) catalysts provided key contributions to the improvement of photocatalytic activity. However, Pd(0) and PdO deposits on TiO(2) almost had no positive effect on NO oxidation. The mechanism of photocatalytic oxidation of NO in gas phase over Pd-modified TiO(2) was also proposed.

  10. A Unique Hybrid Quasi-Solid-State Electrolyte for Li-O2 Batteries with Improved Cycle Life and Safety.

    Science.gov (United States)

    Yi, Jin; Zhou, Haoshen

    2016-09-08

    In the context of the development of electric vehicle to solve the contemporary energy and environmental issues, the possibility of pushing future application of Li-O2 batteries as a power source for electric vehicles is particularly attractive. However, safety concerns, mainly derived from the use of flammable organic liquid electrolytes, become a major bottleneck for the strategically crucial applications of Li-O2 batteries. To overcome this issue, rechargeable solid-state Li-O2 batteries with enhanced safety is regarded as an appealing candidate. In this study, a hybrid quasi-solid-state electrolyte combing a polymer electrolyte with a ceramic electrolyte is first designed and explored for Li-O2 batteries. The proposed rechargeable solid-state Li-O2 battery delivers improved cycle life (>100 cycles) and safety. The feasibility study demonstrates that the hybrid quasi-solid-state electrolytes could be employed as a promising alternative strategy for the development of rechargeable Li-O2 batteries, hence encouraging more efforts devoted to explore other hybrid solid-state electrolytes for Li-O2 batteries upon future application.

  11. Non-steady-state operation of polymer/TiO2 photovoltaic devices

    Science.gov (United States)

    Kirov, Kiril R.; Burlakov, Victor M.; Xie, Zhibin; Henry, Bernard M.; Carey, Michelle J.; Grovenor, Christopher R. M.; Burn, Paul L.; Assender, Hazel E.; Briggs, G. Andrew D.

    2004-11-01

    We present data on the initial period of operation of Gilch-route MEH-PPV/TiO2 composite solar cells (CSCs) which show that during this period the CSCs operate in a non-steady state regime. The behavior is complex and may include a gradual rise of the open circuit voltage (Voc) and of the short-circuit current density (Jsc) with time, a passage through a maximum of either or both parameters, and even a sign reversal. The mechanisms most probably contributing to the transient processes are: i) diffusion driven redistribution of charges resulting in the build up of a quasi steady state charge density profile across the device; ii) photo-doping resulting in a relatively slow increase of the average charge carrier concentration and consequently of the conductivity of the device. The latter is responsible for a strong decrease in Voc, and is evidenced by the significant increase in dark current after device illumination.

  12. Mesoporous nitrogen-doped TiO2 sphere applied for quasi-solid-state dye-sensitized solar cell.

    Science.gov (United States)

    Xiang, Peng; Li, Xiong; Wang, Heng; Liu, Guanghui; Shu, Ting; Zhou, Ziming; Ku, Zhiliang; Rong, Yaoguang; Xu, Mi; Liu, Linfeng; Hu, Min; Yang, Ying; Chen, Wei; Liu, Tongfa; Zhang, Meili; Han, Hongwei

    2011-11-24

    A mesoscopic nitrogen-doped TiO2 sphere has been developed for a quasi-solid-state dye-sensitized solar cell [DSSC]. Compared with the undoped TiO2 sphere, the quasi-solid-state DSSC based on the nitrogen-doped TiO2 sphere shows more excellent photovoltaic performance. The photoelectrochemistry of electrodes based on nitrogen-doped and undoped TiO2 spheres was characterized with Mott-Schottky analysis, intensity modulated photocurrent spectroscopy, and electrochemical impedance spectroscopy, which indicated that both the quasi-Fermi level and the charge transport of the photoelectrode were improved after being doped with nitrogen. As a result, a photoelectric conversion efficiency of 6.01% was obtained for the quasi-solid-state DSSC.

  13. The polaron: Ground state, excited states, and far from equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Trugman, S.A. [Los Alamos National Lab., NM (United States). Theory Div.; Bonca, J. [Univ. of Ljubljana (Slovenia)]|[Jozef Stefan Inst., Ljubljana (Slovenia)

    1998-12-01

    The authors describe a variational approach for solving the Holstein polaron model with dynamical quantum phonons on an infinite lattice. The method is simple, fast, extremely accurate, and gives ground and excited state energies and wavefunctions at any momentum k. The method can also be used to calculate coherent quantum dynamics for inelastic tunneling and for strongly driven polarons far from equilibrium.

  14. Thermodynamic Ground States of Complex Oxide Heterointerfaces

    DEFF Research Database (Denmark)

    Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.

    2017-01-01

    The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...... equilibrium conductivity measurements. We unambiguously identify two distinct classes of oxide heterostructures: For epitaxial perovskite/perovskite heterointerfaces (LaAlO3/SrTiO3, NdGaO3/SrTiO3, and (La,Sr)(Al,Ta)O3/SrTiO3), we find the 2DEG formation being based on charge transfer into the interface...

  15. Superimposed particles in 1D ground states

    Energy Technology Data Exchange (ETDEWEB)

    Sueto, Andras, E-mail: suto@szfki.hu [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest (Hungary)

    2011-01-21

    For a class of nonnegative, range-1 pair potentials in one-dimensional continuous space we prove that any classical ground state of lower density {>=}1 is a tower-lattice, i.e. a lattice formed by towers of particles the heights of which can differ only by 1, and the lattice constant is 1. The potential may be flat or may have a cusp at the origin; it can be continuous, but its derivative has a jump at 1. The result is valid on finite intervals or rings of integer length and on the whole line.

  16. Climatic, tectonic, and biological factors affecting the oxidation state of the atmosphere and oceans: Implications for Phanerozoic O2 evolution

    Science.gov (United States)

    Ozaki, K.; Tajika, E.

    2015-12-01

    The Earth's atmosphere and oceans have seen fundamental changes in its oxidation state in response to the climatic, tectonic and geochemical variations. Over the past decade, several geochemical proxies have led to significant progress in understanding the paleredox states of ancient oceans. However, a quantitative interpretation of these data for atmospheric O2 levels remain unclear because the relationship between atmospheric O2 levels (pO2) and oceanic redox state depends on several environmental factors, such as terrestrial weathering rate, sea-level stands, and sinking rate of particulate organic matter (POM) in the water column and so on. It is widely thought that the redox-dependent P cycling also plays a crucial role in regulating pO2 because it acts as a negative feedback on a geological timescale. It is important that strength of this feedback for a given pO2 is also modulated by environmental factors, affecting not only O2 levels at steady state but also its susceptibility to environmental changes. In this study, a quantitative role of environmental factors in the oxidation state of Earth's surface environment is evaluated with an oceanic biogeochemical cycle model (CANOPS) coupled with global C cycle model, which enables us to understand the ancient CO2 and O2 evolution. Our results demonstrate that atmospheric O2 level at steady state is affected by CO2 input flux from Earth's interior via changes in biogeochemical cycles, but its response is modulated by several internal factors such as shelf area and POM sinking rate. We also found that early Paleozoic atmospheric O2 levels before the advent of land plant would be determined so that oceans may locate at the "edge of anoxia (EoA)" where the redox-dependency of marine P cycle plays a crucial role in regulating O2 cycle, and that POM sinking rate has a great impact on the EoA. Our findings provide insights into the O2 cycle over the Phanerozoic in response to the climatic and tectonic variations and

  17. Ground-state structures of Hafnium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

  18. New ground state for quantum gravity

    CERN Document Server

    Magueijo, Joao

    2012-01-01

    In this paper we conjecture the existence of a new "ground" state in quantum gravity, supplying a wave function for the inflationary Universe. We present its explicit perturbative expression in the connection representation, exhibiting the associated inner product. The state is chiral, dependent on the Immirzi parameter, and is the vacuum of a second quantized theory of graviton particles. We identify the physical and unphysical Hilbert sub-spaces. We then contrast this state with the perturbed Kodama state and explain why the latter can never describe gravitons in a de Sitter background. Instead, it describes self-dual excitations, which are composites of the positive frequencies of the right-handed graviton and the negative frequencies of the left-handed graviton. These excitations are shown to be unphysical under the inner product we have identified. Our rejection of the Kodama state has a moral tale to it: the semi-classical limit of quantum gravity can be the wrong path for making contact with reality (w...

  19. Multi-spin-state at a Li3PO4/LiCoO2 (104) interface.

    Science.gov (United States)

    Sumita, Masato; Ohno, Takahisa

    2016-02-14

    We have found the disproportion between the intermediate spin (IS) and low spin (LS) configurations of Co atoms at a Li3PO4/LiCoO2 (104) interface through density functional molecular dynamics (DF-MD). The manifold of the spin state at the interface, however, does not affect the band alignment between the Li3PO4 and LiCoO2 regions.

  20. Ground state atomic oxygen in high-power impulse magnetron sputtering: a quantitative study

    Science.gov (United States)

    Britun, Nikolay; Belosludtsev, Alexandr; Silva, Tiago; Snyders, Rony

    2017-02-01

    The ground state density of oxygen atoms in reactive high-power impulse magnetron sputtering discharges has been studied quantitatively. Both time-resolved and space-resolved measurements were conducted. The measurements were performed using two-photon absorption laser-induced fluorescence (TALIF), and calibrated by optical emission actinometry with multiple Ar emission lines. The results clarify the dynamics of the O ground state atoms in the discharge afterglow significantly, including their propagation and fast decay after the plasma pulse, as well as the influence of gas pressure, O2 admixture, etc.

  1. Novel MoO2/carbon hierarchical nano/microcomposites: synthesis, characterization, solid state transformations and thiophene HDS activity.

    Science.gov (United States)

    Avendaño, Carlos; Briceño, Alexander; Méndez, Franklin J; Brito, Joaquín L; González, Gema; Cañizales, Edgar; Atencio, Reinaldo; Dieudonné, Philippe

    2013-02-28

    Novel MoO(2)/C nano/microcomposites were prepared via a bottom-up approach by hydrothermal carbonization of a solution of glucose as a carbon precursor in the presence of polyoxometalates (POMs: phosphomolybdic acid [H(3)PMo(12)O(40)] and ammonium heptamolybdate tetrahydrate [(NH(4))(6)Mo(7)O(24)]·4H(2)O). The structural characterization by FT-IR, XRPD, SEM and TEM analyses revealed the controlled formation of hierarchical MoO(2)/C composites with different morphologies: strawberry-like, based on carbon microspheres decorated with MoO(2) nanoparticles; MoO(2)/C core-shell composites; and irregular aggregates in combination with ring-like microstructures bearing amorphous Mo species. These composites can be fine-tuned by varying reaction time, glucose/POM ratio and type of POM precursor. Subsequent transformations in the solid state through calcinations of MoO(2)/C core-shell composites in air lead to hollow nanostructured molybdenum trioxide microspheres together with nanorods and plate microcrystals or cauliflower-like composites (MoO(2)/C). In addition, the MoO(2)/C composite undergoes a morphology evolution to urchin-like composites when it is calcined under nitrogen atmosphere (MoO(2)/C-N(2)). The MoO(2)/C strawberry-like and MoO(2)/C-N(2) composites were transformed into Mo carbide and nitride supported on carbon microspheres (Mo(2)C/C, MoN/C, and MoN/C-N(2)). These phases were tested as precursors in thiophene hydrodesulphurization (HDS) at 400 °C, observing the following trend in relation to the thiophene steady-state conversion: MoN/C-N(2) > MoN/C > Mo(2)C/C > MoO(2)/C-N(2) > MoO(2)/C. According to these conversion values, a direct correlation was observed between higher HDS activity and decreasing crystal size as estimated from the Scherrer equation. These results suggest that such composites represent interesting and promising precursors for HDS catalysts, where the activity and stability can be modified either by chemical or structural changes of the

  2. Ground state of high-density matter

    Science.gov (United States)

    Copeland, ED; Kolb, Edward W.; Lee, Kimyeong

    1988-01-01

    It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

  3. Ground State Properties of Neutron Magic Nuclei

    CERN Document Server

    Saxena, G

    2016-01-01

    A systematic study of the ground state properties of the entire chains of even even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82 and 126 has been carried out using relativistic mean field (rmf) plus Bardeen Cooper Schrieffer (BCS) approach. Our present investigation includes deformation, binding energy, two proton separation energy, single particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using non relativistic approach (Skyrme Hartree Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip lines, the (Z,N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.

  4. Thermodynamic ground states of platinum metal nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Aberg, D; Sadigh, B; Crowhurst, J; Goncharov, A

    2007-10-09

    We have systematically studied the thermodynamic stabilities of various phases of the nitrides of the platinum metal elements using density functional theory. We show that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in which the metal ions occupy simple tetragonal lattice sites, have lower formation enthalpies at ambient conditions than any previously proposed structures. The region of stability can extend up to 17 GPa for PtN{sub 2}. Furthermore, we show that according to calculations using the local density approximation, these new compounds are also thermodynamically stable at ambient pressure and thus may be the ground state phases for these materials. We further discuss the fact that the local density and generalized gradient approximations predict different values of the absolute formation enthalpies as well different relative stabilities between simple tetragonal and the pyrite or marcasite structures.

  5. A centred, elongated "ferric tetrahedron" with an S= 15/2 spin ground state.

    Science.gov (United States)

    Tabernor, James; Jones, Leigh F; Heath, Sarah L; Muryn, Chris; Aromi, Guillem; Ribas, Joan; Brechin, Euan K; Collison, David

    2004-04-07

    The reaction of anhydrous FeCl(3) with 1H-benzotriazole-1-methanol (Bta-CH(2)OH) in MeOH produces the pentanuclear complex [Fe(5)O(2)(OMe)(2)(Bta)(4)(BtaH)(MeOH)(5)Cl(5)], containing a distorted tetrahedron of four Fe ions centred on a fifth. The central Fe is antiferromagnetically coupled to the peripheral Fe ions resulting in an S= 15/2 spin ground state.

  6. Theoretical Studies on Thermal Decomposition of Benzoyl Peroxide in Ground State

    Institute of Scientific and Technical Information of China (English)

    SUN Cheng-ke; YANG Si-ya; LIN Xue-fei; MA Si-yu; LI Zong-he

    2003-01-01

    Systematic studies of the thermal decomposition mechanism of benzoyl peroxide(BPO) in ground state, leading to various intermediates, products and the potential energy surface(PES) of possible dissociation reactions were made computationally. The structures of the transition states and the activation energies for all the paths causing the formation of the reaction products mentioned above were calculated by the AM1 semi-empirical method. This method is shown to to be one predict correctly the preferred pathway for the title reaction. It has been found that in ground state, the thermal decomposition of benzoyl peroxide has two kinds of paths. The first pathway PhC(O)O-OC(O)Ph→PhC(O)O*→Ph*+CO2 produces finally phenyl radicals and carbon dioxide. And the second pathway PhC(O)OO-C(O)Ph→PhC(O)OO*+PhC(O)*→PhC(O)*+O2→Ph*+CO+O2, via which the reaction takes place only in two steps, produces oxygen and PhC(O)* radicals, and the further thermal dissociation of PhC(O)* is quite difficult because of the high activation energy in ground state. The calculated activation energies and reaction enthalpies are in good agreement with the experimental values. The research results also show that also the thermal dissociation process of the two bonds or the three bonds for the benzoyl peroxide doesn′t take place in ground state.

  7. Magnetism tuned by the charge states of defects in bulk C-doped SnO2 materials.

    Science.gov (United States)

    Lu, Ying-Bo; Ling, Z C; Cong, Wei-Yan; Zhang, Peng

    2015-10-21

    To analyze the controversial conclusions on the magnetism of C-doped SnO2 (SnO2:C) bulk materials between theoretical calculations and experimental observations, we propose the critical role of the charge states of defects in the geometric structures and magnetism, and carry out a series of first principle calculations. By changing the charge states, we can influence Bader charge distributions and atomic orbital occupancies in bulk SnO2:C systems, which consequently conduct magnetism. In all charged SnO2:C supercells, C-2px/py/pz electron occupancies are significantly changed by the charge self-regulation, and thus they make the C-2p orbitals spin polarized, which contribute to the dominant magnetic moment of the system. When the concentration of C dopant in the SnO2 supercell increases, the charge redistribution assigns extra electrons averagely to each dopant, and thus effectively modulates the magnetism. These findings provide an experimentally viable way for controlling the magnetism in these systems.

  8. Effect of surface state properties of modified TiO2 powders on their photo-catalytic activity

    Institute of Scientific and Technical Information of China (English)

    李芳柏; 李新军; 李湘中; 侯梅芳; 王良焱

    2002-01-01

    With an attempt to investigate the effect of gold impurity and tungsten oxide on the recombination and separation of electron-hole pairs, and disclose the effect of surface state on the photo-catalytic activity of TiO2, an innovative photo- catalyst 3%WO3/0.5%Au3+/TiO2 was prepared by means of sol-gel method. The photo- oxidation efficiency of photo-catalyst was evaluated by conducting a set of experiments to photo-degrade methylene blue (MB) in aqueous solution. The surf ace state properties were examined by means of surface photovoltage spectra (SPS ) and electron-field-induced SPS (EFISPS). The experiments demonstrate that the strongest peak is attributed to electron excited from valence band to conduction band and the second strongest peak is attributed to electron excited from valence band to oxygen molecular for all samples. Electron is trapped by O2 absorbed o n the surface of TiO2. And the surface state of O-2 forms. For (1%, 3%)Au 3+/TiO2 sample, two new peaks that significantly present at 414 nm and 400 nm respectively s hould be attributable to gold impurity energy level. And for tungsten oxides doping samples, 4 peaks that significantly present in the region of 500~800 nm should be attributable to tungsten impurity energy level. The intensity of EFISPS dec reases with increasing the content of goldion or tungsten oxide when its content is no more than their optimal dosage. However, when the content of gold ion or tungsten oxide is more than their optimal dosage, impurity energy level becomes recombination center from separation center and the intensity of all peaks increases forthem.

  9. Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

    KAUST Repository

    Poater, Albert

    2013-01-29

    The present study pretends to assign the correct multiplicity state to dinuclear copper complexes when interacting with free molecular oxygen. Recently, the formation of a bridge butterfly μ-η2: η2-peroxo dicopper core structure stabilized by the direct interaction of the counterion, a carboxylate group that allows the double bridge linking both metal-centre atoms, was characterized by crystallography. This system was assigned as a diradical singlet with Ms = 0. However, after new calculations it has turned out to be triplet (Ms = 1) despite the stabilization for this latter multiplicity state is not high. Here, the factors that contribute to make this structure display a multiplicity different with respect to the previously expected diradical singlet are described. In the present theoretical study, the roles of the αSp ligand constraints and the counterion are unravelled. On the other hand, the relative stability between the butterfly μ-η2: η2-peroxo structure and the isomeric bis(μ-oxo) species is also on discussion. Despite the relative stabilities of all these either structural or electronic isomeric species are supposed to depend on the computational method, which is a difficulty to reach a definite conclusion about the nature of the active species, all DFT methods using either pure or not pure DFT functionals here reach the same conclusion, favoring the triplet as the ground state for the butterfly μ-η2: η2-peroxo dicopper core structure, and the bis(μ-oxo) species when removing the benzoate counterion. © Springer-Verlag Berlin Heidelberg 2013.

  10. A method for the retrieval of atomic oxygen density and temperature profiles from ground-based measurements of the O(+)(2D-2P) 7320 A twilight airglow

    Science.gov (United States)

    Fennelly, J. A.; Torr, D. G.; Richards, P. G.; Torr, M. R.; Sharp, W. E.

    1991-01-01

    This paper describes a technique for extracting thermospheric profiles of the atomic-oxygen density and temperature, using ground-based measurements of the O(+)(2D-2P) doublet at 7320 and 7330 A in the twilight airglow. In this method, a local photochemical model is used to calculate the 7320-A intensity; the method also utilizes an iterative inversion procedure based on the Levenberg-Marquardt method described by Press et al. (1986). The results demonstrate that, if the measurements are only limited by errors due to Poisson noise, the altitude profiles of neutral temperature and atomic oxygen concentration can be determined accurately using currently available spectrometers.

  11. Mixed-state ferromagnetism in cubic Ni/ZrO2 nanocomposites by microwave combustion synthesis

    Science.gov (United States)

    Sahoo, Tapas R.; Panda, Sirish R.; Rath, Pragyan P.

    2016-09-01

    This article shows the magnetic phase diagram for Zr1-xNixO2 compositions synthesized by microwave combustion method. The samples show room temperature ferromagnetism over the entire range of Ni- doping. Ni2+/ZrO2 (limit to show dilute magnetic phase. There is a threshold limit to this Dilute Magnetic Semiconductor (DMS) phase up to ∼ 4%, above which this system serves as a model system for cluster induced magnetism. Microwave combustion method is a convenient and an inexpensive approach to evaluate magnetism in these high temperature phases, which is otherwise possible only by Physical vapor deposition techniques.

  12. SYNTHESIS OF SnO2 NANOCRYSTALS BY SOLID STATE REACTION FOLLOWED BY CALCINATION

    Institute of Scientific and Technical Information of China (English)

    Shanmin Gao; Li Pang; Hongwei Che; Xiaoping Zhou

    2004-01-01

    Nanocrystalline SnO2 was synthesized by direct mixing and grinding of SnCl4·5H2O and NaOH at roomtemperature, followed by calcination at different temperatures for different times in air. Product samples were characterized by X-ray diffraction and transmission electron microscope, revealing that the amorphous precursor SnO2 was transformed to crystals at 200 ℃ for 3 h, and that the average particle size increased upon raising the calcining temperature or prolonging the calcining time. The mechanism of the phase transformation of the products is discussed.

  13. Hierarchical MnO2 nanowire/graphene hybrid fibers with excellent electrochemical performance for flexible solid-state supercapacitors

    Science.gov (United States)

    Ma, Wujun; Chen, Shaohua; Yang, Shengyuan; Chen, Wenping; Cheng, Yanhua; Guo, Yiwei; Peng, Shengjie; Ramakrishna, Seeram; Zhu, Meifang

    2016-02-01

    Towards rapid development of lightweight, flexible, and even wearable electronics, a highly efficient energy-storage device is required for their energy supply management. Graphene fiber-based supercapacitor is considered as one of the promising candidates because of the remarkable mechanical and electrical properties of graphene fibers. However, supercapacitors based on bare graphene fibers generally suffer a low capacitance, which certainly restricts their potentially wide applications. In this work, hierarchically structured MnO2 nanowire/graphene hybrid fibers are fabricated through a simple, scalable wet-spinning method. The hybrid fibers form mesoporous structure with large specific surface area of 139.9 m2 g-1. The mass loading of MnO2 can be as high as 40 wt%. Due to the synergistic effect between MnO2 nanowires and graphene, the main pseudocapacitance of MnO2 and the electric double-layer capacitance of graphene are improved simultaneously. In view of the practical demonstration, a highly flexible solid-state supercapacitor is fabricated by twisting of two MnO2/graphene fibers coated by polyvinyl alcohol/H3PO4 electrolyte. The supercapacitor exhibits a high volumetric capacitance (66.1 F cm-3, normalized by the total volume of two fiber electrodes), excellent cycling stability (96% capacitance retention over 10,000 cycles), high energy and power density (5.8 mWh cm-3 and 0.51 W cm-3, respectively).

  14. Valence State of Active Copper in CuOx/CeO2 Catalysts for CO Oxidation

    Institute of Scientific and Technical Information of China (English)

    Zeng Shanghong; Bai Xue; Wang Xiaoyan; Yu Wenguo; Liu Yuan

    2006-01-01

    CuOx/CeO2 catalysts were prepared by adsorption-impregnation method.CO conversion was tested over the catalysts pretreated under different conditions for preferential CO oxidation in H2, and the catalysts were characterized with X-ray photoelectron spectroscopy and temperature programmed reduction.Experimental results show that there are two kinds of copper, which are Cu+ and Cu2+ in calcined CuOx/CeO2.Among them, the Cu+ is the key active component for CO oxidation.The main reason is as follows: CO is activated by copper for CO oxidation over CuOx/CeO2, while CO can not be activated by Cu2+.Only when Cu2+ is reduced to Cu+ or Cu0, the copper may be active for CO oxidation, moreover, the experimental results show that the reduction of Cu2+ does not lead to an increase of catalytic activity.So the active species is Cu+ in CuOx/CeO2 catalysts.

  15. Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance

    CERN Document Server

    Li, Zhaokai; Chen, Hongwei; Lu, Dawei; Whitfield, James D; Peng, Xinhua; Aspuru-Guzik, Alán; Du, Jiangfeng

    2011-01-01

    Quantum ground-state problems are computationally hard problems; for general many-body Hamiltonians, there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10^-5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wavefunctions than c...

  16. 纳米MnO2的低热固相合成%Solid state synthesis and controlled growth of nanometre MnO2

    Institute of Scientific and Technical Information of China (English)

    张月; 王金霞; 高艳阳

    2005-01-01

    以锰(Ⅱ)化合物和高锰酸钾为反应物,采用低热固相化学反应法,制备纳米MnO2,并对产物进行了XRD、TEM分析.结果表明:MnCl2·4H2O与KMnO4反应制得的产物为球形α-MnO2,粒径小于10nm;Mn(Ac)2·4H2O与KMnO4反应制得的产物为针状α-MnO2,直径为20nm,长为200nm.

  17. Oxygen vacancy origin of the surface band-gap state of TiO2(110).

    Science.gov (United States)

    Yim, C M; Pang, C L; Thornton, G

    2010-01-22

    Scanning tunneling microscopy and photoemission spectroscopy have been used to determine the origin of the band-gap state in rutile TiO2(110). This state has long been attributed to oxygen vacancies (O{b} vac). However, recently an alternative origin has been suggested, namely, subsurface interstitial Ti species. Here, we use electron bombardment to vary the O{b} vac density while monitoring the band-gap state with photoemission spectroscopy. Our results show that O{b} vac make the dominant contribution to the photoemission peak and that its magnitude is directly proportional to the O{b} vac density.

  18. Increased steady-state VO2 and larger O2 deficit with CO2 inhalation during exercise

    DEFF Research Database (Denmark)

    Østergaard, Lars; Kjær, Kirsten; Jensen, Kurt

    2012-01-01

    Abstract Aim:  To examine whether inhalation of CO2-enriched gas would increase steady-state during exercise and enlarge O2 deficit. Methods:  Ten physically active men ( 53.7 ± 3.6 mL min−1 kg−1; ± SD) performed transitions from low-load cycling (baseline; 40 W) to work rates representing light...... respiratory acidosis with increases in PCO2 and decreases in capillary blood pH (P exercise, presumably because of increased cost of breathing (ΔVE 40–50 L min−1; P ... with hypercapnia in heavy exercise (2.24 ± 0.51 L vs. 1.91 ± 0.45 L; P respiratory acidosis increase steady-state in both light and heavy exercise and enlarges O2 deficit in heavy exercise....

  19. Alpha Decay Half-Lives of Some Nuclei from Ground State to Ground State with Yukawa Proximity Potential

    Institute of Scientific and Technical Information of China (English)

    E.Javadimanesh; H.Hassanabadi; A.A.Rajabi; H.Rahimov; S.Zarrinkamar

    2012-01-01

    We study the half-lives of some nuclei via the alpha-decay process from ground state to ground state. To go through the problem, we have considered a potential model with Yukawa proximity potential and have thereby calculated the half-lives. The comparison with the existing data is motivating.

  20. The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment

    Science.gov (United States)

    Oliveira, João P. C.; Rivelino, Roberto

    2010-05-01

    Density-functional-theory (DFT) calculations of the hyperfine coupling constants (HFCCs) are systematically reported for the lithium superoxide (LiO2) structural isomers in the doublet ground states, \\tilde X 2A2 and 2Π. Also, structure, harmonic frequencies, rotational constants and dipole moments have been computed at different levels of theory. Our results calculated for the 2A2 state are compared with the available data of matrix-isolated LiO2. Geometric parameters and vibrational modes compare well with available experimental data. However, the present density-functional results show a strong dependence of the isotropic HFCCs on the level of approximation as well as the molecular geometry. Our results confirm that the anisotropic contributions are less sensitive to the exchange-correlation potentials and basis sets. We have obtained the best estimate of the isotropic HFCC (in comparison with the experimental trends) by using the hybrid scheme that combines the Perdew-Wang's 1991 correlation functional with the adiabatic connection. This study allows us to gauge DFT methods for future applications in the alkali superoxide series, as well as open-shell metal centres interacting with dioxygen in biological systems.

  1. Velocity-tunable slow beams of cold O2 in a single spin-rovibronic state with full angular-momentum orientation by multistage Zeeman deceleration

    Science.gov (United States)

    Wiederkehr, A. W.; Schmutz, H.; Motsch, M.; Merkt, F.

    2012-08-01

    Cold samples of oxygen molecules in supersonic beams have been decelerated from initial velocities of 390 and 450 m s-1 to final velocities in the range between 150 and 280 m s-1 using a 90-stage Zeeman decelerator. (2 + 1) resonance-enhanced-multiphoton-ionization (REMPI) spectra of the 3sσ g 3Π g (C) ? two-photon transition of O2 have been recorded to characterize the state selectivity of the deceleration process. The decelerated molecular sample was found to consist exclusively of molecules in the J ‧‧ = 2 spin-rotational component of the X ? ground state of O2. Measurements of the REMPI spectra using linearly polarized laser radiation with polarization vector parallel to the decelerator axis, and thus to the magnetic-field vector of the deceleration solenoids, further showed that only the ? magnetic sublevel of the N‧‧ = 1, J ‧‧ = 2 spin-rotational level is populated in the decelerated sample, which therefore is characterized by a fully oriented total-angular-momentum vector. By maintaining a weak quantization magnetic field beyond the decelerator, the polarization of the sample could be maintained over the 5 cm distance separating the last deceleration solenoid and the detection region.

  2. Regulation of brain mitochondrial H2O2 production by membrane potential and NAD(P)H redox state.

    Science.gov (United States)

    Starkov, Anatoly A; Fiskum, Gary

    2003-09-01

    Mitochondrial production of reactive oxygen species (ROS) at Complex I of the electron transport chain is implicated in the etiology of neural cell death in acute and chronic neurodegenerative disorders. However, little is known regarding the regulation of mitochondrial ROS production by NADH-linked respiratory substrates under physiologically realistic conditions in the absence of respiratory chain inhibitors. This study used Amplex Red fluorescence measurements of H2O2 to test the hypothesis that ROS production by isolated brain mitochondria is regulated by membrane potential (DeltaPsi) and NAD(P)H redox state. DeltaPsi was monitored by following the medium concentration of the lipophilic cation tetraphenylphosphonium with a selective electrode. NAD(P)H autofluorescence was used to monitor NAD(P)H redox state. While the rate of H2O2 production was closely related to DeltaPsi and the level of NAD(P)H reduction at high values of DeltaPsi, 30% of the maximal rate of H2O2 formation was still observed in the presence of uncoupler (p-trifluoromethoxycarbonylcyanide phenylhydrazone) concentrations that provided for maximum depolarization of DeltaPsi and oxidation of NAD(P)H. Our findings indicate that ROS production by mitochondria oxidizing physiological NADH-dependent substrates is regulated by DeltaPsi and by the NAD(P)H redox state over ranges consistent with those that exist at different levels of cellular energy demand.

  3. Correlation between Bonding Geometry and Band Gap States at Organic -- inorganic interfaces: Catechol on Rutile TiO2 (110)

    Science.gov (United States)

    Diebold, Ulrike; Li, Shao-Chun; Wang, Jian-Guo; Jacobson, Peter; Gong, Xue-Qing; Selloni, Annabella

    2009-03-01

    Adsorbate-induced band gap states in semiconductors are of particular interest due to the potential of increased light absorption and photoreactivity. A combined theoretical (DFT) and experimental (STM, photoemission) study of the molecular-scale factors involved in the formation of gap states in TiO2 is presented. Using the organic catechol on rutile TiO2(110) as a model system it is found that the bonding geometry strongly affects the molecular electronic structure. At saturation catechol forms an ordered 4 x 1 overlayer. This structure is attributed to catechol adsorbed on rows of surface Ti atoms with the molecular plane tilted from the surface normal by about ±27 in an alternating fashion. In the lowest-energy structure one of the two terminal OH groups at each catechol dissociates and the O binds to a surface Ti atom in a monodentate configuration, while the other OH group forms a H-bond to the next catechol neighbor. Through proton exchange with the surface this structure transforms into one where both OH groups dissociate and the catechol is bound to two surface Ti in a bidentate configuration. Only bidendate catechol introduces states in the band gap of TiO2.

  4. The absence of a gap state and enhancement of the Mars-van Krevelen reaction on oxygen defective Cu/CeO2 surfaces.

    Science.gov (United States)

    Koizumi, Kenichi; Nobusada, Katsuyuki; Boero, Mauro

    2016-07-27

    We report a detailed first-principles analysis of the electronic structures of oxygen defective CeO2 and Cu/CeO2 surfaces aimed at elucidating the disappearance of the gap state of defective CeO2 when a Cu atom is added at the surface. The top of the valence band of Cu/CeO2 originates from the O 2p states around this Cu atom. We show that this redistribution of electronic states at the defective Cu/CeO2 surface enhances the reactivity of the surface O atoms. Indeed, dynamical simulations show an acceleration of catalytic NO oxidation occurring via the Mars-van Krevelen mechanism mediated by these highly reactive oxygens.

  5. Dynamics, stability, and adsorption states of water on oxidized RuO2(110)

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Manh Thuong; Mu, Rentao; Cantu Cantu, David; Lyubinetsky, Igor V.; Glezakou, Vassiliki-Alexandra; Dohnalek, Zdenek; Rousseau, Roger J.

    2017-08-31

    Identifying and understanding how excess oxygen atoms affect the adsorption of water on metal oxides is crucial for their use in water splitting. Here, by means of high-resolution scanning tunneling microscopy and density-functional calculations, we show that excess oxygen atoms on the stoichiometric RuO2(110) significantly change the clustering, conformation, and deprotonation equilibrium of adsorbed water. We considered two reactive scenarios during which the stoichiometric surface was exposed to: (i) first to oxygen followed by water, and (ii) first to water followed by oxygen. In both cases the [OH-OH] complex on Ru rows is the dominant species, showing a significant difference from water-only adsorption on the stoichiometric surface in which the [OH-H2O] species is found to be prevalent. Surface reactivity at almost full O coverage is also addressed; there we show that site selectivity of the surface for H adsorption and dissociation of H2O is hindered, notwithstanding the increase of the dynamical motion of both species. We found that the work function of RuO2 can serve as a descriptor for the reactivity of this surface to water and its constituents.

  6. Ground state correlations and mean field in 16O

    Science.gov (United States)

    Heisenberg, Jochen H.; Mihaila, Bogdan

    1999-03-01

    We use the coupled cluster expansion [exp(S) method] to generate the complete ground state correlations due to the NN interaction. Part of this procedure is the calculation of the two-body G matrix inside the nucleus in which it is being used. This formalism is being applied to 16O in a configuration space of 50ħω. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of 16O.

  7. Ground state correlations and mean-field in $^{16}$O

    CERN Document Server

    Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan.

    1999-01-01

    We use the coupled cluster expansion ($\\exp(S)$ method) to generate the complete ground state correlations due to the $NN$ interaction. Part of this procedure is the calculation of the two-body ${\\mathbf G}$ matrix inside the nucleus in which it is being used. This formalism is being applied to $^{16}$O in a configuration space of 35 $\\hbar\\omega$. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of~$^{16}$O.

  8. Classical ground states of symmetric Heisenberg spin systems

    CERN Document Server

    Schmidt, H J

    2003-01-01

    We investigate the ground states of classical Heisenberg spin systems which have point group symmetry. Examples are the regular polygons (spin rings) and the seven quasi-regular polyhedra including the five Platonic solids. For these examples, ground states with special properties, e.g. coplanarity or symmetry, can be completely enumerated using group-theoretical methods. For systems having coplanar (anti-) ground states with vanishing total spin we also calculate the smallest and largest energies of all states having a given total spin S. We find that these extremal energies depend quadratically on S and prove that, under certain assumptions, this happens only for systems with coplanar S = 0 ground states. For general systems the corresponding parabolas represent lower and upper bounds for the energy values. This provides strong support and clarifies the conditions for the so-called rotational band structure hypothesis which has been numerically established for many quantum spin systems.

  9. Microwave solid state synthesis and luminescence properties of green-emitting Gd2O2S:Tb3+ phosphor

    Science.gov (United States)

    He, Can; Xia, Zhiguo; Liu, Quanlin

    2015-04-01

    Gd2-xO2S:xTb3+ phosphors were prepared by the microwave solid state method, and its phase formation and morphologies were studied by the X-ray powder diffraction (XRD) and scanning electron microscope (SEM) techniques. The photoluminescence (PL) properties, cathodoluminescence (CL) properties and PL thermal stability of the samples were investigated, which indicated that better luminescence properties can be obtained via the microwave method compared to the conventional high temperature solid-state method. The composition-optimized Gd1.85O2S:15%Tb3+ exhibited strong green emission peaking at 546 nm upon excitation at 254 nm with the CIE coordinates of (0.238, 0.382). Different electric voltage and current dependent CL spectra investigations of Gd1.85O2S:15%Tb3+ phosphor shows similar green spectral profile as PL emission and it also demonstrates the good luminescence stability suggesting its potential application as green emission component in cathode ray tube (CRT).

  10. Effect of O2 plasma treatment on density-of-states in a-IGZO thin film transistors

    Science.gov (United States)

    Ding, Xingwei; Huang, Fei; Li, Sheng; Zhang, Jianhua; Jiang, Xueyin; Zhang, Zhilin

    2017-01-01

    This work reports an efficient route for enhancing the performance of amorphous InGaZnO (a-IGZO) thin film transistors (TFT). The mobility was greatly improved by about 38% by means of O2 plasma treatment. Temperature-stress was carried out to investigate the stability and extract the parameters related to activation energy ( E a) and density-of-states (DOS). The DOS was calculated on the basis of the experimentally obtained E a, which can explain the experimental observation. A lower activation energy ( E a, 0.72 eV) and a smaller DOS were obtained in the O2 plasma treatment TFT based on the temperature-dependent transfer curves. The results showed that temperature stability and electrical properties enhancements in a-IGZO thin film transistors were attributed to the smaller DOS. [Figure not available: see fulltext.

  11. Ground state energy of the modified Nambu-Goto string

    CERN Document Server

    Hadasz, L

    1998-01-01

    We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.

  12. Arsenic in Ground Water of the United States - Direct Download

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — This image shows national-scale patterns of naturally occurring arsenic in potable ground-water resources of the continental United States. The image was generated...

  13. ON GROUND STATE SOLUTIONS FOR SUPERLINEAR DIRAC EQUATION

    Institute of Scientific and Technical Information of China (English)

    张建; 唐先华; 张文

    2014-01-01

    This article is concerned with the nonlinear Dirac equations Under suitable assumptions on the nonlinearity, we establish the existence of ground state solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.

  14. Entanglement of two ground state neutral atoms using Rydberg blockade

    DEFF Research Database (Denmark)

    Miroshnychenko, Yevhen; Browaeys, Antoine; Evellin, Charles

    2011-01-01

    We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two ground state atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality of...

  15. Borromean ground state of fermions in two dimensions

    DEFF Research Database (Denmark)

    G. Volosniev, A.; V. Fedorov, D.; S. Jensen, A.;

    2014-01-01

    -body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states...

  16. Theory of ground state factorization in quantum cooperative systems.

    Science.gov (United States)

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2008-05-16

    We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.

  17. Quasiparticle Random Phase Approximation with an optimal Ground State

    CERN Document Server

    Simkovic, F; Raduta, A A

    2001-01-01

    A new Quasiparticle Random Phase Approximation approach is presented. The corresponding ground state is variationally determined and exhibits a minimum energy. New solutions for the ground state, some with spontaneously broken symmetry, of a solvable Hamiltonian are found. A non-iterative procedure to solve the non-linear QRPA equations is used and thus all possible solutions are found. These are compared with the exact results as well as with the solutions provided by other approaches.

  18. Dual Functional TiO2-Au Nanocomposite Material for Solid-State Dye-Sensitized Solar Cells.

    Science.gov (United States)

    Pandikumar, A; Suresh, S; Murugesan, S; Ramaraj, R

    2015-09-01

    Titanium dioxide-gold nanocomposite ((TiO2-Au)(nps)) materials dispersed in poly(diallyldimethylammonium chloride) (PDDA) polymer electrolyte are employed as solid-state electrolytes in a dye-sensitized solar cell (DSSC) containing nanocrystalline TiO2 nanoparticle (P25) or (P25-Au)(nps) thin film photoanode adsorbed with a near-IR dye sensitizer, nickel-phthalocyanine (NiPcTs). The photocurrent-photovoltage characteristics of the DSSCs are evaluated under standard AM 1.5 G simulated solar irradiation of 100 mW/cm2. The (TiO2-Au)(nps) nanocomposite material incorporated into the PDDA polymer electrolyte promotes interfacial charge transfer process, reduces crystallinity of the polymer electrolyte and enhances mobility of the /-/I3- redox couple, which are resulted in -6-fold increase in the overall solar to electrical energy conversion efficiency when compared to the unmodified polymer electrolyte based DSSC. When the P25 photoanode is replaced with the (P25-Au)(nps) photoanode, a further 8-fold increase in the overall energy conversion efficiency is achieved, owing to the increas in the charge transport through the photoanode. The photovoltaic performance of the present DSSC configuration is also compared with that of a cell sensitized by using standard N719 dye.

  19. Comparison between P25 and anatase-based TiO2 quasi-solid state dye sensitized solar cells

    Institute of Scientific and Technical Information of China (English)

    LUO Fen; WANG LiDuo; QIU Yong

    2008-01-01

    Pure anatase TiO2 films have been made via hydration of titanium isopropoxide using a sol-gel tech-nique, while mixed TiO2 films which contained both anatase and rutile TiO2 were made from commercial P25 powder. Quasi-solid state dye-sensitized solar cells were fabricated with these two kinds of mesoporous films and a comparison study was carried out. The result showed that the open-circuit photovoltages (Voc) for both kinds of cells were essentially the same, whereas the short-circuit photo-currents (Isc) of the anatase-based cells were about 33% higher than that of the P25-based cells. The highest photocurrent intensity of the anatase-based cell was 6.12 mA/cm2 and that of the P25-based cell was 4.60 mA/cm2. Under an illumination with the light intensity of 30 mW/cm2, the corresponding en-ergy conversion efficiencywas measured to be 7.07% and 6.89% for anatase-based cells and P25-based cells, respectively.

  20. Toward Triplet Ground State NaLi Molecules

    Science.gov (United States)

    Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang

    2016-05-01

    The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.

  1. Quasi-solid-state nanocrystalline TiO2 solar cells using gel network polymer electrolytes based on polysiloxanes

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A quasi-solid-state dye-sensitized nanocrystalline porous TiO2 film solar cell was fabricated using a novel gel network polymer electrolyte based on polysiloxanes with both polyethylene oxide internal plasticized side chains and quaternary ammonium groups. The cell exhibited better photoelectrical conversion performance under 60 mW/cm2 irradiation. The short photocurrent (Isc) of 5.0 mA/cm2 and open voltage (Voc) of 0.68 V were achieved, and the energy conversion efficiency (η) and fill factor (ff) were 3.4% and 0.60, respectively.

  2. Effect of thyroid state on enzymatic and non-enzymatic processes in H2O2 removal by liver mitochondria of male rats.

    Science.gov (United States)

    Venditti, P; Napolitano, G; Barone, D; Coppola, I; Di Meo, S

    2015-03-05

    We investigated thyroid state effect on capacity of rat liver mitochondria to remove exogenously produced H2O2, determining their ability to decrease fluorescence generated by an H2O2 detector system. The rate of H2O2 removal by both non respiring and respiring mitochondria was increased by hyperthyroidism and decreased by hypothyroidism. However, the rate was higher in the presence of respiratory substrates, in particular pyruvate/malate, indicating a respiration-dependent process. Generally, the changes in H2O2 removal rates mirrored those in H2O2 release rates excluding the possibility that endogenous and exogenous H2O2 competed for the removing system. Pharmacological inhibition revealed thyroid state-linked differences in antioxidant enzyme contribution to H2O2 removal which were consistent with those in antioxidant system activities. The H2O2 removal was only in part due to enzymatic systems and that imputable to non-enzymatic processes was higher in hyperthyroid and lower in hypothyroid mitochondria. The levels of cytochrome c and the light emissions, due to luminol oxidation catalyzed by cytochrome/H2O2, exhibited similar changes with thyroid state supporting the idea that non-enzymatic scavenging was mainly due to hemoprotein action, which produces hydroxyl radicals. Further support was obtained showing that the whole antioxidant capacity, which provides an evaluation of capacity of the systems, different from cytochromes, assigned to H2O2 scavenging, was lower in hyperthyroid than in hypothyroid state. In conclusion, our results show that mitochondria from hyperthyroid liver have a high capacity for H2O2 removal, which, however, leading in great part to more reactive oxygen species, results harmful for such organelles.

  3. A Cost-Effective Solid-State Approach to Synthesize g-C3N4 Coated TiO2 Nanocomposites with Enhanced Visible Light Photocatalytic Activity

    Directory of Open Access Journals (Sweden)

    Min Fu

    2013-01-01

    Full Text Available Novel graphitic carbon nitride (g-C3N4 coated TiO2 nanocomposites were prepared by a facile and cost-effective solid-state method by thermal treatment of the mixture of urea and commercial TiO2. Because the C3N4 was dispersed and coated on the TiO2 nanoparticles, the as-prepared g-C3N4/TiO2 nanocomposites showed enhanced absorption and photocatalytic properties in visible light region. The as-prepared g-C3N4 coated TiO2 nanocomposites under 450°C exhibited efficient visible light photocatalytic activity for degradation of aqueous MB due to the increased visible light absorption and enhanced MB adsorption. The g-C3N4 coated TiO2 nanocomposites would have wide applications in both environmental remediation and solar energy conversion.

  4. Influence of surface states on the evaluation of the flat band potential of TiO(2).

    Science.gov (United States)

    Ge, Hao; Tian, Hui; Zhou, Yangen; Wu, Shuyao; Liu, Daliang; Fu, Xianzhi; Song, Xi-Ming; Shi, Xicheng; Wang, Xuxu; Li, Ning

    2014-02-26

    Flat band potential (Vfb) is one of the most important physical parameters to study and understand semiconductor materials. However, the influence of surface states on the evaluating Vfb of titanium oxide (TiO2) and other semiconductor materials through a Mott-Schottky plot is ignored. Our study indicated that the influence of surface states should be introduced into the corresponding equivalent circuit even when the kinetic process did not occur. Ignoring the influence of surface states would lead to an underestimation of the space charge capacitance. Our paper would be beneficial for accurate determination of Vfb of semiconductor materials. We anticipate that this preliminary study will open new perspectives in understanding the semiconductor-electrolyte interface.

  5. Stretchable, weavable coiled carbon nanotube/MnO2/polymer fiber solid-state supercapacitors

    National Research Council Canada - National Science Library

    Choi, Changsoon; Kim, Shi Hyeong; Sim, Hyeon Jun; Lee, Jae Ah; Choi, A Young; Kim, Youn Tae; Lepró, Xavier; Spinks, Geoffrey M; Baughman, Ray H; Kim, Seon Jeong

    2015-01-01

    .... The elastomeric electrodes of the present solid-state supercapacitors are made by using giant inserted twist to coil a nylon sewing thread that is helically wrapped with a carbon nanotube sheet...

  6. Effects of Irradiation Dose and O2 and CO2 Concentrations in Packages on Foodborne Pathogenic Bacteria and Quality of Ready-to-Cook Seasoned Ground Beef Product (Meatball during Refrigerated Storage

    Directory of Open Access Journals (Sweden)

    Gurbuz Gunes

    2012-01-01

    Full Text Available Combined effects of gamma irradiation and concentrations of O2 (0, 5, 21% and CO2 (0, 50% on survival of Escherichia coli O157:H7, Salmonella enteritidis, Listeria monocytogenes, lipid oxidation, and color changes in ready-to-cook seasoned ground beef (meatball during refrigerated storage were investigated. Ground beef seasoned with mixed spices was packaged in varying O2 and CO2 levels and irradiated at 2 and 4 kGy. Irradiation (4 kGy caused about 6 Log inactivation of the inoculated pathogens. Inactivation of Salmonella was 0.9- and 0.4-Log lower in 0 and 5% O2, respectively, compared to 21% O2. Irradiation at 2 and 4 kGy increased thiobarbituric acid reactive substances in meatballs by 0.12 and 0.28 mg malondialdehyde kg−1, respectively, compared to control. In reduced-O2 packages, radiation-induced oxidation was lower, and the initial color of an irradiated sample was maintained. Packaging with 0% + 50% CO2 or 5% O2 + 50% CO2 maintained the oxidative and the color quality of irradiated meatballs during 14-day refrigerated storage. MAP with 5%O2 + 50% CO2 combined with irradiation up to 4 kGy is suggested for refrigerated meatballs to reduce the foodborne pathogen risk and to maintain the quality.

  7. Ensemble Theory for Stealthy Hyperuniform Disordered Ground States

    Directory of Open Access Journals (Sweden)

    S. Torquato

    2015-05-01

    Full Text Available It has been shown numerically that systems of particles interacting with isotropic “stealthy” bounded long-ranged pair potentials (similar to Friedel oscillations have classical ground states that are (counterintuitively disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d-dimensional Euclidean space R^{d} is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility that apply to any ground-state ensemble as a function of ρ in any d, and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g_{2}(r and structure factor S(k must obey for any d. We then specialize our results to the canonical ensemble (in the zero-temperature limit by exploiting an ansatz that stealthy states behave remarkably like “pseudo”-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g_{2}(r and S(k are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive

  8. Ensemble Theory for Stealthy Hyperuniform Disordered Ground States

    Science.gov (United States)

    Torquato, S.; Zhang, G.; Stillinger, F. H.

    2015-04-01

    It has been shown numerically that systems of particles interacting with isotropic "stealthy" bounded long-ranged pair potentials (similar to Friedel oscillations) have classical ground states that are (counterintuitively) disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d -dimensional Euclidean space Rd is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility) that apply to any ground-state ensemble as a function of ρ in any d , and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g2(r ) and structure factor S (k ) must obey for any d . We then specialize our results to the canonical ensemble (in the zero-temperature limit) by exploiting an ansatz that stealthy states behave remarkably like "pseudo"-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g2(r ) and S (k ) are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive accurate analytical

  9. Spectroscopic analysis of asymmetric top free radicals --Application to pure rotational spectra of NO2 in the ground vibronic state

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Several key problems involved in the analyses of spectra ofasymmetric top molecules, i.e., the effective Hamiltonian, the representation and basis vector, identification of energy levels, the selection rules, the relative intensity, and Zeeman tuning rate, were elucidated systematically. Introducing the high-order centrifugal distortion terms into the effective Hamiltonian, the precision for calculation has been improved substantially, which allows us to analyze the high-lying rotational transitions. A global analysis of all available spectra of 14N16O2 in the ground vibronic state has been made to obtain a set of molecular constants of 14N16O2 in the ground vibronic state which is the most precise and extensive so far. Using the improved parameters, some FIR LMR lines left unassigned hitherto have been identified successfully.

  10. Quench of a symmetry-broken ground state

    Science.gov (United States)

    Giampaolo, S. M.; Zonzo, G.

    2017-01-01

    We analyze the problem of how different ground states associated with the same set of Hamiltonian parameters evolve after a sudden quench. To realize our analysis we define a quantitative approach to the local distinguishability between different ground states of a magnetically ordered phase in terms of the trace distance between the reduced density matrices obtained by projecting two ground states in the same subset. Before the quench, regardless of the particular choice of subset, any system in a magnetically ordered phase is characterized by ground states that are locally distinguishable. On the other hand, after the quench, the maximum distinguishability shows an exponential decay in time. Hence, in the limit of very long times, all the information about the particular initial ground state is lost even if the systems are integrable. We prove our claims in the framework of the magnetically ordered phases that characterize both the X Y and the N -cluster Ising models. The fact that we find similar behavior in models within different classes of symmetry makes us confident about the generality of our results.

  11. SESAME 96171, a three-phase equation of state for CeO2

    Energy Technology Data Exchange (ETDEWEB)

    Chisolm, Eric D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Day, Christy M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-06-25

    We describe an equation of state (EOS) for cerium (IV) oxide, CeO2, that includes two solid phases and the liquid. The models and parameters used to calculate the EOS are presented in detail, and we compare with data for both crystal phases and ambient melt. We discuss complications that arise when making multiphase EOS.

  12. Versatile preparation method for mesoporous TiO2 electrodes suitable for solid-state dye sensitized photocells

    Indian Academy of Sciences (India)

    G K R Senadeera; S Kobayashi; T Kitamura; Y Wada; S Yanagida

    2005-10-01

    Nano-structured TiO2 electrodes, suitable for dye sensitized solid-state solar cells were prepared by a new simple spraying technique (SPT). Physical properties of these electrodes were compared with the electrodes prepared by the `doctor blade’ technique (typical sliding method, DB). Dye sensitized solid-state solar cells, comprising of CuI as the hole conductor, were fabricated with these electrodes and enhanced photo responses were obtained with SPT electrodes. The effects of additives, either to the spray solution or to the hole conductor on the photoresponses of the above devices were also studied. The cells fabricated with SPT electrodes containing Al(BuiO)3 showed ∼ 2.4% efficiency and addition of 1-ethyl-3-methyl imidazolium thiocyanate into CuI layer further enhanced the efficiency up to 2.75% under the irradiance of 100 mW cm-2(AM1.5).

  13. Borromean ground state of fermions in two dimensions

    Science.gov (United States)

    Volosniev, A. G.; Fedorov, D. V.; Jensen, A. S.; Zinner, N. T.

    2014-09-01

    The study of quantum mechanical bound states is as old as quantum theory itself. Yet, it took many years to realize that three-body Borromean systems that are bound when any two-body subsystem is unbound are abundant in nature. Here we demonstrate the existence of Borromean systems of spin-polarized (spinless) identical fermions in two spatial dimensions. The ground state with zero orbital (planar) angular momentum exists in a Borromean window between critical two- and three-body strengths. The doubly degenerate first excited states of angular momentum one appears only very close to the two-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the Borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states in two dimensions.

  14. Characterization of Si-SiO2 interface states in MOS capacitors by using DLTS technique

    Science.gov (United States)

    Lu, Liwu; G, Groesendken; C, Hasenack

    1989-12-01

    The Dit (interface states density) in p-type MOS capacitors subjected to a preoxidation heat treatment was investigated by using DLTS (Deep Level Transient Spectroscopy) technique. It is found that the strong dependence of the Dit on POHT (Preoxidation Heat Treatment) and starting oxygen content of substrates is expected. The DLTS technique can detects the presence of bulk defect (Et - Ev = 0.29eV) at the interface presumably due to chlorine species.

  15. Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters

    Science.gov (United States)

    Souza, T. X. R.; Macedo, C. A.

    2016-01-01

    In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653

  16. Estimation of beryllium ground state energy by Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kabir, K. M. Ariful [Department of Physical Sciences, School of Engineering and Computer Science, Independent University, Bangladesh (IUB) Dhaka (Bangladesh); Halder, Amal [Department of Mathematics, University of Dhaka Dhaka (Bangladesh)

    2015-05-15

    Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.

  17. Probing quantum frustrated systems via factorization of the ground state.

    Science.gov (United States)

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2010-05-21

    The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.

  18. Analysis of ground state in random bipartite matching

    CERN Document Server

    Shi, Gui-Yuan; Liao, Hao; Zhang, Yi-Cheng

    2015-01-01

    In human society, a lot of social phenomena can be concluded into a mathematical problem called the bipartite matching, one of the most well known model is the marriage problem proposed by Gale and Shapley. In this article, we try to find out some intrinsic properties of the ground state of this model and thus gain more insights and ideas about the matching problem. We apply Kuhn-Munkres Algorithm to find out the numerical ground state solution of the system. The simulation result proves the previous theoretical analysis using replica method. In the result, we also find out the amount of blocking pairs which can be regarded as a representative of the system stability. Furthermore, we discover that the connectivity in the bipartite matching problem has a great impact on the stability of the ground state, and the system will become more unstable if there were more connections between men and women.

  19. The ground and excited state electron affinities of cytosine and trans-azobenzene

    Science.gov (United States)

    Chen, Edward C. M.; Herder, Charles; Chen, Edward S.

    2007-06-01

    The electron capture detector, reduction potential, electron transfer and photon methods of determining electron affinities are compared. The adiabatic electron affinities are (in eV): t-azobenzene(O 2), 1.578(5); t-azobenzene, 1.378(5); cytosine, 1.043(5) from anion photoelectron spectra. The largest or ground state value for trans-azobenzene and an excited state electron affinity for cytosine, 0.70 eV are also determined by reduction potentials. Other excited state energies are (in eV): t-azobenzene, 0.328(5), 0.589(5), 0.690(5), 0.768(5), 0.954(5), 1.038(5), 1.150(5), 1.275(5) and cytosine, 0.089(5), 0.098(5), 0.198(5), 0.235(5). The cytosine values are consistent with electron transport and radiation damage and repair in DNA.

  20. Solid-state NMR studies on surface structure of modified SiO2%固体核磁共振研究改性纳米 SiO2的表面结构

    Institute of Scientific and Technical Information of China (English)

    陈慧娟; 朱建君; 韩培娟; 张慧

    2013-01-01

    A series of KH550 modified nano-SiO2 with different compositions were prepared and studied by solid-state NMR.29 Si MAS NMR spectroscopy was applied to characterize surface structure and hydroxyl content .Hydrophilicity was measured via 1 H MAS NMR.1 H-29 Si CP/MAS NMR spectroscopy characterized the interaction at the organic-inorganic interface .The above studies show that with the increase of the degree of modification ,the surface hydroxyl content and hydrophilicity of samples were decreased . And the activity of surface proton was reduced with the increase of the degree of modification .%  以纳米 SiO2和 KH550改性纳米 SiO2为研究对象,分别利用29 Si 魔角旋转核磁共振谱(29 Si MAS NMR)、1H魔角旋转核磁共振谱(1H MAS NMR)和1H-29Si 交叉极化/魔角旋转核磁共振谱(1H-29Si CP/MAS NMR)对纳米SiO2和KH550改性纳米SiO2的表面结构、表面羟基含量、亲水性和界面相互作用等进行了研究。实验结果表明,纳米SiO2经过KH550的改性,随着改性程度的增加,样品表面的羟基含量降低、亲水性降低、亲油性增加、表面质子运动活性随改性程度增加而减弱。

  1. Evidence for the intrinsic nature of band-gap states electrochemically observed on atomically flat TiO2(110) surfaces.

    Science.gov (United States)

    Takata, Shintaro; Miura, Yoshihiro; Matsumoto, Yuji

    2014-12-07

    Using an ultra-high vacuum (UHV) electrochemistry approach with pulsed laser deposition (PLD), we investigated the band-gap state for TiO2(110). In the PLD chamber, a TiO2(110) surface was cleaned by annealing in O2 enough for it to exhibit a sharp (1 × 1) reflection high energy electron diffraction (RHEED) pattern. The cleaned TiO2(110)-(1 × 1) sample then underwent electrochemical measurements without exposure to air, showing the band-gap state at -0.14 V vs. Ag by Mott-Schottky plot analysis. The band-gap state gradually disappeared under UV illumination at +0.6 V vs. Ag due to photoetching, and reappeared on reduction in a vacuum and/or deposition of a fresh TiO2 film. These results indicated that the electrochemically observed band-gap state for TiO2(110) was a defect state due to oxygen deficiency, most probably identical to that observed under UHV, which does not necessarily exist on the surface. A quantitative analysis of the defect density suggests that the origin of this defect state is not the surface bridging hydroxyls or oxygen vacancies, but rather the interstitial Ti(3+) ions in the subsurface region.

  2. Ground states of the SU(N) Heisenberg model.

    Science.gov (United States)

    Kawashima, Naoki; Tanabe, Yuta

    2007-02-02

    The SU(N) Heisenberg model with various single-row representations is investigated by quantum Monte Carlo simulations. While the zero-temperature phase boundary agrees qualitatively with the theoretical predictions based on the 1/N expansion, some unexpected features are also observed. For N> or =5 with the fundamental representation, for example, it is suggested that the ground states possess exact or approximate U(1) degeneracy. In addition, for the representation of Young tableau with more than one column, the ground state shows no valence-bond-solid order even at N greater than the threshold value.

  3. Ground state properties of graphene in Hartree-Fock theory

    CERN Document Server

    Hainzl, Christian; Sparber, Christof

    2012-01-01

    We study the Hartree-Fock approximation of graphene in infinite volume, with instantaneous Coulomb interactions. First we construct its translation-invariant ground state and we recover the well-known fact that, due to the exchange term, the effective Fermi velocity is logarithmically divergent at zero momentum. In a second step we prove the existence of a ground state in the presence of local defects and we discuss some properties of the linear response to an external electric field. All our results are non perturbative.

  4. Analysis of metal spin state between iron porphyrins with O2 ,N2 ,NO%铁卟啉与O2、N2、NO结合后的金属自旋状态分析

    Institute of Scientific and Technical Information of China (English)

    马磊; 刘述; 徐金勇; 李光武

    2016-01-01

    To investigate the binding modes between iron porphyrins and the three kinds of gas molecules, O2 , NO and N2 in the hemoglobin, analyze the influence on the binding modes by three spin states ( low, medium, high spin states ) of the three gas molecules. Using semi-empirical quantum chemistry calculation software MOPAC 2012, parameters were tuned and the binding free energy was calculated. When the iron porphyrin was combined with O2 , the binding energy was lowest in the high spin state, which was -96. 19 kJ/mol;combined with N2 ,the binding energy was -48. 87 kJ/mol in the low spin state;combined with the NO, the binding energy was -85. 60 kJ/mol in the low spin state.%通过半经验量子化学计算软件 MOPAC2012 研究血红蛋白中铁卟啉与3种气体分子O2、NO和N2 在低、中、高3种自旋状态下的结合作用,计算体系中的基本机构参数和总能量变化,分析自旋状态在血红蛋白中结合气体分子的作用. 铁卟啉结合O2 分子时,在高自旋状态时结合能最低,为-96. 19 kJ/mol;结合N2 分子时,在低自旋状态时结合能最低,为-48. 87 kJ/mol;结合NO分子时,在低自旋状态时结合能最低,为-85. 60 kJ/mol.

  5. Coherent Control of Ground State NaK Molecules

    Science.gov (United States)

    Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin

    2016-05-01

    Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE

  6. Multifunctional (NOx/CO/O2) Solid-State Sensors For Coal Combustion Control

    Energy Technology Data Exchange (ETDEWEB)

    Eric D. Wachsman

    2006-12-31

    Solid-state sensors were developed for coal combustion control and the understanding of sensing mechanisms was advanced. Several semiconducting metal oxides (p-type and n-type) were used to fabricate sensor electrodes. The adsorption/desorption characteristics and catalytic activities of these materials were measured with Temperature Programmed Desorption (TPD) and Temperature Programmed Reaction (TPR) experiments. The sensitivity, selectivity, and response time of these sensors were measured for steps of NO, NO{sub 2}, CO, CO{sub 2}, O{sub 2}, and H{sub 2}O vapor in simple N{sub 2}-balanced and multi-component, simulated combustion-exhaust streams. The role of electrode microstructure and fabrication parameters on sensing performance was investigated. Proof for the proposed sensing mechanism, Differential Electrode Equilibria, was demonstrated by relating the sensing behavior (sensitivities and cross-sensitivities) of the various electrode materials to their gas adsorption/desorption behaviors and catalytic activities. A multifunctional sensor array consisting of three sensing electrodes and an integrated heater and temperature sensors was fabricated with tape-casting and screen-printing and its NO{sub x} sensing performance was measured. The multifunctional sensor demonstrated it was possible to measure NO{sub 2} independent of NO by locally heating one of the sensing electrodes. The sensor technology was licensed to Fuel FX International, Inc. Fuel FX has obtained investor funding and is developing prototype sensors as a first step in their commercialization strategy for this technology.

  7. Probing local coordination and oxidation state of uranium in ThO2: U nanostructured

    Science.gov (United States)

    Gupta, Santosh K.; Pathak, N.; Kadam, R. M.

    2015-12-01

    Uranium doped thorium oxide nanoparticle (UDT) was synthesized using citric acid assisted combustion method. The concentration of uranium was varied from 0.5 to 5.0 mol % to investigate the effect of doping concentration on its optical properties. The synthesised UDT powder were characterized systematically using X-ray diffraction (XRD), transmission electron microscopy (TEM) and selected area electron diffraction (SAED) respectively for phase purity, morphology and crystallinity. Pertaining to nuclear industry, UDT is an important material and investigating the local structure of uranium in UDT is interesting as well as challenging because of complexity involved in synthesis of such ceramic powder. We have used time resolved photoluminescence spectroscopy (TRPLS) to probe the local coordination and oxidation state of uranium in UDT. Based on PL emission spectroscopy it was confirmed that uranium stabilizes as UO22+ ion in UDT. Lifetime spectroscopy shows that uranyl ion is not homogenously distributed in UDT lattice; rather it has two different chemical environments. Effect of concentration on PL behaviour shows that, concentration quenching takes place beyond 2.0 mol %; and based on critical distance calculation multipolar interaction was found to be responsible for such non-radiative quenching. As far as application in luminescence industry is concerned PL measurement shows that UDT gives intense green emission under UV excitation.

  8. First-principles DFT+U investigation of charged states of defects and fission gas atoms in CeO2

    Science.gov (United States)

    Shi, Lei; Vathonne, Emerson; Oison, Vincent; Freyss, Michel; Hayn, Roland

    2016-09-01

    Cerium dioxide (CeO2) is considered as a model material for the experimental study of radiation damage in the standard nuclear fuel uranium dioxide (UO2). In this paper, we present a first-principles study in the framework of the DFT+U approach to investigate the charged point defects and the incorporation of the fission gases Xe and Kr in CeO2 and compare it with published data in UO2. All intrinsic charge states are considered for point defects in contrast to previous published studies. Our calculations prove that CeO2 shows similar behavior to UO2 in the formation of point defects with the same charge states under stoichiometric and nonstoichiometric conditions. The charge states of vacancies have an important effect on the incorporation of fission gas atoms in CeO2. The bound Schottky defect with the two oxygen vacancies along the (100) direction is found to be energetically preferable to trap Xe and Kr atoms both in CeO2 and UO2. Xe and Kr atoms in the cation vacancy sites under nonformal charge states (different from 4 - ) in CeO2, unlike in UO2, lose electrons to their neighboring atoms, which is traced back to the absence of the +5 valence state for Ce in contrast to its existence for U.

  9. Cycle life testing and modeling of graphite/LiCoO2 cells under different state of charge ranges

    Science.gov (United States)

    Saxena, Saurabh; Hendricks, Christopher; Pecht, Michael

    2016-09-01

    Lithium-ion batteries are used for energy storage in a wide array of applications, and do not always undergo full charge and discharge cycling. This study quantifies the effect of partial charge-discharge cycling on Li-ion battery capacity loss by means of cycling tests conducted on graphite/LiCoO2 pouch cells under different state of charge (SOC) ranges and discharge currents. The results are used to develop a model of capacity fade for batteries under full or partial cycling conditions. This study demonstrates that all of the variables studied including mean SOC, change in SOC (ΔSOC) and discharge rate have a significant impact on capacity loss rate during the cycling operation. This study is useful in identifying the SOC ranges with slow degradation rates.

  10. SESAME 96170, a solid-liquid equation of state for CeO2

    Energy Technology Data Exchange (ETDEWEB)

    Chisolm, Eric D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-05-02

    I describe an equation of state (EOS) for the low-pressure solid phase and liquid phase of cerium (IV) oxide, CeO2. The models and parameters used to calculate the EOS are presented in detail, and I compare with data for the full-density crystal. Hugoniot data are available only for high-porosity powders, and I discuss difficulties in comparing with such data. I have constructed SESAME 96170, an EOS for cerium (IV) oxide that includes the ambient solid and liquid phases. The EOS extends over the full standard SESAME range, but should not be used at low temperatures and high densities because of the lack of a high-pressure solid phase. I have described the models used to compute the three terms of the EOS (cold curve, nuclear, and thermal electronic), and I have given the parameters used in the models. They were determined by comparison with experimental data at P = 1 atm, including the constant-pressure specific heat, coefficient of thermal expansion, and melting and boiling points. The EOS compares well with data in its intended range of validity, but the presence of high-frequency optical modes in its phonon spectrum limits the agreement of our models with thermal data. The next step is to construct a multiphase EOS that includes the low- and high-pressure solid phases and the liquid. The DAC data from Duclos will most strongly constrain the parameters of the high-pressure solid. A remaining issue is the comparison of the crystal-density EOS with experimental Hugoniot data, which are taken at much lower initial data because the samples are porous powders. A satisfactory means of modeling porosity, allowing comparison of theory and experiment, has not yet been produced.

  11. Characteristics of rapid-thermal-annealed LiCoO2 cathode film for an all-solid-state thin film microbattery

    Science.gov (United States)

    Kim, Han-Ki; Yoon, Young Soo

    2004-07-01

    We report on the fabrication of a LiCoO2 film for an all-solid-state thin film microbattery by using a rapid-thermal-annealing (RTA) process. The LiCoO2 films were grown by rf magnetron sputtering using a synthesized LiCoO2 target in a [O2/(Ar+O2)] ratio of 10%. Scanning electron microscopy (SEM), x-ray photoelectron spectroscopy (XPS), and Auger electron spectroscopy (AES) analysis results showed that the surface layer on the as-deposited LiCoO2 film was completely removed by rapid thermal annealing process in oxygen ambient for 20 min. In addition, the thin film microbattery fabricated with the annealed LiCoO2 film shows fairly stable cyclability with a specific discharge capacity of 56.49 μAh/cm2 μm. These results show the possibility of the RTA LiCoO2 film and rapid thermal annealing process being a promising cathode material and annealing process for thin film microbatteries, respectively. .

  12. Striped spin liquid crystal ground state instability of kagome antiferromagnets.

    Science.gov (United States)

    Clark, Bryan K; Kinder, Jesse M; Neuscamman, Eric; Chan, Garnet Kin-Lic; Lawler, Michael J

    2013-11-01

    The Dirac spin liquid ground state of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities. This has been suggested as the reason why it does not emerge as the ground state in large-scale numerical calculations. However, previous attempts to observe these instabilities have failed. We report on the discovery of a projected BCS state with lower energy than the projected Dirac spin liquid state which provides new insight into the stability of the ground state of the kagome antiferromagnet. The new state has three remarkable features. First, it breaks spatial symmetry in an unusual way that may leave spinons deconfined along one direction. Second, it breaks the U(1) gauge symmetry down to Z(2). Third, it has the spatial symmetry of a previously proposed "monopole" suggesting that it is an instability of the Dirac spin liquid. The state described herein also shares a remarkable similarity to the distortion of the kagome lattice observed at low Zn concentrations in Zn-paratacamite and in recently grown single crystals of volborthite suggesting it may already be realized in these materials.

  13. Asymptotics of Ground State Degeneracies in Quiver Quantum Mechanics

    CERN Document Server

    Cordova, Clay

    2015-01-01

    We study the growth of the ground state degeneracy in the Kronecker model of quiver quantum mechanics. This is the simplest quiver with two gauge groups and bifundamental matter fields, and appears universally in the context of BPS state counting in four-dimensional N=2 systems. For large ranks, the ground state degeneracy is exponential with slope a modular function that we are able to compute at integral values of its argument. We also observe that the exponential of the slope is an algebraic number and determine its associated algebraic equation explicitly in several examples. The speed of growth of the degeneracies, together with various physical features of the bound states, suggests a dual string interpretation.

  14. Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen

    CERN Document Server

    Olin, Arthur

    2015-01-01

    This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

  15. Advantages of Unfair Quantum Ground-State Sampling.

    Science.gov (United States)

    Zhang, Brian Hu; Wagenbreth, Gene; Martin-Mayor, Victor; Hen, Itay

    2017-04-21

    The debate around the potential superiority of quantum annealers over their classical counterparts has been ongoing since the inception of the field. Recent technological breakthroughs, which have led to the manufacture of experimental prototypes of quantum annealing optimizers with sizes approaching the practical regime, have reignited this discussion. However, the demonstration of quantum annealing speedups remains to this day an elusive albeit coveted goal. We examine the power of quantum annealers to provide a different type of quantum enhancement of practical relevance, namely, their ability to serve as useful samplers from the ground-state manifolds of combinatorial optimization problems. We study, both numerically by simulating stoquastic and non-stoquastic quantum annealing processes, and experimentally, using a prototypical quantum annealing processor, the ability of quantum annealers to sample the ground-states of spin glasses differently than thermal samplers. We demonstrate that (i) quantum annealers sample the ground-state manifolds of spin glasses very differently than thermal optimizers (ii) the nature of the quantum fluctuations driving the annealing process has a decisive effect on the final distribution, and (iii) the experimental quantum annealer samples ground-state manifolds significantly differently than thermal and ideal quantum annealers. We illustrate how quantum annealers may serve as powerful tools when complementing standard sampling algorithms.

  16. On the Ground State Wave Function of Matrix Theory

    CERN Document Server

    Lin, Ying-Hsuan

    2014-01-01

    We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU(N) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.

  17. On the ground state wave function of matrix theory

    Science.gov (United States)

    Lin, Ying-Hsuan; Yin, Xi

    2015-11-01

    We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU( N ) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.

  18. 66Ga ground state β spectrum

    DEFF Research Database (Denmark)

    Severin, Gregory; Knutson, L. D.; Voytas, P. A.;

    2014-01-01

    The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...

  19. Magnetic excitons in singlet-ground-state ferromagnets

    DEFF Research Database (Denmark)

    Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.

    1971-01-01

    The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...

  20. Mutual Co-Assignment of the Calculated Vibrational Frequencies in the Ground and Lowest Excited Electronic States

    Science.gov (United States)

    Panchenko, Yurii N.

    2013-06-01

    The shifts of the molecular vibrational frequencies when going from the ground electronic state to the lowest excited electronic states pose some problems for the mutual co-assignment of the calculated vibrational frequencies in the different excited states. The trans-{C_2 O_2 F_2} shift of the frequency of the symmetrical ν(C=O) stretching vibration between the S_0 and T_1 is 373 wn. The feasibility of mutual co-assignments of the vibrational frequencies in these electronic states has been demonstrated for trans-{C_2 O_2 F_2}. Matrices analogous to the Duschinsky matrix were used to juxtapose the a_g vibrational frequencies of this molecule calculated at the CASPT2/cc-pVTZ level in the ground S_0 and excited triplet T_1 and singlet S_1 electronic states. The analog of the Duschinsky matrix D was obtained for this molecule using the equation D = (L_{I})^{-1} L_{II} where L_{I} and L_{II} are the matrices of the vibrational modes (normalized atomic displacements) obtained by solving the vibrational problems for the S_0 and T_1 electronic states, respectively. Choosing the dominant elements in columns of the D matrix and permuting these columns to arrange these elements along the diagonal of the transformed matrix D^* makes it possible to establish the correct mutual co-assignments of the calculated a_g vibrational frequencies of the trans-{C_2 O_2 F_2} molecule in the S_0 and T_1 electronic states. The analogous procedure was performed for the trans-{C_2 O_2 F_2} molecule in the T_1 and S_1 excited electronic states. The recent reassignments of the νb{2} and νb{3} calculated vibrational frequencies in the trans-{C_2 O_2 F_2} molecule in the ground state were also obtained for the triplet T_1 and singlet S_1 excited electronic states. The approach set forth in this text makes it possible to juxtapose the calculated vibrational frequencies of the same molecule in the different electronic states and to refine the assignments of these frequencies. This is essential

  1. MULTIFUNCTIONAL (NOx/CO/O2) SOLID-STATE SENSORS FOR COAL COMBUSTION CONTROL

    Energy Technology Data Exchange (ETDEWEB)

    Eric D. Wachsman

    2005-05-29

    We have made great progress in both developing solid state sensors for coal combustion control and understanding the mechanism by which they operate. We have fabricated and tested numerous sensors and identified the role electrode microstructure plays in sensor response. We have developed both p-type (La{sub 2}CuO{sub 4}) and n-type (WO{sub 3}) semiconducting NO{sub x} sensing electrodes. We have demonstrated their respective sensing behavior (sensitivities and cross-sensitivities), related this behavior to their gas adsorption/desorption behavior and catalytic activity, and in so doing verified that our proposed Differential Electrode Equilibria is a more comprehensive sensing mechanism. These investigations and their results are summarized below. The composition and microstructure of the sensing electrode is the key parameters that influence the sensing performance. We investigated the effect of electrode microstructure on the NO{sub x} sensitivity and response time using a La{sub 2}CuO{sub 4}-based potentiometric sensor. Temperature dependence, cross-sensitivity and selectivities of a La{sub 2}CuO{sub 4}- and WO{sub 3}-based potentiometric NO{sub x} sensor were investigated both in N{sub 2} and in a simulated exhaust gas. We performed temperature programmed reaction (TPR) and desorption (TPD) experiments to determine the reaction and adsorption characteristics of O{sub 2}, NO{sub x}, CO, CO{sub 2}, and their mixtures on the electrodes, and related the results to sensor performance. In order to optimize the sensor electrode microstructure, powders were prepared using four different powder synthesis routes, resulting in different particle size distributions and BET surface areas. Different sintering conditions were also applied. The microstructure of electrodes, synthesized with the same composition, has a dramatic effect on both sensitivity and response time of potentiometric NO sensors, showing that large surface areas generate a porous morphology with smaller

  2. MULTIFUNCTIONAL (NOx/CO/O2) SOLID-STATE SENSORS FOR COAL COMBUSTION CONTROL

    Energy Technology Data Exchange (ETDEWEB)

    Eric D. Wachsman

    2005-05-29

    We have made great progress in both developing solid state sensors for coal combustion control and understanding the mechanism by which they operate. We have fabricated and tested numerous sensors and identified the role electrode microstructure plays in sensor response. We have developed both p-type (La{sub 2}CuO{sub 4}) and n-type (WO{sub 3}) semiconducting NO{sub x} sensing electrodes. We have demonstrated their respective sensing behavior (sensitivities and cross-sensitivities), related this behavior to their gas adsorption/desorption behavior and catalytic activity, and in so doing verified that our proposed Differential Electrode Equilibria is a more comprehensive sensing mechanism. These investigations and their results are summarized below. The composition and microstructure of the sensing electrode is the key parameters that influence the sensing performance. We investigated the effect of electrode microstructure on the NO{sub x} sensitivity and response time using a La{sub 2}CuO{sub 4}-based potentiometric sensor. Temperature dependence, cross-sensitivity and selectivities of a La{sub 2}CuO{sub 4}- and WO{sub 3}-based potentiometric NO{sub x} sensor were investigated both in N{sub 2} and in a simulated exhaust gas. We performed temperature programmed reaction (TPR) and desorption (TPD) experiments to determine the reaction and adsorption characteristics of O{sub 2}, NO{sub x}, CO, CO{sub 2}, and their mixtures on the electrodes, and related the results to sensor performance. In order to optimize the sensor electrode microstructure, powders were prepared using four different powder synthesis routes, resulting in different particle size distributions and BET surface areas. Different sintering conditions were also applied. The microstructure of electrodes, synthesized with the same composition, has a dramatic effect on both sensitivity and response time of potentiometric NO sensors, showing that large surface areas generate a porous morphology with smaller

  3. A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

    Energy Technology Data Exchange (ETDEWEB)

    Gibson, John K.; La Macchia, Giovanni; Infante, Ivan; Gagliardi, Laura; Raab, Juraj

    2008-12-08

    The ground and excited states of neutral and cationic PuO and PuO2 have been studied with multiconfigurational quantum chemical methods followed by second order perturbation theory, the CASSCF/CASPT2 method. Scalar relativistic effects and spin-orbit coupling have been included in the treatment. As literature values for the ionization energy of PuO2 are in the wide range of ~;;6.6 eV to ~;;10.1 eV, a central goal of the computations was to resolve these discrepancies; the theoretical results indicate that the ionization energy is near the lower end of this range. The calculated ionization energies for PuO, PuO+ and PuO2+ are in good agreement with the experimental values.

  4. Solid-State Dye-Sensitized Solar Cells using Ordered TiO2 Nanorods on Transparent Conductive Oxide as Photoanodes

    OpenAIRE

    Wang, Mingkui; Bai, Jie; Le Formal, Florian; Moon, Soo-Jin; Cevey-Ha, Le; Humphry-Baker, Robin; Graetzel, Carole; Zakeeruddin, Shaik M.; Graetzel, Michael

    2012-01-01

    TiO2 nanorod arrays were prepared on top of a transparent conductive glass substrate covered with a thin TiO2 compact layer. Solid-state dye-sensitized solar cells (SSDSCs) were fabricated using these structured TiO2 films sensitized with C106 dye as a photoanode and 2,2',7,7'-tetrakis-(N,N-dipmethoxyphenylamine) 9,9'-spirobifluorene (spiro-MeOTAD) as the organic hole-transporting material. Photovoltaic power conversion efficiency of 2.9% was obtained at full sunlight intensity. The electron ...

  5. Novel Quasi-solid-state Dye-sensitized Solar Cell Based on Monolayer Capped TiO2 Nanoparticles Framework Materials

    Institute of Scientific and Technical Information of China (English)

    XIA,Jiang-Bin(夏江滨); LI,Fu-You(李富友); HUANG,Chun-Hui(黄春辉)

    2004-01-01

    Dodecylbenzenesulfonate (DBS)-capped TiO2 nanoparticles have been synthesized and employed in dye-sensitized solar cells to form a quasi-solid state electrolyte. Owing to the long alkyl-chain capping around the TiO2nanoparticles interacting with the liquid solvent, the dye sensitized solar cell based on such DBS-capped TiO2nanoparticle framework material gel electrolyte shows higher stability compared with the non-capped one in the long-term application and gives a comparable overall efficiency of 6.3% at AM 1.5 illumination.

  6. Dye-sensitized solid-state solar cells fabricated by screen-printed TiO2 thin film with addition of polystyrene balls

    Institute of Scientific and Technical Information of China (English)

    Jing Han; Jin Mao Chen; Xiao Wen Zhou; Yuan Lin; Jing Bo Zhang; Jian Guang Jia

    2008-01-01

    The screen-printed nanoporous TiO2 thin film was employed to fabricate dye-sensitized solid-state solar cells using CuI as hole-transport materials. The solar cell based on nanoporous TiO2 thin film with large pores formed by the addition of polystyrene balls with diameter of 200 nm to the TiO2 paste exhibits photovoltaic performance enhancement, which is attributed to the good contact of CuI with surface of dye-sensitized thin film due to easy penetration of CuI in the film withlarge pores.

  7. Collective excitations, instabilities, and ground state in dense quark matter

    CERN Document Server

    Gorbar, E V; Miransky, V A; Shovkovy, I A; Hashimoto, Michio

    2006-01-01

    We study the spectrum of light plasmons in the (gapped and gapless) two-flavor color superconducting phases and its connection with the chromomagnetic instabilities and the structure of the ground state. It is revealed that the chromomagnetic instabilities in the 4-7th and 8th gluonic channels correspond to two very different plasmon spectra. These spectra lead us to the unequivocal conclusion about the existence of gluonic condensates (some of which can be spatially inhomogeneous) in the ground state. We also argue that spatially inhomogeneous gluonic condensates should exist in the three-flavor quark matter with the values of the mass of strange quark corresponding to the gapless color-flavor locked state.

  8. Controllable growth of vertically aligned Bi-doped TiO2 nanorod arrays for all-oxide solid-state DSSCs

    Science.gov (United States)

    Asemi, Morteza; Ghanaatshoar, Majid

    2016-09-01

    In this study, vertically aligned Bi-doped TiO2 nanorod arrays as photoanodes were successfully grown on the fluorine-doped tin oxide by hydrothermal method. Structural analysis showed that bismuth was successfully incorporated into the TiO2 lattice at low concentration, but at higher concentration, phase segregation of Bi2O3 in the TiO2 matrix was occurred. TiO2 nanorods with 3 % bismuth concentration had minimum electrical resistivity. As the solid-state electrolyte, Mg-doped CuCrO2 nanoparticles with p-type conductivity were synthesized by sol-gel method. The fabricated all-oxide solid-state dye-sensitized solar cells with Bi-doped TiO2 nanorods displayed better photovoltaic performance due to the presence of Bi. The improved cell performance was correlated with the higher dye loading, slower charge recombination rate and the higher electrical conductivity of the photoanodes. After mechanical pressing, the all-oxide solid-state DSSC exhibited enhanced photovoltaic performance due to the formation of the large neck between adjacent nanoparticles by mechanical sintering. The open-circuit photovoltage decay measurement of the devices and electrical conductivity of the nanoparticles before and after pressing revealed that the mechanical pressing technique reduces charge recombination rate and facilitates electron transport through the interconnected nanoparticles.

  9. Transition probabilities and Franck-Condon factors for the second negative band system of O2(+)

    Science.gov (United States)

    Fox, J. L.; Dalgarno, A.

    1990-01-01

    Transition probabilities for the second negative band system of O2(+) are computed using the dipole transition moment presented by Wetmore et al. (1984). Vibrational levels v double prime = 0 - 54 of the X2Pi(g) ground state and v prime = - 33 of the excited A2Pi(u) state are included. Franck-Condon factors for ionization-excitation of O2 to O2(+) are also presented.

  10. Fate of the Superconducting Ground State on the Moyal Plane

    CERN Document Server

    Basu, Prasad; Vaidya, Sachindeo

    2009-01-01

    It is known that Berry curvature of the band structure of certain crystals can lead to effective noncommutativity between spatial coordinates. Using the techniques of twisted quantum field theory, we investigate the question of the formation of a paired state of twisted fermions in such a system. We find that to leading order in the noncommutativity parameter, the gap between the non-interacting ground state and the paired state is {\\it smaller} compared to its commutative counterpart. This suggests that BCS type superconductivity, if present in such systems, is more fragile and easier to disrupt.

  11. Highly efficient solid-state synthesis of carbon-encapsulated ultrafine MoO2 nanocrystals as high rate lithium-ion battery anode

    Science.gov (United States)

    Liu, Boyang; Shao, Yingfeng; Zhang, Yuliang; Zhang, Fuhua; Zhong, Ning; Li, Wenge

    2016-12-01

    A simple and highly efficient method is developed for the one-step in situ preparation of carbon-encapsulated MoO2 nanocrystals (MoO2@C) with core-shell structure for high-performance lithium-ion battery anode. The synthesis is depending on the solid-state reaction of cyclopentadienylmolybdenum tricarbonyl dimer with ammonium persulfate in an autoclave at 200 °C for 30 min. The large amount of heat generated during the explosive reaction cleaves the cyclopentadiene ligands into small carbon fragments, which form carbon shell after oxidative dehydrogenation coating on the MoO2 nanocrystals, resulting in the formation of core-shell structure. The MoO2 nanocrystals have an equiaxial morphology with an ultrafine diameter of 2-8 nm, and the median size is 4.9 nm. Hundreds of MoO2 nanocrystals are encapsulated together by the worm-like carbon shell, which is amorphous and about 3-5 nm in thickness. The content of MoO2 nanocrystals in the nanocomposite is about 69.3 wt.%. The MoO2@C anode shows stable cyclability and retains a high reversible capacity of 443 mAh g-1 after 50 cycles at a current density of 3 A g-1, owing to the effective protection of carbon shell.

  12. Synthesis and photocatalytic activity of sepiolite supportednano-TiO2 composites prepared by a mild solid-state sintering process

    Science.gov (United States)

    Liao, L. M.; Wang, Z. Q.; Liang, H.; Feng, J.; Zhang, D.

    2016-08-01

    Supported nano-TiO2photocatalysts play an important role in water environment restoration because of their potential application to photocatalytic degradation of organic contaminants in waste water. With sepiolite as the support, the nano-TiO2/sepiolite composite photocatalysts were synthesized by an easily operated and mild solid-state sintering process.The microstructureand photocatalytic property of the sepiolite supportednano-TiO2 composites were characterized and analyzed by X-ray diffraction spectroscopy, UV-Visible spectroscopy and fluorescence spectroscopy. In addition, the influences of calcination temperature and load ratios on the photocatalytic activity of sepiolite supported nano-TiO2 composites were studied.The results indicated that appropriate ratios of sepiolite supports to nano-TiO2contributed to uniform dispersion of nanoparticles, and enhanced the absorption ability within the UV-Vis range, and consequently increased the photocatalytic activity of the composites.Under the preparation conditions of 90 wt. % TiO2 loading and calcinated at 400 °C, a maximum in photocatalytic activity ofnano-TiO2 sepiolite composite was obtained.

  13. High-pressure high-temperature equations of state of UO2 and ThO2

    Science.gov (United States)

    Chidester, B.; Campbell, A. J.; Fischer, R. A.; Reaman, D. M.; Heinz, D. L.; Prakapenka, V.

    2013-12-01

    The actinide elements uranium and thorium are important from the standpoint of heat production in the deep Earth. However, the host mineral phases and distribution of these elements in the mantle are not well constrained. Here we investigate the crystal chemistry and coordination preferences of these elements in simple oxides. Room-temperature high-pressure equations of state of uranium dioxide (UO2) and thorium dioxide (ThO2) have been reported [1-5], but no in situ high-pressure, high-temperature (high P-T) data are available for these compounds. We present results from a high P-T synchrotron x-ray diffraction study of the equations of state and observed phase relations of UO2 and ThO2. High-pressure, high-temperature in situ X-ray diffraction data were obtained at beamline 13-ID-D of the Advanced Photon Source, and room temperature compression data were obtained at beamline 12.2.2 of the Advanced Light Source. We observed that UO2 exists only in the cubic fluorite structure (space group Fm3m) up to 32 GPa and 2300 K. By fitting these P-V-T data to a Birch-Murnaghan equation of state (EOS), we obtain the thermodynamic parameters K0 = 222 × 3.9 GPa and the thermal contribution to pressure, αK = 0.00254 × 0.00044 GPa/K (V0 = 24.51 cm3/mol and K0' = 5, fixed). At ~46 GPa and up to 2400 K, the cubic structure was found to coexist with a high-pressure phase, which we indexed as the orthorhombic Pnma space group (Z=8). Above this pressure, only the orthorhombic structure was observed up to 61 GPa and 2400 K. The EOS parameters for this phase are V0 = 23.84 × 0.20 cm3/mol, K0 = 187 × 10 GPa and αK = 0.00308 × 0.00042 GPa/K (K0' = 4, fixed). Similarly, ThO2 has the fluorite (Fm3m) structure up to ~23 GPa. The EOS parameters for this phase are K0 = 199 × 10 GPa, K0' = 7.1 × 2.0 and αK = 0.00656 × 0.00092 GPa/K (V0 = 26.38 cm3/mol, fixed). The cubic phase was observed to coexist with an orthorhombic phase (Pnma, Z=4) between 27 and 31 GPa and up to 1900 K. Above

  14. Mixed configuration ground state in iron(II) phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Rodriguez, Javier; Toby, Brian; van Veenendaal, Michel

    2015-06-23

    We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.

  15. Coupled cluster calculation for ground state properties of closed-shell nuclei and single hole states.

    Science.gov (United States)

    Mihaila, Bogdan; Heisenberg, Jochen

    2000-04-01

    We continue the investigations of ground state properties of closed-shell nuclei using the Argonne v18 realistic NN potential, together with the Urbana IX three-nucleon interaction. The ground state wave function is used to calculate the charge form factor and charge density. Starting with the ground state wave function of the closed-shell nucleus, we use the equation of motion technique to calculate the ground state and excited states of a neighboring nucleus. We then generate the corresponding magnetic form factor. We correct for distortions due to the interaction between the electron probe and the nuclear Coulomb field using the DWBA picture. We compare our results with the available experimental data. Even though our presentation will focus mainly on the ^16O and ^15N nuclei, results for other nuclei in the p and s-d shell will also be presented.

  16. CdSe Quantum Dots Sensitized Mesoporous TiO2 Solar Cells with CuSCN as Solid-State Electrolyte

    Directory of Open Access Journals (Sweden)

    Guanbi Chen

    2011-01-01

    Full Text Available Mesoporous TiO2 is functionalized by 3-mercaptopropyl trimethyoxysilane (MPTMS to anchor CdSe quantum dots (QDs. The resulting TiO2/CdSe is combined with solid-state electrolyte (CuSCN to form solar cells. It is found that the efficiency of electron injection from QDs to TiO2 can be improved owing to the substitution of the long chains of organic capping agents at the surface of QDs with MPTMS. The hydrolyzate of MPTMS forms an insulating barrier layer to reduce the recombination at the TiO2/CdSe interface, leading to the increase of open-circuit voltage (Voc.

  17. A high performance flexible all solid state supercapacitor based on the MnO2 sphere coated macro/mesoporous Ni/C electrode and ionic conducting electrolyte.

    Science.gov (United States)

    Zhi, Jian; Reiser, Oliver; Wang, Youfu; Hu, Aiguo

    2016-06-09

    A high contact resistance between the active materials and the current collector, a low ionic conductivity of the gel electrolyte, and an impenetrable electrode structure are the three major barriers which greatly limit the capacitance of MnO2 in solid state supercapacitors. As a potential solution to these problems, in this work we report a novel electrode for solid state supercapacitors, based on a ternary system composed of hierarchical MnO2 spheres as the active material, macroporous Ni foam as gel penetrable skeletons and an ordered mesoporous carbon (OMC) membrane as the charge-transport accelerating layer. By employing butyl-3-methylimidazolium chloride (BMIMCl) modified gels as the ionic conducting electrolyte, the utilization efficiency of MnO2 on the specific capacitance was enhanced up to 88% of the theoretical value, delivering a volumetric capacitance of 81 F cm(-3), which is the highest value among MnO2 based solid state supercapacitors. Moreover, such a flexible device exhibits exceptional volumetric energy and power density (6.6 Wh L(-1) and 549 W L(-1), based on the whole device volume) combined with a small capacity loss of 8.5% after 6000 cycles under twisting. These encouraging findings unambiguously overcome the energy bottleneck of MnO2 in solid state supercapacitors, and open up a new application of macro/mesoporous materials in flexible devices.

  18. Simulation of the hydrogen ground state in stochastic electrodynamics

    Science.gov (United States)

    Nieuwenhuizen, Theo M.; Liska, Matthew T. P.

    2015-10-01

    Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy \\frac{1}{2}{{\\hslash }}ω in each mode, i.e., the zero-point Planck spectrum. While this classical theory explains many quantum phenomena related to harmonic oscillator problems, hard results on nonlinear systems are still lacking. In this work the hydrogen ground state is studied by numerically solving the Abraham-Lorentz equation in the dipole approximation. First the stochastic Gaussian field is represented by a sum over Gaussian frequency components, next the dynamics is solved numerically using OpenCL. The approach improves on work by Cole and Zou 2003 by treating the full 3d problem and reaching longer simulation times. The results are compared with a conjecture for the ground state phase space density. Though short time results suggest a trend towards confirmation, in all attempted modellings the atom ionises at longer times.

  19. Ground-State Phase Diagram of S = 1 Diamond Chains

    Science.gov (United States)

    Hida, Kazuo; Takano, Ken'ichi

    2017-03-01

    We investigate the ground-state phase diagram of a spin-1 diamond chain. Owing to a series of conservation laws, any eigenstate of this system can be expressed using the eigenstates of finite odd-length chains or infinite chains with spins 1 and 2. The ground state undergoes quantum phase transitions with varying λ, a parameter that controls frustration. Exact upper and lower bounds for the phase boundaries between these phases are obtained. The phase boundaries are determined numerically in the region not explored in a previous work [Takano et al., https://doi.org/10.1088/0953-8984/8/35/009" xlink:type="simple">J. Phys.: Condens. Matter 8, 6405 (1996)].

  20. Cluster expansion for ground states of local Hamiltonians

    Science.gov (United States)

    Bastianello, Alvise; Sotiriadis, Spyros

    2016-08-01

    A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

  1. Ground-state structures of atomic metallic hydrogen.

    Science.gov (United States)

    McMahon, Jeffrey M; Ceperley, David M

    2011-04-22

    Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).

  2. Ground-state rotational constants of 12CH 3D

    Science.gov (United States)

    Chackerian, C.; Guelachvili, G.

    1980-12-01

    An analysis of ground-state combination differences in the ν2( A1) fundamental band of 12CH 3D ( ν0 = 2200.03896 cm -1) has been made to yield values for the rotational constants B0, D0J, D0JK, H0JJJ, H0JJK, H0JKK, LJJJJ, L0JJJK, and order of magnitude values for L0JJKK and L0JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A1A2 levels ( J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.

  3. Non-uniform ground state for the Bose gas

    OpenAIRE

    2000-01-01

    We study the ground state, sum a_X |X>, of N hard-core bosons on a finite lattice in configuration space, X={x_1,...,x_N}. All a_X being positive, the ratios a_X / sum a_Y can be interpreted as probabilities P_a (X). Let E denote the energy of the ground state and B_X the number of nearest-neighbor particle-hole pairs in the configuration X. We prove the concentration of P_a to X's with B_X in a sqrt(|E|)-neighborhood of |E|, show that the average of a_X over configurations with B_X=n increas...

  4. Cluster expansion for ground states of local Hamiltonians

    Directory of Open Access Journals (Sweden)

    Alvise Bastianello

    2016-08-01

    Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

  5. The ground state in a spin-one color superconductor

    CERN Document Server

    Schmitt, A

    2004-01-01

    Color superconductors in which quarks of the same flavor form Cooper pairs are investigated. These Cooper pairs carry total spin one. A systematic group-theoretical classification of possible phases in a spin-one color superconductor is presented, revealing parallels and differences to the theory of superfluid $^3$He. General expressions for the gap parameter, the critical temperature, and the pressure are derived and evaluated for several spin-one phases, with special emphasis on the angular structure of the gap equation. It is shown that, in a spin-one color superconductor, the (transverse) A phase is expected to be the ground state. This is in contrast to $^3$He, where the ground state is in the B phase.

  6. EIT ground-state cooling of long ion strings

    CERN Document Server

    Lechner, R; Hempel, C; Jurcevic, P; Lanyon, B P; Monz, T; Brownnutt, M; Blatt, R; Roos, C F

    2016-01-01

    Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a novel technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.

  7. Cluster expansion for ground states of local Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Bastianello, Alvise, E-mail: abastia@sissa.it [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Sotiriadis, Spyros [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Institut de Mathématiques de Marseille (I2M), Aix Marseille Université, CNRS, Centrale Marseille, UMR 7373, 39, rue F. Joliot Curie, 13453, Marseille (France); University of Roma Tre, Department of Mathematics and Physics, L.go S.L. Murialdo 1, 00146 Roma (Italy)

    2016-08-15

    A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

  8. Room temperature skyrmion ground state stabilized through interlayer exchange coupling

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Gong, E-mail: gchenncem@gmail.com; Schmid, Andreas K. [NCEM, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Mascaraque, Arantzazu [Depto. Física de Materiales, Universidad Complutense de Madrid, 28040 Madrid (Spain); Unidad Asociada IQFR (CSIC) - UCM, 28040 Madrid (Spain); N' Diaye, Alpha T. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-06-15

    Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion ground state in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion ground states can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices.

  9. Terahertz spectroscopy of ground state HD18O

    Science.gov (United States)

    Yu, Shanshan; Pearson, John C.; Drouin, Brian J.; Miller, Charles E.; Kobayashi, Kaori; Matsushima, Fusakazu

    2016-10-01

    Terahertz absorption spectroscopy was employed to measure the ground state pure rotational transitions of the water isotopologue HD18O . A total of 105 pure rotational transitions were observed in the 0.5-5.0 THz region with ∼ 100 kHz accuracy for the first time. The observed positions were fit to experimental accuracy using the Euler series expansion of the asymmetric-top Hamiltonian together with the literature Microwave, Far-IR and IR data in the ground state and ν2 . The new measurements and predictions reported here support the analysis of astronomical observations by high-resolution spectroscopic telescopes such as SOFIA and ALMA where laboratory rest frequencies with uncertainties of 1 MHz or less are required for proper analysis of velocity resolved astrophysical data.

  10. Ground state solutions for non-local fractional Schrodinger equations

    Directory of Open Access Journals (Sweden)

    Yang Pu

    2015-08-01

    Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.

  11. 0{sup +} ground state dominance in many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yu-Min [Southeast Univ., Dept. of Physics, Nanjing (China); Arima, Akito [The House of Councilors, Tokyo (Japan); Yoshinaga, Naotaka [Saitama Univ., Physics Dept., Saitama (Japan)

    2002-12-01

    We propose a simple approach to predict the angular momentum I ground states (Ig.s.) probabilities of many-body systems without diagonalization of the hamiltonian using random interactions. It is suggested that the 0g.s. dominance in boson systems and even valence nucleon systems is not given by the model space as previously assumed, but by specific two-body interactions. (author)

  12. Detecting topological order in a ground state wave function

    OpenAIRE

    2005-01-01

    A large class of topological orders can be understood and classified using the string-net condensation picture. These topological orders can be characterized by a set of data (N, d_i, F^{ijk}_{lmn}, \\delta_{ijk}). We describe a way to detect this kind of topological order using only the ground state wave function. The method involves computing a quantity called the ``topological entropy'' which directly measures the quantum dimension D = \\sum_i d^2_i.

  13. Reduced M(atrix) theory models: ground state solutions

    CERN Document Server

    López, J L

    2015-01-01

    We propose a method to find exact ground state solutions to reduced models of the SU($N$) invariant matrix model arising from the quantization of the 11-dimensional supermembrane action in the light-cone gauge. We illustrate the method by applying it to lower dimensional toy models and for the SU(2) group. This approach could, in principle, be used to find ground state solutions to the complete 9-dimensional model and for any SU($N$) group. The Hamiltonian, the supercharges and the constraints related to the SU($2$) symmetry are built from operators that generate a multicomponent spinorial wave function. The procedure is based on representing the fermionic degrees of freedom by means of Dirac-like gamma matrices, as was already done in the first proposal of supersymmetric (SUSY) quantum cosmology. We exhibit a relation between these finite $N$ matrix theory ground state solutions and SUSY quantum cosmology wave functions giving a possible physical significance of the theory even for finite $N$.

  14. Alternative ground states enable pathway switching in biological electron transfer

    Science.gov (United States)

    Abriata, Luciano A.; Álvarez-Paggi, Damián; Ledesma, Gabriela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H.

    2012-01-01

    Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. PMID:23054836

  15. Nuclear ground-state masses and deformations: FRDM(2012)

    CERN Document Server

    Moller, P; Ichikawa, T; Sagawa, H

    2015-01-01

    We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from $^{16}$O to $A=339$. The calculations are based on the finite-range droplet macroscopic model and the folded-Yukawa single-particle microscopic model. Relative to our FRDM(1992) mass table in {\\sc Atomic Data and Nuclear Data Tables} [{\\bf 59} 185 (1995)], the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allows us to determine one additional macroscopic-model parameter, the density-symmetry coefficient $L$, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some high...

  16. Coupled cluster calculations of ground and excited states of nuclei

    CERN Document Server

    Kowalski, K L; Hjorth-Jensen, M; Papenbrock, T; Piecuch, P

    2004-01-01

    The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description.

  17. Ground states of fermionic lattice Hamiltonians with permutation symmetry

    Science.gov (United States)

    Kraus, Christina V.; Lewenstein, Maciej; Cirac, J. Ignacio

    2013-08-01

    We study the ground states of lattice Hamiltonians that are invariant under permutations, in the limit where the number of lattice sites N→∞. For spin systems, these are product states, a fact that follows directly from the quantum de Finetti theorem. For fermionic systems, however, the problem is very different, since mode operators acting on different sites do not commute, but anticommute. We construct a family of fermionic states, F, from which such ground states can be easily computed. They are characterized by few parameters whose number only depends on M, the number of modes per lattice site. We also give an explicit construction for M=1,2. In the first case, F is contained in the set of Gaussian states, whereas in the second it is not. Inspired by that construction, we build a set of fermionic variational wave functions, and apply it to the Fermi-Hubbard model in two spatial dimensions, obtaining results that go beyond the generalized Hartree-Fock theory.

  18. Ground state energies from converging and diverging power series expansions

    Science.gov (United States)

    Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.

    2016-10-01

    It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh-Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state's spatial extension is comparable to L. Once the binding strength is so strong that the ground state's extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

  19. Solid-state reactivity explored in situ by synchrotron radiation on single crystals: from SrFeO2.5 to SrFeO3 via electrochemical oxygen intercalation

    Science.gov (United States)

    Maity, A.; Dutta, R.; Penkala, B.; Ceretti, M.; Letrouit-Lebranchu, A.; Chernyshov, D.; Perichon, A.; Piovano, A.; Bossak, A.; Meven, M.; Paulus, W.

    2015-12-01

    In this study we demonstrate the feasibility of following up a chemical reaction by single crystal x-ray (synchrotron) diffraction under operando conditions, carried out in a specially designed electrochemical cell mounted on the BM01A at the European Synchrotron Radiation Facility (ESRF). We investigated in detail the electrochemical oxidation of SrFeO2.5 to SrFeO3 on a spherical single crystal of 70 µm diameter by in situ diffraction at an ambient temperature. Complete data sets were obtained by scanning the whole reciprocal space using a 2M Pilatus detector, resulting in 3600 frames with a resolution of 0.1° per data set, each obtained in 18 min. The crystal was mounted in a specially designed electrochemical cell with 1N KOH used as the electrolyte. During the electrochemical oxidation, the reaction proceeds following the phase sequence SrFeO2.5/SrFeO2.75/SrFeO2.875/SrFeO3, structurally accompanied by establishing a complex series of long-range oxygen vacancy ordering, which gets instantly organized at ambient temperature. The topotactic reaction pathway is discussed in terms of the evolution of the twin domain structure. The formation of SrFeO2.875 is accompanied by the formation of diffuse streaks along the [1 0 0]-direction of the perovskite cell, reaching high d-spacings. The diffuse streaks are discussed and are thought to originate from a modified twin structure induced by the SrFeO2.75 to SrFeO2.875 transition, and the associated changes in the domain structure, developed during the oxygen intercalation. We equally analysed and discussed in detail the twin structure of all the title compounds. We confirm the ground state of SrFeO2.5 is able to adopt the Imma space group symmetry, showing stacking faults of the tetrahedral layers along the stacking axis of the brownmillerite unit cell, indicated by the 1D diffuse rods. We showed that in situ single crystal diffraction has huge potential in the study of non-stoichiometric compounds under operando

  20. Ground state properties of spinless extended Falicov-Kimball model on a triangular lattice with finite magnetic field

    Science.gov (United States)

    Yadav, Umesh K.

    2017-07-01

    Combined effects of correlated electron hopping, electron correlations and orbital magnetic field are studied on ground state properties of spinless Falicov-Kimball model (FKM). Results are obtained for finite size triangular lattice with periodic boundary conditions using numerical diagonalization and Monte-Carlo simulation techniques. It is found that the ground state configurations of electrons strongly depend on correlated electron hopping, onsite Coulomb interaction and orbital magnetic field. Several interesting configurations e.g. regular, segregated, axial and diagonal striped and hexagonal phases are found with change in correlated hopping and magnetic field. Study of density of states reveals that magnetic field induces a metal to insulator transition accompanied by segregated phase to an ordered phase. These results are applicable to the systems of recent interest like GdI2, NaTiO2 and MgV2O4 and can also be seen experimentally in cold atomic set up.

  1. Photosensitization of TiO2 nanofibers by Ag2S with the synergistic effect of excess surface Ti(3+) states for enhanced photocatalytic activity under simulated sunlight.

    Science.gov (United States)

    Ghafoor, Samina; Ata, Sadia; Mahmood, Nasir; Arshad, Salman Noshear

    2017-03-21

    TiO2 nanofibers, with mean diameter ~200 nm, were fabricated by electrospinning and successfully photosensitized with low bandgap Ag2S nanoparticles of 11, 17, 23 and 40 nm mean sizes, with corresponding loading of 4, 10, 18 and 29 wt.% Ag2S, respectively. 17 nm Ag2S@TiO2 nanofibers exhibited optimal activity in the photodegradation of methylene blue under simulated sunlight with pseudo-first order rate constant of 0.019 min(-1) compared to 0.009 min(-1) for pure TiO2 nanofibers. In spite of greater visible-light absorption and reduced bandgap, larger than 17 nm Ag2S nanoparticles exhibited sluggish photodegradation kinetics probably due to less photo-induced carriers generation in TiO2 and reduced electron injection rates from the larger sized Ag2S into TiO2. Furthermore, a UV-O3 surface treatment induced excess Ti(3+) surface states and oxygen vacancies which synergistically enhanced the photodegradation rate constant to 0.030 min(-1) for 17 nm Ag2S@TiO2 sample which is ~70% better than the previously reported for Ag2S/TiO2 hierarchical spheres. This was attributed to the efficient charge separation and transfer driven by increased visible-light absorption, bandgap narrowing and reduced electron-hole recombination rates. The present study demonstrate the potential utilization of Ag2S@TiO2 nanofibers in filtration membranes for removal of organic pollutants from wastewater.

  2. Solid state sintering of lime in presence of La2O3 and CeO2

    Indian Academy of Sciences (India)

    T K Bhattacharya; A Ghosh; H S Tripathi; S K Das

    2003-12-01

    The sintering of lime by double calcination process from natural limestone has been conducted with La2O3 and CeO2 additive up to 4 wt.% in the temperature range 1500–1650°C. The results show that the additives enhanced the densification and hydration resistance of sintered lime. Densification is achieved up to 98.5% of the theoretical value with La2O3 and CeO2 addition in lime. Grain growth is substantial when additives are incorporated in lime. The grain size of sintered CaO (1600°C) with 4 wt.% La2O3 addition is 82 m and that for CeO2 addition is 50 m. The grains of sintered CaO in presence of additive are angular with pores distributed throughout the matrix. EDX analysis shows that the solid solubility of La2O3 and CeO2 in CaO grain is 2.9 and 1.7 weight %, respectively. The cell dimension of CaO lattice is 4.803 Å. This value decreases with incorporation of La2O3 and CeO2. The better hydration resistance of La2O3 added sintered lime compared to that of CeO2 added one, is related to the bigger grain size of the lime in former case.

  3. Nightglow vibrational distributions in the A3Σu+ and A'3Δu states of O2 derived from astronomical sky spectra

    Directory of Open Access Journals (Sweden)

    A. M. Widhalm

    2004-09-01

    Full Text Available Astronomical sky spectra from the Keck I telescope on Mauna Kea have been used to obtain vibrational distributions in the O2A3Σu+ and O2(A'3Δu states from rotationally-resolved Herzberg I and Chamberlain band emissions in the terrestrial nightglow. The A3Σu+ distribution is similar to that presented in earlier publications, with the exception that there is significant population in the previously undiscerned v=0 level. The vibrational distributions of the A'3Δu and A3Σu+ states are essentially the same when comparison is made in terms of the level energies. The intensity of Chamberlain band emission at the peak of the distribution is about one-fourth that of the Herzberg I emission, as previously shown, and may be related primarily to radiative efficiency. The peaks in both population distributions are about 0.25eV below the O(3P+O(3P dissociation limit. We compare these Herzberg state distributions with that of the O2(b1Σg+ state, concurring with others that the intense nightglow emission associated with b1Σg+(v=0 is a reflection of direct transfer from the Herzberg states. This process takes place following O2 collisions, with simultaneous production of very high a1Δg and b1Σg+ vibrational levels.

  4. Continuous Vibrational Cooling of Ground State Rb2

    Science.gov (United States)

    Tallant, Jonathan; Marcassa, Luis

    2014-05-01

    The process of photoassociation generally results in a distribution of vibrational levels in the electronic ground state that is energetically close to the dissociation limit. Several schemes have appeared that aim to transfer the population from the higher vibrational levels to lower ones, especially the ground vibrational state. We demonstrate continuous production of vibrationally cooled Rb2 using optical pumping. The vibrationally cooled molecules are produced in three steps. First, we use a dedicated photoassociation laser to produce molecules in high vibrational levels of the X1Σg+ state. Second, a broadband fiber laser at 1071 nm is used to transfer the molecules to lower vibrational levels via optical pumping through the A1Σu+ state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels where ν superluminescent diode near 685 nm that has its frequency spectrum shaped. The resulting vibrational distributions are probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.

  5. Porous honeycomb structures formed from interconnected MnO2 sheets on CNT-coated substrates for flexible all-solid-state supercapacitors

    Science.gov (United States)

    Ko, Wen-Yin; Chen, You-Feng; Lu, Ke-Ming; Lin, Kuan-Jiuh

    2016-01-01

    The use of lightweight and easily-fabricated MnO2/carbon nanotube (CNT)-based flexible networks as binder-free electrodes and a polyvinyl alcohol/H2SO4 electrolyte for the formation of stretchable solid-state supercapacitors was examined. The active electrodes were fabricated from 3D honeycomb porous MnO2 assembled from cross-walled and interconnected sheet-architectural MnO2 on CNT-based plastic substrates (denoted as honeycomb MnO2/CNT textiles).These substrates were fabricated through a simple two-step procedure involving the coating of multi-walled carbon nanotubes (MWCNTs) onto commercial textiles by a dipping-drying process and subsequent electrodeposition of the interconnected MnO2 sheets onto the MWCNT-coated textile. With such unique MnO2 architectures integrated onto CNT flexible films, good performance was achieved with a specific capacitance of 324 F/g at 0.5 A/g. A maximum energy density of 7.2 Wh/kg and a power density as high as 3.3 kW/kg were exhibited by the honeycomb MnO2/CNT network device, which is comparable to the performance of other carbon-based and metal oxide/carbon-based solid-state supercapacitor devices. Specifically, the long-term cycling stability of this material is excellent, with almost no loss of its initial capacitance and good Coulombic efficiency of 82% after 5000 cycles. These impressive results identify these materials as a promising candidate for use in environmentally friendly, low-cost, and high-performance flexible energy-storage devices.

  6. Estimating the ground-state probability of a quantum simulation with product-state measurements

    Directory of Open Access Journals (Sweden)

    Bryce eYoshimura

    2015-10-01

    Full Text Available .One of the goals in quantum simulation is to adiabatically generate the ground state of a complicated Hamiltonian by starting with the ground state of a simple Hamiltonian and slowly evolving the system to the complicated one. If the evolution is adiabatic and the initial and final ground states are connected due to having the same symmetry, then the simulation will be successful. But in most experiments, adiabatic simulation is not possible because it would take too long, and the system has some level of diabatic excitation. In this work, we quantify the extent of the diabatic excitation even if we do not know {it a priori} what the complicated ground state is. Since many quantum simulator platforms, like trapped ions, can measure the probabilities to be in a product state, we describe techniques that can employ these simple measurements to estimate the probability of being in the ground state of the system after the diabatic evolution. These techniques do not require one to know any properties about the Hamiltonian itself, nor to calculate its eigenstate properties. All the information is derived by analyzing the product-state measurements as functions of time.

  7. Metal-support interaction: The key factor governing activity of Pd/SnO2 catalyst for denitration of ground water

    Directory of Open Access Journals (Sweden)

    Bošković Goran C.

    2008-01-01

    Full Text Available Two mesoporous nanocristalline Pd/SnO2 catalysts were prepared by modified solgel technique differing in the pH conditions (pH = 2 and 9.5 of the synthesis of their supports. Samples achieved different activity and selectivity in water denitration reaction using hydrogen. XPS results of reduced samples indicate a strong interaction between the Pd and the Sn possibly as a result of electron shift from Sn to Pd. The solid solution of Pd2+ and SnO2 is formed by taking O from the surface of the support. In such a way some SnO2-X species may stay onto the surface and be responsible for its pronounced activity.

  8. Ultracold Heteronuclear Mixture of Ground and Excited State Atoms

    CERN Document Server

    Khramov, Alexander; Dowd, William; Roy, Richard; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana; Gupta, Subhadeep

    2014-01-01

    We report on the realization of an ultracold mixture of lithium atoms in the ground state and ytterbium atoms in the excited metastable 3P2 state. Such a mixture can support broad magnetic Feshbach resonances which may be utilized for the production of ultracold molecules with an electronic spin degree of freedom, as well as novel Efimov trimers. We investigate the interaction properties of the mixture in the presence of an external magnetic field and find an upper limit for the background interspecies two-body inelastic decay coefficient of K'2 < 3e-12 cm^3/s for the 3P2 m_J=-1 substate. We calculate the dynamic polarizabilities of the Yb 3P2 magnetic substates for a range of wavelengths, and find good agreement with our measurements at 1064nm. Our calculations also allow the identification of magic frequencies where Yb ground and metastable states are identically trapped and the determination of the interspecies van der Waals coefficients.

  9. Spatial competition of the ground states in 1111 iron pnictides

    Science.gov (United States)

    Lang, G.; Veyrat, L.; Gräfe, U.; Hammerath, F.; Paar, D.; Behr, G.; Wurmehl, S.; Grafe, H.-J.

    2016-07-01

    Using nuclear quadrupole resonance, the phase diagram of 1111 R FeAsO1 -xFx (R =La , Ce, Sm) iron pnictides is constructed as a function of the local charge distribution in the paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Compounds based on magnetic rare earths (Ce, Sm) display a unified behavior, and comparison with La-based compounds reveals the detrimental role of static iron 3 d magnetism on superconductivity, as well as a qualitatively different evolution of the latter at high doping. It is found that the LD-like regions fully account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by superconductivity but limited by dilution effects, in agreement with two-dimensional (2D) (respectively three-dimensional) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic (respectively magnetic). The LD-like regions are not intrinsically supportive of superconductivity, contrary to the HD-like regions, as evidenced by the well-defined Uemura relation between the superconducting transition temperature and the superfluid density when accounting for the proximity effect. This leads us to propose a complete description of the interplay of ground states in 1111 pnictides, where nanoscopic regions compete to establish the ground state through suppression of superconductivity by static magnetism, and extension of superconductivity by proximity effect.

  10. Achieving Ultrahigh Energy Density and Long Durability in a Flexible Rechargeable Quasi-Solid-State Zn-MnO2 Battery.

    Science.gov (United States)

    Zeng, Yinxiang; Zhang, Xiyue; Meng, Yue; Yu, Minghao; Yi, Jianan; Wu, Yiqiang; Lu, Xihong; Tong, Yexiang

    2017-07-01

    Advanced flexible batteries with high energy density and long cycle life are an important research target. Herein, the first paradigm of a high-performance and stable flexible rechargeable quasi-solid-state Zn-MnO2 battery is constructed by engineering MnO2 electrodes and gel electrolyte. Benefiting from a poly(3,4-ethylenedioxythiophene) (PEDOT) buffer layer and a Mn(2+) -based neutral electrolyte, the fabricated Zn-MnO2 @PEDOT battery presents a remarkable capacity of 366.6 mA h g(-1) and good cycling performance (83.7% after 300 cycles) in aqueous electrolyte. More importantly, when using PVA/ZnCl2 /MnSO4 gel as electrolyte, the as-fabricated quasi-solid-state Zn-MnO2 @PEDOT battery remains highly rechargeable, maintaining more than 77.7% of its initial capacity and nearly 100% Coulombic efficiency after 300 cycles. Moreover, this flexible quasi-solid-state Zn-MnO2 battery achieves an admirable energy density of 504.9 W h kg(-1) (33.95 mW h cm(-3) ), together with a peak power density of 8.6 kW kg(-1) , substantially higher than most recently reported flexible energy-storage devices. With the merits of impressive energy density and durability, this highly flexible rechargeable Zn-MnO2 battery opens new opportunities for powering portable and wearable electronics. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Ground State Correlations and the Multiconfiguration Mixing Method

    CERN Document Server

    Pillet, N; Van Giai, N; Berger, J F; Giai, Nguyen Van

    2004-01-01

    We study the convergence properties of a truncation scheme in describing the ground state properties of a many-particle system of fermions. The model wave function is built within a multiconfiguration mixing approach where the many-body wave function is described as a superposition of multiparticle-multihole configurations constructed upon a Slater determinant. The convergence properties of physical quantities such as correlation energies and single-particle occupation probabilities in terms of the increasing number of particle-hole configurations are investigated for the case of an exactly solvable pairing hamiltonian.

  12. Ground-state spin of {sup 59}Mn

    Energy Technology Data Exchange (ETDEWEB)

    Oinonen, M.; Koester, U.; Aeystoe, J. [CERN, Geneva (Switzerland). EP Div.; Fedoseyev, V.; Mishin, V. [Rossijskaya Akademiya Nauk, Troitsk (Russian Federation). Inst. Spektroskopii; Huikari, J.; Jokinen, A.; Nieminen, A.; Peraejaervi, K. [Jyvaeskylae Univ. (Finland). Dept. of Physics; Knipper, A.; Walter, G. [Institute de Recherches Subatomiques, 67 - Strasbourg (France)

    2001-02-01

    Beta-decay of {sup 59}Mn has been studied at PSB-ISOLDE, CERN. The intense and pure Mn beam was produced using the Resonance Ionization Laser Ion Source (RILIS). Based on the measured {beta}-decay rates the ground-state spin and parity are proposed to be J{sup {pi}} = 5/2{sup -}. This result is consistent with the systematic trend of the odd-A Mn nuclei and extends the systematics one step further towards the neutron drip line. (orig.)

  13. Triaxiality near the 110Ru ground state from Coulomb excitation

    Science.gov (United States)

    Doherty, D. T.; Allmond, J. M.; Janssens, R. V. F.; Korten, W.; Zhu, S.; Zielińska, M.; Radford, D. C.; Ayangeakaa, A. D.; Bucher, B.; Batchelder, J. C.; Beausang, C. W.; Campbell, C.; Carpenter, M. P.; Cline, D.; Crawford, H. L.; David, H. M.; Delaroche, J. P.; Dickerson, C.; Fallon, P.; Galindo-Uribarri, A.; Kondev, F. G.; Harker, J. L.; Hayes, A. B.; Hendricks, M.; Humby, P.; Girod, M.; Gross, C. J.; Klintefjord, M.; Kolos, K.; Lane, G. J.; Lauritsen, T.; Libert, J.; Macchiavelli, A. O.; Napiorkowski, P. J.; Padilla-Rodal, E.; Pardo, R. C.; Reviol, W.; Sarantites, D. G.; Savard, G.; Seweryniak, D.; Srebrny, J.; Varner, R.; Vondrasek, R.; Wiens, A.; Wilson, E.; Wood, J. L.; Wu, C. Y.

    2017-03-01

    A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich 110Ru (t1/2 = 12 s) isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the ground state provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations.

  14. Evidence for the ground-state resonance of 26O

    CERN Document Server

    Lunderberg, E; Kohley, Z; Attanayake, H; Baumann, T; Bazin, D; Christian, G; Divaratne, D; Grimes, S M; Haagsma, A; Finck, J E; Frank, N; Luther, B; Mosby, S; Nagy, T; Peaslee, G F; Schiller, A; Snyder, J; Spyrou, A; Strongman, M J; Thoennessen, M

    2012-01-01

    Evidence for the ground state of the neutron-unbound nucleus 26O was observed for the first time in the single proton-knockout reaction from a 82 MeV/u 27F beam. Neutrons were measured in coincidence with 24O fragments. 26O was determined to be unbound by 150+50-150 keV from the observation of low-energy neutrons. This result agrees with recent shell model calculations based on microscopic two- and three-nucleon forces.

  15. First Observation of Ground State Dineutron Decay: Be16

    Science.gov (United States)

    Spyrou, A.; Kohley, Z.; Baumann, T.; Bazin, D.; Brown, B. A.; Christian, G.; Deyoung, P. A.; Finck, J. E.; Frank, N.; Lunderberg, E.; Mosby, S.; Peters, W. A.; Schiller, A.; Smith, J. K.; Snyder, J.; Strongman, M. J.; Thoennessen, M.; Volya, A.

    2012-03-01

    We report on the first observation of dineutron emission in the decay of Be16. A single-proton knockout reaction from a 53MeV/u B17 beam was used to populate the ground state of Be16. Be16 is bound with respect to the emission of one neutron and unbound to two-neutron emission. The dineutron character of the decay is evidenced by a small emission angle between the two neutrons. The two-neutron separation energy of Be16 was measured to be 1.35(10) MeV, in good agreement with shell model calculations, using standard interactions for this mass region.

  16. Ground state of a confined Yukawa plasma including correlation effects

    CERN Document Server

    Henning, C; Filinov, A; Piel, A; Bonitz, M

    2007-01-01

    The ground state of an externally confined one-component Yukawa plasma is derived analytically using the local density approximation (LDA). In particular, the radial density profile is computed. The results are compared with the recently obtained mean-field (MF) density profile \\cite{henning.pre06}. While the MF results are more accurate for weak screening, LDA with correlations included yields the proper description for large screening. By comparison with first-principle simulations for three-dimensional spherical Yukawa crystals we demonstrate that both approximations complement each other. Together they accurately describe the density profile in the full range of screening parameters.

  17. Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States.

    Science.gov (United States)

    Constantinides, Christos P; Zissimou, Georgia A; Berezin, Andrey A; Ioannou, Theodosia A; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C; Koutentis, Panayiotis A

    2015-08-21

    Tetraphenylhexaazaanthracene, TPHA-1, is a fluorescent zwitterionic biscyanine with a closed-shell singlet ground state. TPHA-1 overcomes its weak 16π antiaromaticity by partitioning its π system into 6π positive and 10π negative cyanines. The synthesis of TPHA-1 is low yielding and accompanied by two analogous TPHA isomers: the deep red, non-charge-separated, quinoidal TPHA-2, and the deep green TPHA-3 that partitions into two equal but oppositely charged 8π cyanines. The three TPHA isomers are compared.

  18. Ground state hyperfine splitting of high Z hydrogenlike ions

    CERN Document Server

    Shabaev, V M; Kühl, T; Artemiev, A N; Yerokhin, V A

    1997-01-01

    The ground state hyperfine splitting values of high Z hydrogenlike ions are calculated. The relativistic, nuclear and QED corrections are taken into account. The nuclear magnetization distribution correction (the Bohr-Weisskopf effect) is evaluated within the single particle model with the g_{S}-factor chosen to yield the observed nuclear moment. An additional contribution caused by the nuclear spin-orbit interaction is included in the calculation of the Bohr-Weisskopf effect. It is found that the theoretical value of the wavelength of the transition between the hyperfine splitting components in ^{165}Ho^{66+} is in good agreement with experiment.

  19. Photoabsorption by ground-state alkali-metal atoms.

    Science.gov (United States)

    Weisheit, J. C.

    1972-01-01

    Principal-series oscillator strengths and ground-state photoionization cross sections are computed for sodium, potassium, rubidium, and cesium. The degree of polarization of the photoelectrons is also predicted for each atom. The core-polarization correction to the dipole transition moment is included in all of the calculations, and the spin-orbit perturbation of valence-p-electron orbitals is included in the calculations of the Rb and Cs oscillator strengths and of all the photoionization cross sections. The results are compared with recent measurements.

  20. Ground- and excited-state impurity bands in quantum wells

    Science.gov (United States)

    Ghazali, A.; Gold, A.; Serre, J.

    1989-02-01

    The density of states and the spectral density of electrons in quantum wells with charged impurities are calculated with use of a multiple-scattering method. The impurity-density-dependent broadening and the gradual merging of the ground (1s) and excited (2p+/-,2s) impurity levels into impurity bands are investigated. At low density the shapes of the 1s, 2p+/-, and 2s spectral densities are found to be in excellent agreement with the analytical results obtained for the ideal two-dimensional Coulomb problem.

  1. Universal crossover from ground-state to excited-state quantum criticality

    Science.gov (United States)

    Kang, Byungmin; Potter, Andrew C.; Vasseur, Romain

    2017-01-01

    We study the nonequilibrium properties of a nonergodic random quantum chain in which highly excited eigenstates exhibit critical properties usually associated with quantum critical ground states. The ground state and excited states of this system belong to different universality classes, characterized by infinite-randomness quantum critical behavior. Using strong-disorder renormalization group techniques, we show that the crossover between the zero and finite energy density regimes is universal. We analytically derive a flow equation describing the unitary dynamics of this isolated system at finite energy density from which we obtain universal scaling functions along the crossover.

  2. Solid-State Method Synthesis of SnO2-Decorated g-C3N4 Nanocomposites with Enhanced Gas-Sensing Property to Ethanol

    Directory of Open Access Journals (Sweden)

    Jianliang Cao

    2017-05-01

    Full Text Available SnO2/graphitic carbon nitride (g-C3N4 composites were synthesized via a facile solid-state method by using SnCl4·5H2O and urea as the precursor. The structure and morphology of the as-synthesized composites were characterized by the techniques of X-ray diffraction (XRD, field-emission scanning electron microscopy (FESEM, transmission electron microscopy (TEM, energy dispersive spectrometer (EDS, thermogravimetry-differential thermal analysis (TG-DTA, X-ray photoelectron spectroscopy (XPS, and N2 sorption. The results indicated that the composites possessed a two-dimensional (2-D structure, and the SnO2 nanoparticles were highly dispersed on the surface of the g-C3N4 nanosheets. The gas-sensing performance of the samples to ethanol was tested, and the SnO2/g-C3N4 nanocomposite-based sensor exhibited admirable properties. The response value (Ra/Rg of the SnO2/g-C3N4 nanocomposite with 10 wt % 2-D g-C3N4 content-based sensor to 500 ppm of ethanol was 550 at 300 °C. However, the response value of pure SnO2 was only 320. The high surface area of SnO2/g-C3N4-10 (140 m2·g−1 and the interaction between 2-D g-C3N4 and SnO2 could strongly affect the gas-sensing property.

  3. Solid-State Method Synthesis of SnO2-Decorated g-C3N4 Nanocomposites with Enhanced Gas-Sensing Property to Ethanol

    Science.gov (United States)

    Cao, Jianliang; Qin, Cong; Wang, Yan; Zhang, Huoli; Sun, Guang; Zhang, Zhanying

    2017-01-01

    SnO2/graphitic carbon nitride (g-C3N4) composites were synthesized via a facile solid-state method by using SnCl4·5H2O and urea as the precursor. The structure and morphology of the as-synthesized composites were characterized by the techniques of X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), energy dispersive spectrometer (EDS), thermogravimetry-differential thermal analysis (TG-DTA), X-ray photoelectron spectroscopy (XPS), and N2 sorption. The results indicated that the composites possessed a two-dimensional (2-D) structure, and the SnO2 nanoparticles were highly dispersed on the surface of the g-C3N4 nanosheets. The gas-sensing performance of the samples to ethanol was tested, and the SnO2/g-C3N4 nanocomposite-based sensor exhibited admirable properties. The response value (Ra/Rg) of the SnO2/g-C3N4 nanocomposite with 10 wt % 2-D g-C3N4 content-based sensor to 500 ppm of ethanol was 550 at 300 °C. However, the response value of pure SnO2 was only 320. The high surface area of SnO2/g-C3N4-10 (140 m2·g−1) and the interaction between 2-D g-C3N4 and SnO2 could strongly affect the gas-sensing property. PMID:28772960

  4. Network structure of SiO2 and MgSiO3 in amorphous and liquid States

    Science.gov (United States)

    Lan, Mai Thi; Thuy Duong, Tran; Viet Huy, Nguyen; Van Hong, Nguyen

    2017-03-01

    Network structure of SiO2 and MgSiO3 at 300 K and 3200 K is investigated by molecular dynamics simulation and visualization of simulation data. Structural organization of SiO2 and MgSiO3 is clarified via analysis the short range order (SRO) and intermediate range order (IRO). Network topology is determined via analyzing the bond between structural units, the cluster of structural units as well as spatial distribution of structural units. The polyamorphism as well as structural and dynamic heterogeneities are also discussed in this work.

  5. Uniqueness of ground states of some coupled nonlinear Schrodinger systems and their application

    OpenAIRE

    MA,LI; Lin ZHAO

    2007-01-01

    We establish the uniqueness of ground states of some coupled nonlinear Schrodinger systems in the whole space. We firstly use Schwartz symmetrization to obtain the existence of ground states for a more general case. To prove the uniqueness of ground states, we use the radial symmetry of the ground states to transform the systems into an ordinary differential system, and then we use the integral forms of the system. More interestingly, as an application of our uniqueness results, we derive a s...

  6. A high performance flexible all solid state supercapacitor based on the MnO2 sphere coated macro/mesoporous Ni/C electrode and ionic conducting electrolyte

    Science.gov (United States)

    Zhi, Jian; Reiser, Oliver; Wang, Youfu; Hu, Aiguo

    2016-06-01

    A high contact resistance between the active materials and the current collector, a low ionic conductivity of the gel electrolyte, and an impenetrable electrode structure are the three major barriers which greatly limit the capacitance of MnO2 in solid state supercapacitors. As a potential solution to these problems, in this work we report a novel electrode for solid state supercapacitors, based on a ternary system composed of hierarchical MnO2 spheres as the active material, macroporous Ni foam as gel penetrable skeletons and an ordered mesoporous carbon (OMC) membrane as the charge-transport accelerating layer. By employing butyl-3-methylimidazolium chloride (BMIMCl) modified gels as the ionic conducting electrolyte, the utilization efficiency of MnO2 on the specific capacitance was enhanced up to 88% of the theoretical value, delivering a volumetric capacitance of 81 F cm-3, which is the highest value among MnO2 based solid state supercapacitors. Moreover, such a flexible device exhibits exceptional volumetric energy and power density (6.6 Wh L-1 and 549 W L-1, based on the whole device volume) combined with a small capacity loss of 8.5% after 6000 cycles under twisting. These encouraging findings unambiguously overcome the energy bottleneck of MnO2 in solid state supercapacitors, and open up a new application of macro/mesoporous materials in flexible devices.A high contact resistance between the active materials and the current collector, a low ionic conductivity of the gel electrolyte, and an impenetrable electrode structure are the three major barriers which greatly limit the capacitance of MnO2 in solid state supercapacitors. As a potential solution to these problems, in this work we report a novel electrode for solid state supercapacitors, based on a ternary system composed of hierarchical MnO2 spheres as the active material, macroporous Ni foam as gel penetrable skeletons and an ordered mesoporous carbon (OMC) membrane as the charge-transport accelerating

  7. Charge transfer to ground-state ions produces free electrons

    Science.gov (United States)

    You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K.

    2017-01-01

    Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne-Kr mixed clusters.

  8. Charge transfer to ground-state ions produces free electrons

    Science.gov (United States)

    You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K

    2017-01-01

    Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238

  9. Eigenvectors in the superintegrable model II: ground-state sector

    Energy Technology Data Exchange (ETDEWEB)

    Au-Yang, Helen; Perk, Jacques H H [Department of Physics, Oklahoma State University, 145 Physical Sciences, Stillwater, OK 74078-3072 (United States)], E-mail: helenperk@yahoo.com, E-mail: perk@okstate.edu

    2009-09-18

    In 1993, Baxter gave 2{sup m{sub Q}} eigenvalues of the transfer matrix of the N-state superintegrable chiral Potts model with the spin-translation quantum number Q, where m{sub Q} = lfloor(NL - L - Q)/Nrfloor. In our previous paper we studied the Q = 0 ground-state sector, when the size L of the transfer matrix is chosen to be a multiple of N. It was shown that the corresponding {tau}{sub 2} matrix has a degenerate eigenspace generated by the generators of r = m{sub 0} simple sl{sub 2} algebras. These results enable us to express the transfer matrix in the subspace in terms of these generators E{sup {+-}}{sub m} and H{sub m} for m = 1, ..., r. Moreover, the corresponding 2{sup r} eigenvectors of the transfer matrix are expressed in terms of rotated eigenvectors of H{sub m}.

  10. Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

    Institute of Scientific and Technical Information of China (English)

    SUN Chengke; ZHAO Hongmei; LI Zonghe

    2004-01-01

    The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states,which were further confirmed by the vibrational analysis. The obtained results show that the reaction process of the two-bond (three-body) simultaneous cleavage Me2(CN)C-N=Nleading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.

  11. Ground state for CH2 and symmetry for methane decomposition

    Institute of Scientific and Technical Information of China (English)

    Zhang Li; Luo Wen-Lang; Ruan Wen; Jiang Gang; Zhu Zheng-He

    2008-01-01

    Using the different level of methods B3P86, BLYP, B3PW91, HF, QCISD, CASSCF (4,4) and MP2 with the various basis functions 6-311G**, D95, cc-pVTZ and DGDZVP, the calculations of this paper confirm that the ground state is X3B1 with C2v group for CH2. Furthermore, the three kinds of theoretical methods, I.e. B3P86, CCSD(T, MP4) and G2 with the same basis set cc-pVTZ only are used to recalculate the zero-point energy revision which are modified by scaling factor 0.989 for the high level based on the virial theorem, and also with the correction for basis set superposition error. These results are also contrary to X3Σ-g for the ground state of CH2 in reference. Based on the atomic and molecular reaction statics, this paper proves that the decomposition type (1) I.e. CH4→CH2+H2, is forbidden and the decomposition type (2) I.e. CH4→CH3+H is allowed for CH4. This is similar to the decomposition of SiH4.

  12. Ground-state electronic structure of actinide monocarbides and mononitrides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.

    2009-01-01

    The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...... increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold...... of competing localized and delocalized f-electron configurations underlies the ground states of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f7), CmN (f7), and AmN (f6). The observed sudden increase in lattice parameter from PuN to AmN is found to be related...

  13. Au42: A possible ground-state noble metallic nanotube

    Science.gov (United States)

    Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng

    2008-10-01

    A large hollow tubelike Au42 is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au42 cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au32. In the same way, a series of Aun (n =37,42,47,52,57,62,67,72,…, Δn =5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n ɛ[32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically.

  14. On the nature of the oligoacene ground state

    Science.gov (United States)

    Hachmann, Johannes; Dorando, Jonathan; Aviles, Michael; Kin-Lic Chan, Garnet

    2007-03-01

    The nature of the oligoacene ground state - its spin, singlet-triplet gap, and diradical character as a function of chain-length - is a question of ongoing theoretical and experimental interest with notable technological implications. Previous computational studies have given inconclusive answers to this challenging electronic structure problem (see e.g. [1]). In the present study we exploit the capabilities of the local ab initio Density Matrix Renormalization Group (DMRG) [2], which allows the numerically exact (FCI) solution of the Schr"odinger equation in a chosen 1-particle basis and active space for quasi-one-dimensional systems. We compute the singlet-triplet gap from first principles as a function of system length ranging from naphthalene to tetradecacene, correlating the full π-space (i.e. up to 58 electrons in 58 orbitals) and converging the results to a few μEh accuracy [3]. In order to study the diradical nature of the oligoacene ground state we calculate expectation values over different diradical occupation and pair-correlation operators. Furthermore we study the natural orbitals and their occupation. [1] Bendikov, Duong, Starkey, Houk, Carter, Wudl, JACS 126 (2004), 7416. [2] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [3] Hachmann, Dorando, Avil'es, Chan, in preparation.

  15. Coexistence of different charge states in Ta-doped monoclinic HfO2: Theoretical and experimental approaches

    DEFF Research Database (Denmark)

    Taylor, M.A.; Alonso, R.E.; Errico, L.A.

    2010-01-01

    A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the properties of monoclinic HfO2 have been the subject of several earlier studies, some aspects remain open. In particular, time dif...

  16. Control of Solid-State Dye-Sensitized Solar Cell Performance by Block-Copolymer-Directed TiO2 Synthesis

    KAUST Repository

    Docampo, Pablo

    2010-04-21

    Hybrid dye-sensitized solar cells are typically composed of mesoporous titania (TiO2), light-harvesting dyes, and organic molecular hole-transporters. Correctly matching the electronic properties of the materials is critical to ensure efficient device operation. In this study, TiO 2 is synthesized in a welldefined morphological confinement that arises from the self-assembly of a diblock copolymer - poly(isoprene-b-ethylene oxide) (Pl-b-PEO). The crystallization environment, tuned by the inorganic (TiO2 mass) to organic (polymer) ratio, is shown to be a decisive factor in determining the distribution of sub-bandgap electronic states and the associated electronic function in solid-state dye-sensitized solar cells. Interestingly, the tuning of the sub-bandgap states does not appear to strongly influence the charge transport and recombination in the devices. However, increasing the depth and breadth of the density of sub-bandgap states correlates well with an increase in photocurrent generation, suggesting that a high density of these sub-bandgap states is critical for efficient photo-induced electron transfer and charge separation. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. In Situ Atomic-Scale Observation of Electrochemical Delithiation Induced Structure Evolution of LiCoO2 Cathode in a Working All-Solid-State Battery.

    Science.gov (United States)

    Gong, Yue; Zhang, Jienan; Jiang, Liwei; Shi, Jin-An; Zhang, Qinghua; Yang, Zhenzhong; Zou, Dongli; Wang, Jiangyong; Yu, Xiqian; Xiao, Ruijuan; Hu, Yong-Sheng; Gu, Lin; Li, Hong; Chen, Liquan

    2017-03-29

    We report a method for in situ atomic-scale observation of electrochemical delithiation in a working all-solid-state battery using a state-of-the-art chip based in situ transmission electron microscopy (TEM) holder and focused ion beam milling to prepare an all-solid-state lithium-ion battery sample. A battery consisting of LiCoO2 cathode, LLZO solid state electrolyte and gold anode was constructed, delithiated and observed in an aberration corrected scanning transmission electron microscope at atomic scale. We found that the pristine single crystal LiCoO2 became nanosized polycrystal connected by coherent twin boundaries and antiphase domain boundaries after high voltage delithiation. This is different from liquid electrolyte batteries, where a series of phase transitions take place at LiCoO2 cathode during delithiation. Both grain boundaries become more energy favorable along with extraction of lithium ions through theoretical calculation. We also proposed a lithium migration pathway before and after polycrystallization. This new methodology could stimulate atomic scale in situ scanning/TEM studies of battery materials and provide important mechanistic insight for designing better all-solid-state battery.

  18. Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Leon, H., E-mail: hleon@imre.oc.uh.cu [Instituto de Ciencia y Tecnologia de Materiales, Universidad de La Habana, Zapata e/ Mazon y G. Vedado, 10400 La Habana (Cuba)

    2013-02-15

    The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112{sup Macron }] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: Black-Right-Pointing-Pointer Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. Black-Right-Pointing-Pointer Numerical results are presented for distorted fcc [001] structures. Black-Right-Pointing-Pointer The lowest energy of a system depends on how the tetragonal distortion is achieved. Black-Right-Pointing-Pointer A striped phase with magnetization in the [112{sup Macron }] direction is the

  19. Solid state molecular device based on a rhenium(I) polypyridyl complex immobilized on TiO2 films.

    Science.gov (United States)

    Patrocinio, Antonio Otavio T; Frin, Karina P M; Murakami Iha, Neyde Y

    2013-05-20

    The photochemical and photophysical behaviors of fac-[Re(CO)3(phen)(trans-stpyCOOH)](+) (phen = 1,10-phenanthroline, trans-stpyCOOH = 4-[trans-(pyridin-4-yl-vinyl)]benzoic acid) in acetonitrile solution and adsorbed on a TiO2 film have been investigated. The trans-to-cis photoisomerization at 404 nm irradiation of coordinated stpyCOOH occurs efficiently in fluid solution as shown by quantum yield determined spectrophotometrically (Φ(UV-vis) = 0.37 ± 0.04) and, more accurately, by (1)H NMR (Φ(NMR) = 0.48 ± 0.04), following the photoproduct signals in the distinct region of the reactant. For the first time, the trans-to-cis isomerization is also reported for the complex adsorbed on the TiO2 surface (Φ(UV-vis) = 0.23 ± 0.03). The photoproduct, fac-[Re(CO)3(phen)(cis-stpyCOOH)](+), is emissive in acetonitrile (ϕ = 0.032), but its radiative decay is highly quenched on the oxide surface by electron photoinjection into the semiconductor, leading to an increasing photocurrent as the trans-to-cis isomerization takes place. Therefore, the photoinduced trans-to-cis isomerization of coordinated ligand immobilized on TiO2 films acts as a trigger for the electron injection process. This system exemplifies the use of photoinduced molecular motion to yield electrical current, which can be used as a "proof of concept" for molecular machines/devices.

  20. LABS problem and ground state spin glasses system

    Science.gov (United States)

    Leukhin, A. N.; Bezrodnyi, V. I.; Kozlova, Yu. A.

    2016-12-01

    In our work we demonstrate the new results of an exhaustive search for optimal binary sequences with minimum peak sidelobe (MPS) up to length N=85. The design problem for law autocorrelation binary sequences (LABS) is a notoriously difficult computational problem which is numbered as the problem number 005 in CSPLib. In statistical physics LABS problem can be interrepted as the energy of N iteracting Ising spins. This is a Bernasconi model. Due to this connection to physics we refer a binary sequence as one-dimensional spin lattice. At this assumption optimal binary sequences by merit factor (MF) criteria are the ground-state spin system without disorder which exhibits a glassy regime.

  1. Ground state structures and properties of small hydrogenated silicon clusters

    Indian Academy of Sciences (India)

    R Prasad

    2003-01-01

    We present results for ground state structures and properties of small hydrogenated silicon clusters using the Car–Parrinello molecular dynamics with simulated annealing. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen can form a bridge like Si–H–Si bond connecting two silicon atoms. We find that in the case of a compact and closed silicon cluster hydrogen bonds to the silicon cluster from outside. To understand the structural evolutions and properties of silicon cluster due to hydrogenation, we have studied the cohesive energy and first excited electronic level gap of clusters as a function of hydrogenation. We find that first excited electronic level gap of Si and SiH fluctuates as function of size and this may provide a first principle basis for the short-range potential fluctuations in hydrogenated amorphous silicon. The stability of hydrogenated silicon clusters is also discussed.

  2. Ground-state correlations within a nonperturbative approach

    Science.gov (United States)

    De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, P.

    2017-02-01

    The contribution of the two-phonon configurations to the ground state of 4He and 16O is evaluated nonperturbatively using a Hartree-Fock basis within an equation-of-motion phonon method using a nucleon-nucleon optimized chiral potential. Convergence properties of energies and root-mean-square radii versus the harmonic oscillator frequency and space dimensions are investigated. The comparison with the second-order perturbation theory calculations shows that the higher-order terms have an appreciable repulsive effect and yield too-small binding energies and nuclear radii. It is argued that four-phonon configurations, through their strong coupling to two phonons, may provide most of the attractive contribution necessary for filling the gap between theoretical and experimental quantities. Possible strategies for accomplishing such a challenging task are discussed.

  3. Potential Energy Surfaces of Nitrogen Dioxide for the Ground State

    Institute of Scientific and Technical Information of China (English)

    SHAO Ju-Xiang; ZHU Zheng-He; CHENG Xin-Lu; YANG Xiang-Dong

    2007-01-01

    The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2v, X2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.

  4. Sympathetic cooling of molecular ion motion to the ground state

    CERN Document Server

    Rugango, Rene; Dixon, Thomas H; Gray, John M; Khanyile, Ncamiso; Shu, Gang; Clark, Robert J; Brown, Kenneth R

    2014-01-01

    We demonstrate sympathetic sideband cooling of a $^{40}$CaH$^{+}$ molecular ion co-trapped with a $^{40}$Ca$^{+}$ atomic ion in a linear Paul trap. Both axial modes of the two-ion chain are simultaneously cooled to near the ground state of motion. The center of mass mode is cooled to an average quanta of harmonic motion $\\overline{n}_{\\mathrm{COM}} = 0.13 \\pm 0.03$, corresponding to a temperature of $12.47 \\pm 0.03 ~\\mu$K. The breathing mode is cooled to $\\overline{n}_{\\mathrm{BM}} = 0.05 \\pm 0.02$, corresponding to a temperature of $15.36 \\pm 0.01~\\mu$K.

  5. Ground-state properties of neutron magic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)

    2017-03-15

    A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.

  6. Ground States and Excited States in a Tunable Graphene Quantum Dot

    Institute of Scientific and Technical Information of China (English)

    WANG Lin-Jun; CAO Gang; TU Tao; LI Hai-Ou; ZHOU Cheng; HAO Xiao-Jie; GUO Guang-Can; GUO Guo-Ping

    2011-01-01

    We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system. We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams. The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.%@@ We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system.We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams.The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.

  7. Photophysics of trioxatriangulenium ion. Electrophilic reactivity in the ground state and excited singlet state

    DEFF Research Database (Denmark)

    Reynisson, J.; Wilbrandt, R.; Brinck, V.

    2002-01-01

    of the long wavelength absorption band. A strong fluorescence is observed at 520 nm (tau(n) = 14.6 ns, phi(n) = 0.12 in deaerated acetonitrile). The fluorescence is quenched by 10 aromatic electron donors predominantly via a dynamic charge transfer mechanism, but ground state complexation is shown...

  8. Synthesis and characterisation of composite based biohydroxyapatite bovine bone mandible waste (BHAp) doped with 10 wt % amorphous SiO2 from rice husk by solid state reaction

    Science.gov (United States)

    Asmi, Dwi; Sulaiman, Ahmad; Oktavia, Irene Lucky; Badaruddin, Muhammad; Zulfia, Anne

    2016-04-01

    Effect of 10 wt% amorphous SiO2 from rice husk addition on the microstructures of biohydroxyapatite (BHAp) obtained from bovine bone was synthesized by solid state reaction. In this study, biohydroxyapatite powder was obtained from bovine bone mandible waste heat treated at 800 °C for 5 h and amorphous SiO2 powder was extracted from citric acid leaching of rice husk followed by combustion at 700°C for 5 h. The composite powder then mixed and sintered at 1200 °C for 3 h. X-ray diffraction (XRD), Fourier transformed infrared (FTIR) spectroscopy and Scanning electron microscopy (SEM) techniques are utilized to characterize the phase relations, functional group present and morphology of the sample. The study has revealed that the processing procedures played an important role in microstructural development of BHAp-10 wt% SiO2 composite. The XRD study of the raw material revealed that the primary phase material in the heat treated of bovine bone mandible waste is hydroxyapatite and in the combustion of rice husk is amorphous SiO2. However, in the composite the hydroxyapatite, β-tricalcium phosphate, and calcium phosphate silicate were observed. The FTIR result show that the hydroxyl stretching band in the composite decrease compared with those of hydroxyapatite spectra and the evolution of morphology was occurred in the composite.

  9. Dispersion state of CuO on CeO2——An incorporation model for the interaction between metal oxide and oxide support

    Institute of Scientific and Technical Information of China (English)

    董林; 金永漱; 陈懿

    1997-01-01

    XRD and XPS are used to study the dispersion state of CuO on ceria surface.The dispersion capacity values of CuO measured by the two methods are consistent,which are of 1.20 mmol CuO/100 m CeO2.In addition,the results reveal that highly dispersed Cu2 + ions are formed at low CuO loadings and that increasing the CuO content to a value higher than its dispersion capacity produces crystalline CuO after the surface vacant sites on CeO2 are filled.The atomic composition of the outermost layer of the CuO/CeO2 samples has been probed by using static secondary ion mass spectroscopy (SSIMS),and the ratios of Cu/Ce are found to be 0.93 and 0.46 for the 1.22 and 0 61 mmol CuO/CeO2 samples respectively.Temperature-programmed reduction (TPR) profile with two reduction peaks at 156 and 16513 suggests that the reduction of highly dispersed Cu2+ ions consists of two steps and is easier than that of CuO crystallites,in which the TPR profile has only one reduction peak at about 249℃.The above experimental results are in

  10. Solid-state NMR and EPR analysis of carbon-doped titanium dioxide photocatalysts (TiO(2-)(x)C(x)).

    Science.gov (United States)

    Reyes-Garcia, Enrique A; Sun, Yanping; Reyes-Gil, Karla R; Raftery, Daniel

    2009-04-01

    Carbon-doped TiO(2) have received attention recently because of their potential for environmental photocatalysis and solar hydrogen conversion applications. Three different carbon-doped TiO(2) nanoparticle materials were synthesized via sol-gel and hydrothermal procedures, and analyzed by (13)C solid-state nuclear magnetic resonance (SSNMR) and other methods to characterize the environment of the doping species. UV/vis spectra and powder X-ray diffraction (XRD) patterns showed that the synthesized materials absorbed visible light and their crystal structures corresponded to anatase. (13)C SSNMR analyses of TiO(2-)(x)C(x) displayed signals corresponding to carbonate-type or sp(2)-type carbon species. Variable contact CP-MAS and dipolar dephasing analyses gave evidence for the presence and proximity of H atoms near these carbonate species. Electron paramagnetic resonance (EPR) spectroscopy showed that the thermally oxidized TiO(2-)(x)C(x) displayed a complex mixture of point defects, electron and hole trapping centers, all attributable to the incorporation of carbon, while the XPS data ruled out the presence of carbide species.

  11. In situ study of the solid-state formation of U(1-x)Am(x)O(2±δ) solid solution.

    Science.gov (United States)

    Lebreton, Florent; Belin, Renaud C; Prieur, Damien; Delahaye, Thibaud; Blanchart, Philippe

    2012-09-03

    In order to reduce the nuclear waste inventory and radiotoxicity, U(1-x)Am(x)O(2±δ) materials are promising fuels for heterogeneous transmutation. In this context, they are generally fabricated from UO(2+δ) and AmO(2-δ) dioxide powders. In the subsequent solid solution, americium is assumed to be trivalent whereas uranium exhibits a mixed-valence (+IV/+V) state. However, no formation mechanisms were ever evidenced and, more particularly, it was not possible to know whether the reduction of Am(IV) to Am(III) occurs before the solid-solution formation, or only once it is established. In this study, we used high-temperature X-ray diffraction on a UO(2±δ)/AmO(2-δ) (15 mol %) mixture to observe in situ the formation of the U(1-x)Am(x)O(2±δ) solid solution. We show that UO(2+δ) is, at relatively low temperature (solid solution starts forming at 1740 K. The UO(2) fluorite phase vanishes after 4 h at 1970 K, indicating that the formation of the solid solution is completed, which proves that this solid solution is formed after the complete reduction of Am(IV) to Am(III).

  12. Correlation between bonding geometry and band gap states at organic-inorganic interfaces: catechol on rutile TiO2(110).

    Science.gov (United States)

    Li, Shao-Chun; Wang, Jian-guo; Jacobson, Peter; Gong, X-Q; Selloni, Annabella; Diebold, Ulrike

    2009-01-28

    Adsorbate-induced band gap states in semiconductors are of particular interest due to the potential of increased light absorption and photoreactivity. A combined theoretical and experimental (STM, photoemission) study of the molecular-scale factors involved in the formation of gap states in TiO(2) is presented. Using the organic catechol on rutile TiO(2)(110) as a model system, it is found that the bonding geometry strongly affects the molecular electronic structure. At saturation catechol forms an ordered 4 x 1 overlayer. This structure is attributed to catechol adsorbed on rows of surface Ti atoms with the molecular plane tilted from the surface normal in an alternating fashion. In the computed lowest-energy structure, one of the two terminal OH groups at each catechol dissociates and the O binds to a surface Ti atom in a monodentate configuration, whereas the other OH group forms an H-bond to the next catechol neighbor. Through proton exchange with the surface, this structure can easily transform into one where both OH groups dissociate and the catechol is bound to two surface Ti in a bidentate configuration. Only bidendate catechol introduces states in the band gap of TiO(2).

  13. Linear energy relationships in ground state proton transfer and excited state proton-coupled electron transfer.

    Science.gov (United States)

    Gamiz-Hernandez, Ana P; Magomedov, Artiom; Hummer, Gerhard; Kaila, Ville R I

    2015-02-12

    Proton-coupled electron transfer (PCET) processes are elementary chemical reactions involved in a broad range of radical and redox reactions. Elucidating fundamental PCET reaction mechanisms are thus of central importance for chemical and biochemical research. Here we use quantum chemical density functional theory (DFT), time-dependent density functional theory (TDDFT), and the algebraic diagrammatic-construction through second-order (ADC(2)) to study the mechanism, thermodynamic driving force effects, and reaction barriers of both ground state proton transfer (pT) and photoinduced proton-coupled electron transfer (PCET) between nitrosylated phenyl-phenol compounds and hydrogen-bonded t-butylamine as an external base. We show that the obtained reaction barriers for the ground state pT reactions depend linearly on the thermodynamic driving force, with a Brønsted slope of 1 or 0. Photoexcitation leads to a PCET reaction, for which we find that the excited state reaction barrier depends on the thermodynamic driving force with a Brønsted slope of 1/2. To support the mechanistic picture arising from the static potential energy surfaces, we perform additional molecular dynamics simulations on the excited state energy surface, in which we observe a spontaneous PCET between the donor and the acceptor groups. Our findings suggest that a Brønsted analysis may distinguish the ground state pT and excited state PCET processes.

  14. Final state distributions of methyl radical desorption from ketone photooxidation on TiO2(110).

    Science.gov (United States)

    Wilson, Daniel P; Sporleder, David; White, Michael G

    2012-10-21

    In this work, we report on product energy distributions for methyl radicals produced by UV photooxidation of a set of structurally related carbonyl molecules, R(CO)CH(3) (R = H, CH(3), C(2)H(5), C(6)H(5)), adsorbed on a TiO(2)(110) surface. Specifically, laser pump-probe techniques were used to measure the translational energy distributions of methyl radicals resulting from α-carbon bond cleavage induced by photoexcited charge carriers at the TiO(2) surface. Photoreaction requires the presence of co-adsorbed oxygen and/or background oxygen during UV laser (pump) exposure, which is consistent with the formation of a photoactive oxygen complex, i.e., η(2)-bonded diolate species (R(COO)CH(3)). The methyl translational energy distributions were found to be bimodal for all molecules studied, with "slow" and "fast" dissociation channels. The "fast" methyl channel is attributed to prompt fragmentation of the diolate species following charge transfer at the TiO(2) surface. The average translational energies of the "fast" methyl channels are found to vary with R-substituent and correlate with the mass of the remaining surface fragments, RCO(x) (x =1 or 2). By comparison, the average energies of the "slow" methyl channels do not show any obvious correlation with R-substituent. The apparent correlation of the "fast" methyl translation energies with surface fragment mass is consistent with a simple two-body fragmentation event isolated on the diolate molecule with little coupling to the surface. These results also suggest that the total available energy for methyl fragmentation does not vary significantly with changes in R-substituent and is representative of exit barriers leading to "fast" methyl fragments.

  15. Selective microwave sensors exploiting the interaction of analytes with trap states in TiO2 nanotube arrays

    Science.gov (United States)

    Zarifi, M. H.; Farsinezhad, S.; Abdolrazzaghi, M.; Daneshmand, M.; Shankar, K.

    2016-03-01

    Sensing of molecular analytes by probing the effects of their interaction with microwaves is emerging as a cheap, compact, label-free and highly sensitive detection and quantification technique. Microstrip ring-type resonators are particularly favored for this purpose due to their planar sensing geometry, electromagnetic field enhancements in the coupling gap and compatibility with established printed circuit board manufacturing. However, the lack of selectivity in what is essentially a permittivity-sensing method is an impediment to wider adoption and implementation of this sensing platform. By placing a polycrystalline anatase-phase TiO2 nanotube membrane in the coupling gap of a microwave resonator, we engineer selectivity for the detection and differentiation of methanol, ethanol and 2-propanol. The scavenging of reactive trapped holes by aliphatic alcohols adsorbed on TiO2 is responsible for the alcohol-specific detection while the different short chain alcohols are distinguished on the basis of differences in their microwave response. Electrodeless microwave sensors which allow spectral and time-dependent monitoring of the resonance frequency and quality factor provide a wealth of information in comparison with electrode-based resistive sensors for the detection of volatile organic compounds. A high dynamic range (400 ppm-10 000 ppm) is demonstrated for methanol detection.Sensing of molecular analytes by probing the effects of their interaction with microwaves is emerging as a cheap, compact, label-free and highly sensitive detection and quantification technique. Microstrip ring-type resonators are particularly favored for this purpose due to their planar sensing geometry, electromagnetic field enhancements in the coupling gap and compatibility with established printed circuit board manufacturing. However, the lack of selectivity in what is essentially a permittivity-sensing method is an impediment to wider adoption and implementation of this sensing platform

  16. State estimators for tracking sharply-maneuvering ground targets

    Science.gov (United States)

    Visina, Radu S.; Bar-Shalom, Yaakov; Willett, Peter

    2017-05-01

    This paper presents an algorithm, based on the Interacting Multiple Model Estimator, that can be used to track the state of kinematic point targets, moving in two dimensions, that are capable of making sharp heading maneuvers over short periods of time, such as certain ground vehicles moving in an open field. The targets are capable of up to 60 °/s turn rates, while polar measurements are received at 1 Hz. We introduce the Non-Zero Mean, White Noise Turn-Rate IMM (IMM-WNTR) that consists of 3 modes based on a White Noise Turn Rate (WNTR) kinematic model that contains additive, white, Gaussian turn rate process noises. Two of the modes are considered maneuvering modes, and they have opposite (left/right), non-zero mean turn rate input noise. The need for non-zero mean turn rate process noise is explained, and Monte Carlo simulations compare this novel design to the traditional (single-mode) White Noise Acceleration Kalman Filter (WNA KF) and the two-mode White Noise Acceleration/Nearly-Coordinated Turn Rate IMM (IMM-CT). Results show that the IMM-WNTR filter achieves better accuracy and real-time consistency between expected error and actual error as compared to the (single-mode) WNA KF and the IMM-CT in all simulated scenarios, making it a very accurate state estimator for targets with sharp coordinated turn capability in 2D.

  17. Zero-Point Fluctuations in the Nuclear Born-Oppenheimer Ground State

    Science.gov (United States)

    Zettili, Nouredine

    The small-amplitude oscillations of rigid nuclei around the equilibrium state are described by means of the nuclear Born-Oppenheimer (NBO) method. In this limit, the method is shown to give back the random phase approximation (RPA) equations of motion. The contribution of the zero-point fluctuations to the ground state are examined, and the NBO ground state energy derived is shown to be identical to the RPA ground state energy.

  18. Layer-by-Layer Formation of Block-Copolymer-Derived TiO2 for Solid-State Dye-Sensitized Solar Cells

    KAUST Repository

    Guldin, Stefan

    2011-12-15

    Morphology control on the 10 nm length scale in mesoporous TiO 2 films is crucial for the manufacture of high-performance dye-sensitized solar cells. While the combination of block-copolymer self-assembly with sol-gel chemistry yields good results for very thin films, the shrinkage during the film manufacture typically prevents the build-up of sufficiently thick layers to enable optimum solar cell operation. Here, a study on the temporal evolution of block-copolymer-directed mesoporous TiO 2 films during annealing and calcination is presented. The in-situ investigation of the shrinkage process enables the establishment of a simple and fast protocol for the fabrication of thicker films. When used as photoanodes in solid-state dye-sensitized solar cells, the mesoporous networks exhibit significantly enhanced transport and collection rates compared to the state-of-the-art nanoparticle-based devices. As a consequence of the increased film thickness, power conversion efficiencies above 4% are reached. Fabrication of sufficiently thick mesoporous TiO 2 photoelectrodes with morphology control on the 10 nm length scale is essential for solid-state dye-sensitized solar cells (ss-DSC). This study of the temporal evolution of block-copolymer-directed mesoporous TiO 2 films during annealing and calcination enables the build-up of sufficiently thick films for high-performance ssDSC devices. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Solid state reaction of the Fe2 O3-TiO2 system in argon%氩气下Fe2 O3--TiO2体系的固相反应

    Institute of Scientific and Technical Information of China (English)

    任中山; 胡晓军; 薛向欣; 周国治

    2014-01-01

    在氩气气氛下,采用扩散偶法研究了1323~1473 K下的Fe2 O3-TiO2体系的固相反应.使用电子探针对扩散偶的微观形貌进行观察,并对Fe、Ti离子的扩散摩尔分数曲线进行定量分析.动力学分析表明,氩气下体系的固相反应受铁、钛和氧离子的扩散控制.用Boltzmann-Matano法计算了体系的互扩散系数,其数量级在10-13~10-10 cm2·s-1范围内,并随着温度和Ti离子摩尔分数的增大而升高.氩气气氛下体系的扩散活化能约为356.06 kJ·mol-1,远比空气下的大,表明外界气氛中氧分压对体系的反应机理有重要影响.%ABSTRACT The diffusion couple method was used to study the solid-state reaction of the Fe2 O3-TiO2 system in the temperature range of 1323 K to 1473 K in argon. The microstructure of the diffusion couple and the diffusion concentration profiles of Fe and Ti were determined by electron probe microanalysis ( EPMA) . According to kinetic analysis, this solid-state reaction is controlled by the diffu-sion of Fe, Ti and O ions. The inter-diffusion coefficient, which increases with the increasing temperature and concentration of Ti ions, was calculated by the Boltzmann-Matano method, and its order of magnitude is in the range of 10 -13 to 10 -10 cm2·s-1 . The diffusion activation energy ( about 356.06 kJ·mol-1 ) of the system in argon is much bigger than that in air, which indicates that the partial pres-sure of oxygen in atmosphere has important effect on the reaction mechanism of the system.

  20. Quasi-solid-state dye-sensitized solar cells based on TiO2/NiO core-shell nanocomposites.

    Science.gov (United States)

    Mekprasart, Wanichaya; Noonuruk, Russameeruk; Jarernboon, Wirat; Pecharapa, Wisanu

    2011-07-01

    The core-shell nanocomposites of titanium dioxide (TiO2) and nickel oxide (NiO) used as modified photoelectrode materials in a quasi-solid-state dye-sensitized solar cell (quasi-DSSC) were synthesized using TiO2 P-25 and a nickel acetate precursor, via ball milling. The as-obtained intermediate products were annealed at 350, 450, and 550 degrees C. The structural properties of the NiO/TiO2 nanocomposites were well characterized via X-ray diffraction, field emission scanning electron microscopy, and transmission electron microscopy. The results imply that NiO-shell-coated TiO2 nanoparticles can be obtained with the assistance of sufficient thermal energy in the system. The crystallite size of the composite increased as the annealing temperature increased. Among all the prepared conditions, the composite with 0.1 wt% NiO exhibited the best performance, with an optimized solar-energy conversion efficiency of 2.29% and with a short-circuit current density of 7.21 mA/cm2. The significant enhancement of the device's current density may be associated with the charge recombination suppression by the NiO shell, which acted as a potential barrier in the composite. The decrease in the recombination of the photo-injected electrons, and the increase in the number of electrons tunneling through the NiO layer at the interface, may have resulted from the presence of a NiO layer on the TiO2 nanoparticles.

  1. Near InfraRed Imaging Spectrograph (NIRIS) for ground-based mesospheric OH(6-2) and O2(0-1) intensity and temperature measurements

    Indian Academy of Sciences (India)

    Ravindra P Singh; Duggirala Pallamraju

    2017-08-01

    This paper describes the development of a new Near InfraRed Imaging Spectrograph (NIRIS) which is capable of simultaneous measurements of OH(6-2) Meinel and O2(0-1) atmospheric band nightglow emission intensities. In this spectrographic technique, rotational line ratios are obtained to derive temperatures corresponding to the emission altitudes of 87 and 94 km. NIRIS has been commissioned for continuous operation from optical aeronomy observatory, Gurushikhar, Mount Abu (24.6∘N, 72.8∘E) since January 2013. NIRIS uses a diffraction grating of 1200 lines mm−1 and 1024×1024 pixels thermoelectrically cooled CCD camera and has a large field-of-view (FOV) of 80∘ along the slit orientation. The data analysis methodology adopted for the derivation of mesospheric temperatures is also described in detail. The observed NIRIS temperatures show good correspondence with satellite (SABER) derived temperatures and exhibit both tidal and gravity waves (GW) like features. From the time taken for phase propagation in the emission intensities between these two altitudes, vertical phase speed of gravity waves, $c_{z}$, is calculated and along with the coherent GW time period ‘$\\tau$’, the vertical wavelength, $\\lambda _{z}$, is obtained. Using large FOV observations from NIRIS, the meridional wavelengths, $\\lambda _{y}$, are also calculated. We have used one year of data to study the possible cause(s) for the occurrences of mesospheric temperature inversions (MTIs). From the statistics obtained for 234 nights, it appears that in situ chemical heating is mainly responsible for the observed MTIs than the vertical propagation of the waves. Thus, this paper describes a novel near infrared imaging spectrograph, its working principle, data analysis method for deriving OH and O2 emission intensities and the corresponding rotational temperatures at these altitudes, derivation of gravity wave parameters ($\\tau$, $c_{z}$, $\\lambda _{z}$, and $\\lambda _{y}$), and results on the

  2. Near InfraRed Imaging Spectrograph (NIRIS) for ground-based mesospheric OH(6-2) and O2(0-1) intensity and temperature measurements

    Science.gov (United States)

    Singh, Ravindra P.; Pallamraju, Duggirala

    2017-08-01

    This paper describes the development of a new Near InfraRed Imaging Spectrograph (NIRIS) which is capable of simultaneous measurements of OH(6-2) Meinel and O2(0-1) atmospheric band nightglow emission intensities. In this spectrographic technique, rotational line ratios are obtained to derive temperatures corresponding to the emission altitudes of 87 and 94 km. NIRIS has been commissioned for continuous operation from optical aeronomy observatory, Gurushikhar, Mount Abu (24.6°N, 72.8°E) since January 2013. NIRIS uses a diffraction grating of 1200 lines mm^{-1} and 1024× 1024 pixels thermoelectrically cooled CCD camera and has a large field-of-view (FOV) of 80° along the slit orientation. The data analysis methodology adopted for the derivation of mesospheric temperatures is also described in detail. The observed NIRIS temperatures show good correspondence with satellite (SABER) derived temperatures and exhibit both tidal and gravity waves (GW) like features. From the time taken for phase propagation in the emission intensities between these two altitudes, vertical phase speed of gravity waves, cz, is calculated and along with the coherent GW time period `τ ', the vertical wavelength, λ z, is obtained. Using large FOV observations from NIRIS, the meridional wavelengths, λ y, are also calculated. We have used one year of data to study the possible cause(s) for the occurrences of mesospheric temperature inversions (MTIs). From the statistics obtained for 234 nights, it appears that in situ chemical heating is mainly responsible for the observed MTIs than the vertical propagation of the waves. Thus, this paper describes a novel near infrared imaging spectrograph, its working principle, data analysis method for deriving OH and O2 emission intensities and the corresponding rotational temperatures at these altitudes, derivation of gravity wave parameters (τ , cz, λ z, and λ y), and results on the statistical study of MTIs that exist in the earth's mesospheric

  3. Influence of Mn valence state and characteristic of TiO2 on the performance of Mn-Ti catalysts in ozone decomposition.

    Science.gov (United States)

    Kwon, Dong Wook; Kim, Geo Jong; Won, Jong Min; Hong, Sung Chang

    2017-01-16

    The effects of physicochemical properties of Mn-Ti catalysts on O3 conversion were examined. The catalysts were prepared by a wet impregnation method that gave manganese supported on various commercial sources of TiO2. The properties of the catalysts were studied using physicochemical techniques, including Brunauer-Emmett-Teller (BET) surface area analysis, X-ray diffraction (XRD), H2 temperature-programmed reduction (H2-TPR), X-ray photoelectron spectroscopy (XPS), and thermal gravimetric analysis (TGA). The O3 decomposition tests of Mn-Ti catalysts with various manganese loadings revealed that the 10 wt% manganese catalyst exhibited optimal, excellent activity. The O3 conversion and Mn valence state of the Mn-Ti catalysts were different, depending on the structure of the TiO2 source. Increasing the O/Ti surface atomic ratio in TiO2 increased the Mn(3+) ratio. The Mn(3+) ratio directly affected the O3 decomposition activity of the Mn-Ti catalyst. When the Mn(3+) ratio was the largest, the catalyst showed the highest activity in O3 decomposition. The valence state of Mn exposed to the surface was a critical factor in O3 decomposition by Mn-Ti catalysts.

  4. MgO-hybridized TiO2 interfacial layers assisting efficiency enhancement of solid-state dye-sensitized solar cells

    Science.gov (United States)

    Sakai, Nobuya; Ikegami, Masashi; Miyasaka, Tsutomu

    2014-02-01

    Interfacial modification of a thin TiO2 compact layer (T-CL) by hybridization with MgO enhanced the quantum conversion efficiency of solid-state dye-sensitized solar cells (ssDSSCs) comprising a multilayer structure of transparent electrode/T-CL/dye-sensitized mesoporous TiO2/hole conductor/metal counter electrode. The Mg(CH3COO)2 treatment was employed to introduce a MgO-TiO2 CL (T/M-CL), which enhanced the physical connection and conduction between the CL and mesoporous semiconductor layer as a consecutive interface, owing to the dehydration reaction of Mg(CH3COO)2. The photocurrent density of ssDSSC was increased 33% by the T/M-CL compared with the T-CL, using an equivalent amount of adsorbed dye. The ssDSSC with the T/M-CL yielded the highest efficiency of 4.02% under irradiation at 100 mW cm-2. The electrical impedance spectroscopy showed that the charge-transfer resistance (Rct) of the photoelectrode with T/M-CL was reduced by 300 Ω from the reference non-treated T-CL electrode. Characterized by the intrinsically low Rct of the compact layer, the T/M-CL is capable of improving the photovoltaic performance of solid-state sensitized mesoscopic solar cells.

  5. Ground-state splitting of ultrashallow thermal donors with negative central-cell corrections in silicon

    Science.gov (United States)

    Hara, Akito; Awano, Teruyoshi

    2017-06-01

    Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.

  6. The origin of magnetism in transition metal-doped ZrO2 thin films: Experiment and theory

    KAUST Repository

    Hong, Nguyenhoa

    2013-10-04

    We have investigated the magnetic properties of Fe/Co/Ni-doped ZrO 2 laser ablated thin films in comparison with the known results of Mn-doped ZrO2, which is thought to be a promising material for spintronics applications. It is found that doping with a transition metal can induce room temperature ferromagnetism in \\'fake\\' diamond. Theoretical analysis based on density functional theory confirms the experimental measurements, by revealing that the magnetic moments of Mn- and Ni-doped ZrO2 thin films are much larger than that of Fe- or Co-doped ZrO2 thin films. Most importantly, our calculations confirm that Mn- and Ni-doped ZrO2 show a ferromagnetic ground state in comparison to Co- and Fe-doped ZrO 2, which favor an antiferromagnetic ground state. © 2013 IOP Publishing Ltd.

  7. Ground-state properties of neutron-rich Mg isotopes

    CERN Document Server

    Watanabe, Shin; Shimada, Mitsuhiro; Tagami, Shingo; Kimura, Masaaki; Takechi, Maya; Fukuda, Mitsunori; Nishimura, Daiki; Suzuki, Takeshi; Matsumoto, Takuma; Shimizu, Yoshifumi R; Yahiro, Masanobu

    2014-01-01

    We analyze recently-measured total reaction cross sections for 24-38Mg isotopes incident on 12C targets at 240 MeV/nucleon by using the folding model and antisymmetrized molecular dynamics(AMD). The folding model well reproduces the measured reaction cross sections, when the projectile densities are evaluated by the deformed Woods-Saxon (def-WS) model with AMD deformation. Matter radii of 24-38Mg are then deduced from the measured reaction cross sections by ?ne-tuning the parameters of the def-WS model. The deduced matter radii are largely enhanced by nuclear deformation. Fully-microscopic AMD calculations with no free parameter well reproduce the deduced matter radii for 24-36Mg, but still considerably underestimate them for 37,38Mg. The large matter radii suggest that 37,38Mg are candidates for deformed halo nucleus. AMD also reproduces other existing measured ground-state properties (spin-parity, total binding energy, and one-neutron separation energy) of Mg isotopes. Neutron-number (N) dependence of defor...

  8. Local reversibility and entanglement structure of many-body ground states

    CERN Document Server

    Kuwahara, Tomotaka; Amico, Luigi; Vedral, Vlatko

    2015-01-01

    The low-temperature physics of quantum many-body systems is largely governed by the structure of their ground states. Minimizing the energy of local interactions, ground states often reflect strong properties of locality such as the area law for entanglement entropy and the exponential decay of correlations between spatially separated observables. In this letter we present a novel characterization of locality in quantum states, which we call `local reversibility'. It characterizes the type of operations that are needed to reverse the action of a general disturbance on the state. We prove that unique ground states of gapped local Hamiltonian are locally reversible. This way, we identify new fundamental features of many-body ground states, which cannot be derived from the aforementioned properties. We use local reversibility to distinguish between states enjoying microscopic and macroscopic quantum phenomena. To demonstrate the potential of our approach, we prove specific properties of ground states, which are ...

  9. The Reactivity and Structure of Size Selected VxO y Clusters on a TiO2 (110)-(1 X 1) Surface of Variable Oxidation State

    Science.gov (United States)

    Neilson, Hunter L.

    The Reactivity and Structure of Size Selected VxOy Clusters on a TiO2 (110) Surface of Variable Oxidation State by Hunter L Neilson The selective oxidative dehydrogenation of methanol by vanadium oxide/TiO2 model systems has received a great deal of interest in the surface science community. Previous studies using temperature programmed desorption and reaction (TPD/R) to probe the oxidation of methanol to formaldehyde by vanadia/TiO2 model catalysts have shown that the activity of these systems vary considerably based on the way in which the model system is prepared with formaldehyde desorption temperatures observed anywhere from room temperature to 660 K. The principle reason for this variation is that the preparation of sub-monolayer films of vanadia on TiO2 produces clusters with a multitude of VxOy structures and a mixture of vanadium oxidation states. As a result the stoichiometry of the active vanadium oxide catalyst as well as the oxidation state of vanadium in the active catalyst remain unknown. To better understand this system, our group has probed the reactivity and structure of size-selected Vx, VOy and VxOy clusters on a reduced TiO2 (110) support in ultra-high vacuum (UHV) via TPD/R and scanning tunneling microscopy (STM). Ex situ preparation of these clusters in the gas phase prior to deposition has allowed us to systematically vary the stoichiometry of the vanadia clusters; a layer of control not available via the usual routes to vanadium oxide. The most active catalysts are shown to have (VO3)n stoichiometry in agreement with the theoretical models of the Metiu group. We have shown that both the activity and selectivity of V2O6 and V3O9 cluster catalysts depend sensitively on the oxidation state of the TiO2 (110) support. For example, V2O6 on a reduced surface is selective for the oxidation of methanol to formaldehyde while the selectivity shifts to favor methyl formate as the surface becomes increasingly oxidized. STM studies show that the

  10. Ground state properties of a Bose-Einstein condensate confined in an anharmonic external potential

    Institute of Scientific and Technical Information of China (English)

    Wang Deng-Long; Yan Xiao-Hong; Tang Yi

    2004-01-01

    In light of the interference experiment of Bose-Einstein condensates, we present an anharmonic external potential model to study ground state properties of Bose-Einstein condensates. The ground state energy and the chemical potential have been analytically obtained, which are lower than those in harmonic trap. Additionally, it is found that the anharmonic strength of the external potential has an important effect on density and velocity distributions of the ground state for the Thomas-Fermi model.

  11. Upper Bounds on the Degeneracy of the Ground State in Quantum Field Models

    Directory of Open Access Journals (Sweden)

    Asao Arai

    2016-01-01

    Full Text Available Axiomatic abstract formulations are presented to derive upper bounds on the degeneracy of the ground state in quantum field models including massless ones. In particular, given is a sufficient condition under which the degeneracy of the ground state of the perturbed Hamiltonian is less than or equal to the degeneracy of the ground state of the unperturbed one. Applications of the abstract theory to models in quantum field theory are outlined.

  12. Exact many-electron ground states on diamond and triangle Hubbard chains

    OpenAIRE

    2008-01-01

    We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron ground state of this Hamiltonian, and (iii) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fu...

  13. High-Performance and Stable Gel-State Dye-Sensitized Solar Cells Using Anodic TiO2 Nanotube Arrays and Polymer-Based Gel Electrolytes.

    Science.gov (United States)

    Seidalilir, Zahra; Malekfar, Rasoul; Wu, Hui-Ping; Shiu, Jia-Wei; Diau, Eric Wei-Guang

    2015-06-17

    Highly ordered and vertically oriented TiO2 nanotube (NT) arrays were synthesized with potentiostatic anodization of Ti foil and applied to fabricate gel-state dye-sensitized solar cells (DSSCs). The open structure of the TiO2 NT facilitates the infiltration of the gel-state electrolyte; their one-dimensional structural feature provides effective charge transport. TiO2 NTs of length L=15-35 μm were produced on anodization for periods of t=5-15 h at a constant voltage of 60 V, and sensitized with N719 for photovoltaic characterization. A commercially available copolymer, poly(methyl methacrylate-co-ethyl acrylate) (PMMA-EA), served as a gelling agent to prepare a polymer-gel electrolyte (PGE) for DSSC applications. The PGE as prepared exhibited a maximum conductivity of 4.58 mS cm(-1) with PMMA-EA (7 wt %). The phase transition temperature (Tp) of the PGE containing PMMA-EA at varied concentrations was determined on the basis of the viscosities measured at varied temperatures. Tp increased with increasing concentration of PMMA-EA. An NT-DSSC with L=30 μm assembled using a PGE containing PMMA-EA (7 wt %) exhibited an overall power conversion efficiency (PCE) of 6.9%, which is comparable with that of a corresponding liquid-type device, PCE=7.1%. Moreover, the gel-state NT-DSSC exhibited excellent thermal and light-soaking enduring stability: the best device retained ∼90% of its initial efficiency after 1000 h under 1 sun of illumination at 50 °C, whereas its liquid-state counterpart decayed appreciably after light soaking for 500 h.

  14. The effect of precursors salts on surface state of Pd/Al2O3 and Pd/CeO2/Al2O3 catalysts

    Directory of Open Access Journals (Sweden)

    André L. Guimarães

    2004-12-01

    Full Text Available The influence of the precursors on the promoting effect of ceria on Pd/Al2O3 catalyst, when ceria is coated over alumina was studied. The reaction of propane oxidation proceeded under different feed conditions and the surface active sites were characterized by X-ray photoelectron spectroscopy (XPS and in situ diffuse reflectance spectroscopy (DRS. XPS and DRS results show that PdO/Pd0 interface are the active sites independent of the precursor, while the catalysts containing CeO2 showed formation of palladium species in the highest oxidation state, probably PdO2 (338 eV after the oxidation of propane. Besides, the O/Al and O/Ce ratios evidenced the increase of oxygen storage in the presence of CeO2. In addition, the precursor acetylacetonate favors the oxygen storage in the lattice.Estudo da influência dos precursores sobre os catalisadores de Pd/Al2O3 promovidos com céria ancorado sobre a alumina. A oxidação do propano foi feita sob diferentes condições de alimentação sendo caracterizados os sítios superficiais por Espectroscopia Fotoeletrônica de raios X (XPS e por Refletância Difusa em ''situ''. Resultados de XPS e DRS mostraram a formação de interfaces de PdO/Pd0 como sendo os sítios ativos, independentes do precursor utilizado na preparação, enquanto que os catalisadores contendo CeO2 mostraram a formação de espécies de paládio com estado de oxidação mais altos, provavelmente PdO2 (338 eV após a oxidação do propano. Além disso, as razões O/Al e O/Ce evidenciaram um aumento de oxigênio armazenado na presença de CeO2. O precursor acetilacetonato favoreceu o armazenamento de oxigênio na rede.

  15. Hydrophilic property of SiO2-TiO2 overlayer films and TiO2/SiO2 mixing films

    Institute of Scientific and Technical Information of China (English)

    关凯书; 徐宏; 吕宝君

    2004-01-01

    The photo-induced hydrophilicity of SiO2 overlayer on TiO2 films prepared by sol-gel method was investigated by means of soak angle measurement, XPS, UV-VIS and FTIR spectra. The results show that, compared with the TiO2 film without SiO2 overlayer, when the TiO2 film is thoroughly covered by SiO2 overlayer, the hydrophilicity and the sustained effect are enhanced. It is found that the significant growth of the OH group occurs in the surface of SiO2 overlayer. The different mechanism of enhanced hydrophilicity between SiO2 overlayer on TiO2 films and TiO2/SiO2 mixing films was analyzed. The result suggests that the photo-generated electrons created in the interface between TiO2 and SiO2 tend to reduce the Ti(Ⅳ) cation to the Ti(Ⅲ) state, and the photogenerated holes transmit through the SiO2 layer to uppermost surface efficiently. Once the holes go up to the surface, they tend to make the surface hydrophilic. The stable hydrophilicity of SiO2 overlayer which adsorbs more stable OH groups, enhances the sustained effect, i.e. the super-hydrophilic state can be maintained for a long time in dark place.

  16. Lower bounds for the ground-state degeneracies of frustrated systems on fractal lattices

    Science.gov (United States)

    Curado; Nobre

    2000-12-01

    The total number of ground states for nearest-neighbor-interaction Ising systems with frustrations, defined on hierarchical lattices, is investigated. A simple method is presented, which allows one to factorize the ground-state degeneracy, at a given hierarchy level n, in terms of contributions due to all hierarchy levels. Such a method may yield the exact ground-state degeneracy of uniformly frustrated systems, whereas it works as an approximation for randomly frustrated models. In the latter cases, it is demonstrated that such an approximation yields lower-bound estimates for the ground-state degeneracies.

  17. Ground-State Analysis for an Exactly Solvable Coupled-Spin Hamiltonian

    Directory of Open Access Journals (Sweden)

    Eduardo Mattei

    2013-11-01

    Full Text Available We introduce a Hamiltonian for two interacting su(2 spins. We use a mean-field analysis and exact Bethe ansatz results to investigate the ground-state properties of the system in the classical limit, defined as the limit of infinite spin (or highest weight. Complementary insights are provided through investigation of the energy gap, ground-state fidelity, and ground-state entanglement, which are numerically computed for particular parameter values. Despite the simplicity of the model, a rich array of ground-state features are uncovered. Finally, we discuss how this model may be seen as an analogue of the exactly solvable p+ip pairing Hamiltonian.

  18. Ground state solutions for asymptotically periodic Schrodinger equations with critical growth

    Directory of Open Access Journals (Sweden)

    Hui Zhang

    2013-10-01

    Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of ground state solutions for asymptotically periodic Schrodinger equations with critical growth.

  19. Electronic and optical properties of (U,Th)O2 compound from screened hybrid density functional studies

    Science.gov (United States)

    Mo, Chongjie; Yang, Yu; Kang, Wei; Zhang, Ping

    2016-04-01

    The electronic structure and optical properties for the (U,Th)O2 compound are systematically studied by employing the Heyd-Scuseria-Ernzerh method (HSE) of screened hybrid density functional. The electronic band gap of (U,Th)O2 is predicted to be 3.06 eV, in the middle of the values of UO2 and ThO2. Based on wavefunction analysis, we conclude (U,Th)O2 to be a Mott insulator in its ground state. The frequency dependent dielectric functions and optical properties are then calculated and compared with those of ThO2 and UO2. At the visible light frequency range, the adsorption coefficients for ThO2, UO2 and (U,Th)O2 are totally different, which gives an accessible method to predict the proportion of U atoms in an arbitrary unknown (U,Th)O2 compounds from the adsorption spectrum of visible lights.

  20. Spontaneous fission half-lives of heavy nuclei in ground state and in isomeric state

    Science.gov (United States)

    Ren, Zhongzhou; Xu, Chang

    2005-09-01

    We generalize the formulas of spontaneous fission half-lives of even-even nuclei in their ground state to both the case of odd nuclei and the case of fission isomers [Phys. Rev. C 71 (2005) 014309]. The spontaneous fission half-lives of odd- A nuclei and of odd-odd nuclei in the ground state are calculated by Swiatecki's formula, by its generalized form, and by a new formula where the blocking effect of unpaired nucleon on the half-lives has been taken into account with different mechanisms. By introducing a blocking factor or a generalized seniority in the formulas of the half-lives of even-even nuclei, we can reasonably reproduce the experimental fission half-lives of odd- A nuclei and of odd-odd nuclei with the same parameters used in ground state of even-even nuclei. For spontaneous fission of the isomers in transuranium nuclei the new formula can be simplified into a three-parameter formula and the isomeric half-lives can be well reproduced by the formula. The new formula of the isomeric half-lives is as good as Metag's formula of fission isomers. The half-lives of isomers from these formulas are very accurate and therefore these formulas can give reliable predictions for half-lives of new isomers of neighboring nuclei.

  1. Mitochondrial H2O2 emission and cellular redox state link excess fat intake to insulin resistance in both rodents and humans.

    Science.gov (United States)

    Anderson, Ethan J; Lustig, Mary E; Boyle, Kristen E; Woodlief, Tracey L; Kane, Daniel A; Lin, Chien-Te; Price, Jesse W; Kang, Li; Rabinovitch, Peter S; Szeto, Hazel H; Houmard, Joseph A; Cortright, Ronald N; Wasserman, David H; Neufer, P Darrell

    2009-03-01

    High dietary fat intake leads to insulin resistance in skeletal muscle, and this represents a major risk factor for type 2 diabetes and cardiovascular disease. Mitochondrial dysfunction and oxidative stress have been implicated in the disease process, but the underlying mechanisms are still unknown. Here we show that in skeletal muscle of both rodents and humans, a diet high in fat increases the H(2)O(2)-emitting potential of mitochondria, shifts the cellular redox environment to a more oxidized state, and decreases the redox-buffering capacity in the absence of any change in mitochondrial respiratory function. Furthermore, we show that attenuating mitochondrial H(2)O(2) emission, either by treating rats with a mitochondrial-targeted antioxidant or by genetically engineering the overexpression of catalase in mitochondria of muscle in mice, completely preserves insulin sensitivity despite a high-fat diet. These findings place the etiology of insulin resistance in the context of mitochondrial bioenergetics by demonstrating that mitochondrial H(2)O(2) emission serves as both a gauge of energy balance and a regulator of cellular redox environment, linking intracellular metabolic balance to the control of insulin sensitivity.

  2. Determination of state of charge-dependent asymmetric Butler-Volmer kinetics for LixCoO2 electrode using GITT measurements

    Science.gov (United States)

    Hess, A.; Roode-Gutzmer, Q.; Heubner, C.; Schneider, M.; Michaelis, A.; Bobeth, M.; Cuniberti, G.

    2015-12-01

    GITT (Galvanostatic Intermittent Titration Technique) measurements of LixCoO2/Li half-cell voltages were numerically simulated based on Newman's well established electrochemical pseudo 2D model. The measurements revealed differences in the charge transfer kinetics between charging and discharging, which change with the state of charge of LixCoO2. To properly account for these differences in the simulations, SOC-dependent reaction-rate constant together with SOC-dependent charge transfer coefficients were introduced, which were unambiguously determined from the measured IR drops of the GITT pulses during charging and discharging. Furthermore, the SOC-dependence of the chemical Li-ion diffusion coefficient in LixCoO2 was analyzed by fitting the GITT data within the framework of the pseudo 2D model, as well as by means of classical analysis by Weppner and Huggins [W. Weppner and R. A. Huggins, J. Electrochem. Soc. 124 (1977) 1569]. Improvement of the simulation of GITT measurements using SOC-dependent rate constants and charge transfer coefficients compared to SOC-independent values is demonstrated.

  3. Electronic structures of bare and terephthalic acid adsorbed TiO2(110)-(1 × 2) reconstructed surfaces: origin and reactivity of the band gap states.

    Science.gov (United States)

    Zhang, Wenhua; Liu, Liming; Wan, Li; Liu, Lingyun; Cao, Liang; Xu, Faqiang; Zhao, Jin; Wu, Ziyu

    2015-08-21

    Combined core level spectroscopy, valence spectroscopy and density functional theory studies have probed the terephthalic acid (TPA) adsorption behavior and the electronic structure of the rutile TiO2(110)-(1 × 2) reconstructed surface at room temperature. The TiO2(110)-(1 × 2) reconstructed surface exhibits an electron rich nature owing to the unsaturated coordination of the surface terminated Ti2O3 rows. Deprotonation of TPA molecules upon adsorption produces both surface bridging hydroxyl (ObH) and bidentate terephthalate species with a saturation coverage of nearly 0.5 monolayers (ML). In contrast to the TiO2(110)-(1 × 1) surface, the band gap states (BGSs) on the bare (1 × 2) surface exhibit an asymmetric spectral feature, which is originated from integrated contributions of the Ti2O3 termination and the defects in the near-surface region. The Ti2O3 originated BGSs are found to be highly sensitive to the TPA adsorption, a phenomenon well reproduced by the density functional theory (DFT) calculations. Theoretical simulations of the adsorption process also suggest that the redistribution of the electronic density on the (1 × 2) reconstructed surface accompanying the hydroxyl formation promotes the disappearance of the Ti2O3-row derived BGS.

  4. Correlating the excited state relaxation dynamics as measured by photoluminescence and transient absorption with the photocatalytic activity of Au@TiO2 core-shell nanostructures.

    Science.gov (United States)

    Dillon, Robert J; Joo, Ji-Bong; Zaera, Francisco; Yin, Yadong; Bardeen, Christopher J

    2013-02-07

    The spectroscopic and photocatalytic properties of a series of Au@TiO(2) core-shell nanostructures are characterized. The crystallinity of the TiO(2) shells was varied by changing the etching and calcination conditions. Measurements of the photoluminescence, transient absorption, and H(2) production rate permit us to look for correlations between the spectroscopic and catalytic behaviors. We found that there is a strong effect of crystallinity on the H(2) production rate and also the stretched exponential lifetime of the photoluminescence created by short-wavelength (266 and 300 nm) photoexcitation. As the TiO(2) crystallinity is increased, the photoluminescence lifetime increases from 22 to 140 ps in a 1 ns detection window, while the H(2) production rate increases by a factor of ~4. There is no discernible effect of crystallinity on the photoluminescence dynamics excited at 350 or 430 nm, or on the electronic dynamics measured by femtosecond transient absorption after excitation at 300 nm. We hypothesize that high-energy photons create reactive and emissive charge-separated states in parallel, and that both species are subject to similar electron-hole recombination processes that depend on sample crystallinity. Based on our observations, it can be concluded that the photoluminescence dynamics may be used to evaluate the potential performance of this class of photocatalysts.

  5. Derivation of novel human ground state naive pluripotent stem cells.

    Science.gov (United States)

    Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H

    2013-12-12

    Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation

  6. E2 transitions between excited single-phonon states: Role of ground-state correlations

    Energy Technology Data Exchange (ETDEWEB)

    Kamerdzhiev, S. P. [National Research Centre Kurchatov Institute (Russian Federation); Voitenkov, D. A., E-mail: dvoytenkov@ippe.ru [Institute for Physics and Power Engineering (Russian Federation)

    2016-11-15

    The probabilities for E2 transitions between low-lying excited 3{sup −} and 5{sup −} single-phonon states in the {sup 208}Pb and {sup 132}Sn magic nuclei are estimated on the basis of the theory of finite Fermi systems. The approach used involves a new type of ground-state correlations, that which originates from integration of three (rather than two, as in the random-phase approximation) single-particle Green’s functions. These correlations are shown to make a significant contribution to the probabilities for the aforementioned transitions.

  7. Impact and Origin of Interface States in MOS Capacitor with Monolayer MoS2 and HfO2 High-k Dielectric

    Science.gov (United States)

    Xia, Pengkun; Feng, Xuewei; Ng, Rui Jie; Wang, Shijie; Chi, Dongzhi; Li, Cequn; He, Zhubing; Liu, Xinke; Ang, Kah-Wee

    2017-01-01

    Two-dimensional layered semiconductors such as molybdenum disulfide (MoS2) at the quantum limit are promising material for nanoelectronics and optoelectronics applications. Understanding the interface properties between the atomically thin MoS2 channel and gate dielectric is fundamentally important for enhancing the carrier transport properties. Here, we investigate the frequency dispersion mechanism in a metal-oxide-semiconductor capacitor (MOSCAP) with a monolayer MoS2 and an ultra-thin HfO2 high-k gate dielectric. We show that the existence of sulfur vacancies at the MoS2-HfO2 interface is responsible for the generation of interface states with a density (Dit) reaching ~7.03 × 1011 cm−2 eV−1. This is evidenced by a deficit S:Mo ratio of ~1.96 using X-ray photoelectron spectroscopy (XPS) analysis, which deviates from its ideal stoichiometric value. First-principles calculations within the density-functional theory framework further confirms the presence of trap states due to sulfur deficiency, which exist within the MoS2 bandgap. This corroborates to a voltage-dependent frequency dispersion of ~11.5% at weak accumulation which decreases monotonically to ~9.0% at strong accumulation as the Fermi level moves away from the mid-gap trap states. Further reduction in Dit could be achieved by thermally diffusing S atoms to the MoS2-HfO2 interface to annihilate the vacancies. This work provides an insight into the interface properties for enabling the development of MoS2 devices with carrier transport enhancement. PMID:28084434

  8. Impact and Origin of Interface States in MOS Capacitor with Monolayer MoS2 and HfO2 High-k Dielectric

    Science.gov (United States)

    Xia, Pengkun; Feng, Xuewei; Ng, Rui Jie; Wang, Shijie; Chi, Dongzhi; Li, Cequn; He, Zhubing; Liu, Xinke; Ang, Kah-Wee

    2017-01-01

    Two-dimensional layered semiconductors such as molybdenum disulfide (MoS2) at the quantum limit are promising material for nanoelectronics and optoelectronics applications. Understanding the interface properties between the atomically thin MoS2 channel and gate dielectric is fundamentally important for enhancing the carrier transport properties. Here, we investigate the frequency dispersion mechanism in a metal-oxide-semiconductor capacitor (MOSCAP) with a monolayer MoS2 and an ultra-thin HfO2 high-k gate dielectric. We show that the existence of sulfur vacancies at the MoS2-HfO2 interface is responsible for the generation of interface states with a density (Dit) reaching ~7.03 × 1011 cm-2 eV-1. This is evidenced by a deficit S:Mo ratio of ~1.96 using X-ray photoelectron spectroscopy (XPS) analysis, which deviates from its ideal stoichiometric value. First-principles calculations within the density-functional theory framework further confirms the presence of trap states due to sulfur deficiency, which exist within the MoS2 bandgap. This corroborates to a voltage-dependent frequency dispersion of ~11.5% at weak accumulation which decreases monotonically to ~9.0% at strong accumulation as the Fermi level moves away from the mid-gap trap states. Further reduction in Dit could be achieved by thermally diffusing S atoms to the MoS2-HfO2 interface to annihilate the vacancies. This work provides an insight into the interface properties for enabling the development of MoS2 devices with carrier transport enhancement.

  9. Tuning optical properties of magic number cluster (SiO2)4O2H4 by substitutional bonding with gold atoms.

    Science.gov (United States)

    Cai, Xiulong; Zhang, Peng; Ma, Liuxue; Zhang, Wenxian; Ning, Xijing; Zhao, Li; Zhuang, Jun

    2009-04-30

    By bonding gold atoms to the magic number cluster (SiO(2))(4)O(2)H(4), two groups of Au-adsorbed shell-like clusters Au(n)(SiO(2))(4)O(2)H(4-n) (n = 1-4) and Au(n)(SiO(2))(4)O(2) (n = 5-8) were obtained, and their spectral properties were studied. The ground-state structures of these clusters were optimized by density functional theory, and the results show that in despite of the different numbers and types of the adsorbed Au atoms, the cluster core (SiO(2))(4)O(2) of T(d) point-group symmetry keeps almost unchanged. The absorption spectra were obtained by time-dependent density functional theory. From one group to the other, an extension of absorption wavelength from the UV-visible to the NIR region was observed, and in each group the absorption strengths vary linearly with the number of Au atoms. These features indicate their advantages for exploring novel materials with easily controlled tunable optical properties. Furthermore, due to the weak electronic charge transfer between the Au atoms, the clusters containing Au(2) dimers, especially Au(8)(SiO(2))(4)O(2), absorb strongly NIR light at 900 approximately 1200 nm. Such strong absorption suggests potential applications of these shell-like clusters in tumor cells thermal therapy, like the gold-coated silica nanoshells with larger sizes.

  10. Ground State of a Two-Electron Quantum Dot with a Gaussian Confining Potential

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-Fang

    2006-01-01

    We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour (singlet→triplet state transitions) as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot (QD), and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.

  11. Ground-state and excited-state structures of tungsten-benzylidyne complexes

    Energy Technology Data Exchange (ETDEWEB)

    Lovaasen, B. M.; Lockard, J. V.; Cohen, B. W.; Yang, S.; Zhang, X.; Simpson, C. K.; Chen, L. X.; Hopkins, M. D. (Chemical Sciences and Engineering Division); ( XSD); (The Univ. of Chicago)

    2012-01-01

    The molecular structure of the tungsten-benzylidyne complex trans-W({triple_bond}CPh)(dppe){sub 2}Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d{sub xy}){sup 2} ground state and luminescent triplet (d{sub xy}){sup 1}({pi}*(WCPh)){sup 1} excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W {yields} P {pi}-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d{sub xy}){sup 1}-configured 1{sup +}, and (d{sub xy}){sup 2} [W(CPh)(dppe){sub 2}(NCMe)]{sup +} (2{sup +}). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the ground state 1, while the average W-P/W-Cl distance increases by 0.04 {angstrom} in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M({triple_bond}E)L{sub n} (E = O, N) compounds with analogous (d{sub xy}){sup 1}({pi}*(ME)){sup 1} excited states is due to the {pi} conjugation within the WCPh unit, which lessens the local W-C {pi}-antibonding character of the {pi}*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1{sup +}, and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.

  12. Solid-state high performance flexible supercapacitors based on polypyrrole-MnO2-carbon fiber hybrid structure

    National Research Council Canada - National Science Library

    Tao, Jiayou; Liu, Nishuang; Ma, Wenzhen; Ding, Longwei; Li, Luying; Su, Jun; Gao, Yihua

    2013-01-01

    A solid-state flexible supercapacitor (SC) based on organic-inorganic composite structure was fabricated through an "in situ growth for conductive wrapping" and an electrode material of polypyrrole (PPy...

  13. Revised Iterative Solution of Ground State of Double-Well Potential

    Institute of Scientific and Technical Information of China (English)

    ZHAO Wei-Qin

    2005-01-01

    The revised new iterative method for solving the ground state of Schrodinger equation is deduced. Based on Green functions defined by quadratures along a single trajectory this iterative method is applied to solve the ground state of the double-well potential. The result is compared to the one based on the original iterative method. The limitation of the asymptotic expansion is also discussed.

  14. Ground state solutions for nonlinear fractional Schrodinger equations involving critical growth

    Directory of Open Access Journals (Sweden)

    Hua Jin

    2017-03-01

    Full Text Available This article concerns the ground state solutions of nonlinear fractional Schrodinger equations involving critical growth. We obtain the existence of ground state solutions when the potential is not a constant and not radial. We do not use the Ambrosetti-Rabinowitz condition, or the monotonicity condition on the nonlinearity.

  15. Ground state correlations and mean field using the exp(S) method

    CERN Document Server

    Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan

    1999-01-01

    This document gives a detailed account of the terms used in the computation of the ground state mean field and the ground state correlations. While the general approach to this description is given in a separate paper (nucl-th/9802029) we give here the explicite expressions used.

  16. The study of magnetization of the spin systm in the ground state

    Institute of Scientific and Technical Information of China (English)

    Jiang Wei; Wang Xi-Kun; Zhao Qiang

    2006-01-01

    Within the framework of the effective-field theory with self-spin correlations and the differential operator technique,the ground state magnetizations of the biaxial crystal field spin system on the honeycomb lattices have been studied.The influences of the biaxial crystal field on the magnetization in the ground state have been investigated in detail.

  17. Improved lower bounds on the ground-state entropy of the antiferromagnetic Potts model.

    Science.gov (United States)

    Chang, Shu-Chiuan; Shrock, Robert

    2015-05-01

    We present generalized methods for calculating lower bounds on the ground-state entropy per site, S(0), or equivalently, the ground-state degeneracy per site, W=e(S(0)/k(B)), of the antiferromagnetic Potts model. We use these methods to derive improved lower bounds on W for several lattices.

  18. Interface between light coupled to excited-states transition and ground-state coherence of rubidium atoms

    CERN Document Server

    Parniak, Michał; Wasilewski, Wojciech

    2015-01-01

    We demonstrate an interface between light coupled to transition between excited states of rubidium and long-lived ground-state atomic coherence. In our proof-of-principle experiment a non-linear process of four-wave mixing in an open-loop configuration is used to achieve light emission proportional to independently prepared ground-state atomic coherence. We demonstrate strong correlations between Raman light heralding generation of ground-state coherence and the new four-wave mixing signal. Dependance of the efficiency of the process on laser detunings is studied.

  19. Facile synthesis of amorphous FeOOH/MnO2 composites as screen-printed electrode materials for all-printed solid-state flexible supercapacitors

    Science.gov (United States)

    Lu, Qiang; Liu, Li; Yang, Shuanglei; Liu, Jun; Tian, Qingyong; Yao, Weijing; Xue, Qingwen; Li, Mengxiao; Wu, Wei

    2017-09-01

    More convenience and intelligence life lead by flexible/wearable electronics requires innovation and hommization of power sources. Here, amorphous FeOOH/MnO2 composite as screen-printed electrode materials for supercapacitors (SCs) is synthesized by a facile method, and solid-state flexible SCs with aesthetic design are fabricated by fully screen-printed process on different substrates, including PET, paper and textile. The amorphous FeOOH/MnO2 composite shows a high specific capacitance and a good rate capability (350.2 F g-1 at a current density of 0.5 A g-1 and 159.5 F g-1 at 20 A g-1). It also possesses 95.6% capacitance retention even after 10 000 cycles. Moreover, the all-printed solid-state flexible SC device exhibits a high area specific capacitance of 5.7 mF cm-2 and 80% capacitance retention even after 2000 cycles. It also shows high mechanical flexibility. Simultaneously, these printed SCs on different substrates in series are capable to light up a 1.9 V yellow light emitting diode (LED), even after bending and stretching.

  20. Preparation of Novel N-TiO2 by a Solid-State Method and Its Photocatalytic Activity%新型N-TiO2的固相法制备及其光催化性能

    Institute of Scientific and Technical Information of China (English)

    马鹏举; 闫国田; 钱俊杰; 张敏; 杨建军

    2011-01-01

    N-doped TiO2 photocatalyst samples were prepared by manual grinding the mixture of nanotube titanic acid and ammonium bicarbonate followed by annealing the mixture at different temperatures in Ar atmosphere for 4 h. The samples were characterized by X-ray powder diffraction,X-ray photoelectron spectroscopy (XPS), UV-Vis spectrophotometry, transmission electron microscope, and N2 adsorp-tion-desorption. The XPS results indicated that the N was in the form of interstitial atom, I.e., Ti-O-N bond. The intermediate (NR4)2Ti2O4(OH)2 was formed when the mixture was calcined at different temperatures. Subsequently, the N was released due to the decomposition of (NH4)2Ti2O4(OH)2, resulting in the formation of interstitial-N and oxygen vacancies. N-TiO2 samples showed enhanced visible light absorption and visible light photocatalytic activity because of the existence of interstitial N-dopants and oxygen vacancies. The doped N atoms restrained the phase transition from anatase to rutile at higher temperature. Photocatalytic activity was evaluated by degradation of methyl orange in aqueous solution under xenon lamp irradiation, and the N-TiC>2 sample with n(N)/n(Ti) = 4 annealed at 500 ℃ exhibited the highest photocatalytic activity. After 130 min irradiation, the photocatalytic degradation rate of methyl orange was up to 100%, almost 30% higher than that of un-doped TiO2.%以纳米管钛酸为前驱体,以NH4HCO3为N源,先机械研磨使二者混合均匀,再在Ar保护下,于不同温度焙烧4h制得N掺杂TiO2 (N-TiO2),并采用X射线粉末衍射、X射线光电子能谱、紫外-可见吸收光谱、透射电镜及N2吸附-脱附对样品进行了表征.结果显示,N以间隙掺杂方式进入TiO2晶格内.在热处理过程中,生成中间体(NH4)2Ti2O4(OH)2,它不仅可在升温过程中缓慢分解并释放出N,使其更均匀地进入TiO2,同时可产生更多的氧空位,显著提高了N-TiO2对光的响应能力.另外,N的掺杂可抑制N-TiO2锐钛矿相向

  1. Preparation and Activity of Ag-TiO2 Photocatalyst with Multi-valency State%多价态共存的Ag-TiO2光催化剂的制备及光催化活性

    Institute of Scientific and Technical Information of China (English)

    辛柏福; 井立强; 任志宇; 王健强; 于海涛; 付宏刚

    2004-01-01

    在避光条件下采用溶胶凝胶法制备了Ag-TiO2光催化剂,通过XRD, Raman, PL和XPS表征及对光催化降解罗丹明B的性能评价,发现Ag的掺入抑制了TiO2锐钛矿相的晶化,促进了TiO2由锐钛矿相向金红石相的转变.随着掺Ag量的增加,PL光谱强度下降,这说明Ag掺入抑制了光生电子空穴的复合.在较低掺杂浓度区(Ag/Ti atom<3%)以Ag+的迁移、扩散为主,在较高浓度掺杂区(Ag/Ti atom≥3%) Ag+的迁移、扩散和表面还原共存,在浅表层扩散阈值附近(Ag/Ti atom=3%~5%), Ag-TiO2光催化剂既有丰富的浅表层电子捕获阱,又有利于电子向表面还原态Ag的导出,使光生电子和空穴的复合得到有效的抑制,从而使光催化效率显著提高.当掺杂浓度大于阈值时,Ag-TiO2催化剂的催化活性降低.

  2. Direct production of ultracold rovibronic ground state LiRb molecules through photoassociation and spontaneous decay

    CERN Document Server

    Stevenson, I C; Chen, Y P; Elliott, D S

    2016-01-01

    We report a newly observed photoassociation resonance in $^7$Li-$^{85}$Rb, a mixed $2(1) - 4(1)$ excited state, that spontaneously decays to the rovibronic ground state. This resonance between ultracold Li and Rb is the strongest ground state molecule-forming photoassociation line observed in LiRb, and forms deeply bound $X \\: ^1\\Sigma^+$ molecules in large numbers. The production rate of the $v=0 \\ J=0$ rovibrational ground state is $\\sim 1.5 \\times 10^{4}$ molecules/s.

  3. Low-density polyethylene films treated by an atmospheric Ar-O2 post-discharge: functionalization, etching, degradation and partial recovery of the native wettability state

    Science.gov (United States)

    Abou Rich, S.; Dufour, T.; Leroy, P.; Nittler, L.; Pireaux, J. J.; Reniers, F.

    2014-02-01

    To optimize the adhesion of layers presenting strong barrier properties on low-density polyethylene (LDPE) surfaces, we investigated the influence of argon and argon-oxygen atmospheric pressure post-discharges. This study was performed using x-ray photoelectron spectroscopy, atomic force microscopy, optical emission spectroscopy (OES) and dynamic water contact angle (WCA) measurements. After the plasma treatment, a slight increase in the roughness was emphasized, more particularly for the samples treated in a post-discharge supplied in oxygen. Measurements of the surface roughness and of the oxygen surface concentration suggested the competition of two processes playing a role on the surface hydrophilicity and occurring during the post-discharge treatment: the etching and the activation of the surface. The etching rate was estimated to about 2.7 nm s-1 and 5.8 nm s-1 for Ar and Ar-O2 post-discharges, respectively. The mechanisms underlying this etching were investigated through experiments, in which we discuss the influence of the O2 flow rate and the distance (gap) separating the plasma torch from the LDPE surface located downstream. O atoms and NO molecules (emitting in the UV range) detected by OES seem to be good candidates to explain the etching process. An ageing study is also presented to evidence the stability of the treated surfaces over 60 days. After 60 days of storage, we showed that whatever the O2 flow rate, the treated films registered a loss of their hydrophilic state since their WCA increased towards a common threshold of 80°. This ‘hydrophobic recovery’ effect was mostly attributed to the reorientation of induced polar chemical groups into the bulk of the material. Indeed, the relative concentrations of the carbonyl and carboxyl groups at the surface decreased with the storage time and seemed to reach a plateau after 30 days.

  4. Obviating the requirement for oxygen in SnO2-based solid-state dye-sensitized solar cells.

    Science.gov (United States)

    Docampo, Pablo; Snaith, Henry J

    2011-06-03

    Organic semiconductors employed in solar cells are perfectly stable to solar irradiation provided oxygen content can be kept below 1 ppm. Paradoxically, the state-of-the-art molecular hole-transporter-based solid-state dye-sensitized solar cells only operate efficiently if measured in an atmosphere containing oxygen. Without oxygen, these devices rapidly lose photovoltage and photocurrent and are rendered useless. Clearly this peculiar requirement has detrimental implications to the long term stability of these devices. Through characterizing the solar cells in air and in oxygen-free atmospheres, and considering the device architecture, we identify that direct contact between the metallic cathode and the mesoporous metal oxide photo-anode is responsible for a shunting path through the device. This metal-metal oxide contact forms a Schottky barrier under ambient conditions and the barrier is suitably high so as to prevent significant shunting of the solar cells. However, under light absorption in an anaerobic atmosphere the barrier reduces significantly, opening a low resistance shunting path which dominates the current-voltage characteristics in the solar cell. By incorporating an extra interlayer of insulating mesoporous aluminum oxide, on top of the mesoporous semiconducting metal oxide electrode, we successfully block this shunting path and subsequently the devices operate efficiently in an oxygen-free atmosphere, enabling the possibility of long term stability of solid-state dye-sensitized solar cells.

  5. The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule

    Directory of Open Access Journals (Sweden)

    Jing Zhou

    2016-03-01

    Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.

  6. Microsphere assembly of TiO2 mesoporous nanosheets with highly exposed (101) facets and application in a light-trapping quasi-solid-state dye-sensitized solar cell

    Science.gov (United States)

    Tao, Xiyun; Ruan, Peng; Zhang, Xiang; Sun, Hongxia; Zhou, Xingfu

    2015-02-01

    The morphology of nano-titania has a significant effect on the photoelectric properties of dye-sensitized solar cells. In this study, microsphere assembly of a TiO2 mesoporous nanosheet constructed by nanocuboids was conducted via a simple hydrothermal process. The XRD pattern indicated that the hierarchical mesoporous microspheres are anatase phase with decreased (004) peaks. Raman spectrum shows enhanced Eg peaks at 143 and 638 cm-1 caused by the symmetric stretching vibration of O-Ti-O of the (101) crystalline facet in anatase TiO2. FESEM and TEM images show that well monodispersed TiO2 microspheres with a diameter of 2 μm are assembled by TiO2 mesoporous nanosheets with exposed (101) facets. The oriented attachment of TiO2 nanocuboids along the (101) direction leads to the formation of mesoporous titania nanosheets. The UV-Vis spectrum shows that the mesoporous TiO2 nanosheets have high scattering ability and light absorption by dye. Quasi-solid-state dye-sensitized solar cells that incorporate these microspheres into the top scattering layers exhibit a prominent improvement in the power conversion efficiency of 7.51%, which shows a 45.8% increase in the overall conversion efficiency when compared with the spine hierarchical TiO2 microspheres (5.15%). There is the potential application for microsphere assembly of mesoporous TiO2 nanosheets in quasi-solid-state dye-sensitized solar cells with excellent stability.

  7. Pt metal-CeO2 interaction: direct observation of redox coupling between Pt0/Pt2+/Pt4+ and Ce4+/Ce3+ states in Ce(0.98)Pt(0.02)O2-delta catalyst by a combined electrochemical and x-ray photoelectron spectroscopy study.

    Science.gov (United States)

    Sharma, Sudhanshu; Hegde, M S

    2009-03-21

    Pt ions-CeO(2) interaction in Ce(1-x)Pt(x)O(2-delta) (x=0.02) has been studied for the first time by electrochemical method combined with x-ray diffraction and x-ray photoelectron spectroscopy. Working electrodes made of CeO(2) and Ce(0.98)Pt(0.02)O(2-delta) mixed with 30% carbon are treated electrochemically between 0.0-1.2 V in potentiostatic (chronoamperometry) and potentiodynamic (cyclic voltametry) mode with reference to saturated calomel electrode. Reversible oxidation of Pt(0) to Pt(2+) and Pt(4+) state due to the applied positive potential is coupled to simultaneous reversible reduction of Ce(4+) to Ce(3+) state. CeO(2) reduces to CeO(2-y) (y=0.35) after applying 1.2 V, which is not reversible; Ce(0.98)Pt(0.02)O(2-delta) reaches a steady state with Pt(2+):Pt(4+) in the ratio of 0.60:0.40 and Ce(4+):Ce(3+) in the ratio of 0.55:0.45 giving a composition Ce(0.98)Pt(0.02)O(1.74) at 1.2 V, which is reversible. Composition of Pt ion substituted compound is reversible between Ce(0.98)Pt(0.02)O(1.95) to Ce(0.98)Pt(0.02)O(1.74) within the potential range of 0.0-1.2 V. Thus, Ce(0.98)Pt(0.02)O(2-delta) forms a stable electrode for oxidation of H(2)O to O(2) unlike CeO(2). A linear relation between oxidation of Pt(2+) to Pt(4+) with simultaneous reduction in Ce(4+) to Ce(3+) is observed demonstrating Pt-CeO(2) metal support interaction is due to reversible Pt(0)/Pt(2+)/Pt(4+) interaction with Ce(4+)/Ce(3+) redox couple.

  8. Fabrication and manipulation of solid-state SiO2 nano-gears on a gold surface

    Science.gov (United States)

    Deng, J.; Troadec, C.; Ample, F.; Joachim, C.

    2011-07-01

    A process is presented to fabricate solid-state nano-gears down to a 60 nm outer diameter with six teeth, where the 350 nm diameter ones already have 24 teeth. The small gears are free to move on a polycrystalline gold surface. The gears can be manipulated one by one, using an atomic force microscope (AFM) tip, to construct a train of gears where mechanical motion can be transmitted from one gear to another by mastering the surface friction. This is a first step on the way to bridge the fabrication gap between microfabricated and molecule gears.

  9. Influence of Nitrogen Doping on Device Operation for TiO2-Based Solid-State Dye-Sensitized Solar Cells: Photo-Physics from Materials to Devices

    Directory of Open Access Journals (Sweden)

    Jin Wang

    2016-02-01

    Full Text Available Solid-state dye-sensitized solar cells (ssDSSC constitute a major approach to photovoltaic energy conversion with efficiencies over 8% reported thanks to the rational design of efficient porous metal oxide electrodes, organic chromophores, and hole transporters. Among the various strategies used to push the performance ahead, doping of the nanocrystalline titanium dioxide (TiO2 electrode is regularly proposed to extend the photo-activity of the materials into the visible range. However, although various beneficial effects for device performance have been observed in the literature, they remain strongly dependent on the method used for the production of the metal oxide, and the influence of nitrogen atoms on charge kinetics remains unclear. To shed light on this open question, we synthesized a set of N-doped TiO2 nanopowders with various nitrogen contents, and exploited them for the fabrication of ssDSSC. Particularly, we carefully analyzed the localization of the dopants using X-ray photo-electron spectroscopy (XPS and monitored their influence on the photo-induced charge kinetics probed both at the material and device levels. We demonstrate a strong correlation between the kinetics of photo-induced charge carriers probed both at the level of the nanopowders and at the level of working solar cells, illustrating a direct transposition of the photo-physic properties from materials to devices.

  10. NON-EQUILIBRIUM STATIONARY STATE IN CHEMICAL REACTION OF SiO2/Fe AT INTERFACE OF SLAG/METAL AND ITS STABILITY DURING ARC WELDING

    Institute of Scientific and Technical Information of China (English)

    LI Xiaoquan; DU Zeyu; YANG Xuguang

    2007-01-01

    For characteristics of open and far from thermodynamic equilibrium in welding chemical reaction, a new kind of quantitative method, which is used to analyze direction and extent for chemical reaction of SiO2/Fe during quasi-steady state period, is introduced with the concept of non-equilibrium stationary state. The main idea is based on thermodynamic driving forces, which result in non-zero thermodynamic fluxes and lead to chemical reaction far away from thermodynamic equilibrium. There exists certain dynamic equilibrium relationship between rates of diffusion fluxes in liquid phase of reactants or products and the rate equation of chemical reaction when welding is in quasi-steady state. As result of this, a group of non-linear equations containing concentrations of all substances at interface of slag/liquid-metal may be established. Moreover the stability of this non-equilibrium stationary state is discussed using dissipative structure theory and it is concluded theoretically that this non-equilibrium stationary state for welding chemical reaction is of stability.

  11. Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures

    Science.gov (United States)

    Nelson, Lance J.; Hart, Gus L. W.; Curtarolo, Stefano

    2012-02-01

    Despite their geometric simplicity, the crystal structures L11 (CuPt) and L13 (CdPt3) do not appear as ground states experimentally, except in Cu-Pt. We investigate the possibility that these phases are ground states in other binary intermetallic systems, but overlooked experimentally. Via the synergy between high-throughput and cluster-expansion computational methods, we conduct a thorough search for systems that may exhibit these phases and calculate order-disorder transition temperatures when they are predicted. High-throughput calculations predict L11 ground states in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt, and L13 ground states in the systems Cd-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt. Cluster expansions confirm the appearance of these ground states in some cases. In the other cases, cluster expansion predicts unsuspected derivative superstructures as ground states. The order-disorder transition temperatures for all L11/L13 ground states were found to be sufficiently high that their physical manifestation may be possible.

  12. Surfactant assisted solid-state synthesis and gas sensor application of a SWCNT/SnO2 nanocomposite material.

    Science.gov (United States)

    Lu, Jun; Ma, Anson; Yang, Shihe; Ng, Ka Ming

    2007-01-01

    Although tin oxide has been the most widely investigated metal oxide material for gas detection, it suffers from the large resistance and high operating temperature. This could be overcome by hybridization with nanostructured carbon. In this work, tin oxide nanoparticles with ultrasmall sizes of 1-3 nm have been uniformly coated onto bundles of single-walled carbon nanotubes by a surfactant assisted solid state synthesis approach for the first time. Gas sensor properties of the as-synthesized nanocomposite material toward NO2 (from 5 to 60 ppm) are measured at 150 degrees C. Compared to the pure carbon tubes gas sensors, the nanocomposite gas sensor responds to NO2 in low concentrations with good linearity, high sensitivity, and fast recovery, while working at a relatively low temperature.

  13. Exact spin-cluster ground states in a mixed diamond chain

    Science.gov (United States)

    Takano, Ken'Ichi; Suzuki, Hidenori; Hida, Kazuo

    2009-09-01

    The mixed diamond chain is a frustrated Heisenberg chain composed of successive diamond-shaped units with two kinds of spins of magnitudes S and S/2 ( S : integer). Ratio λ of two exchange parameters controls the strength of frustration. With varying λ , the Haldane state and several spin-cluster states appear as the ground state. A spin-cluster state is a tensor product of exact local eigenstates of cluster spins. We prove that a spin-cluster state is the ground state in a finite interval of λ . For S=1 , we numerically determine the total phase diagram consisting of five phases.

  14. Alpha decay of even-even nuclei in the region 78{<=}Z{<=}102 to the ground state and excited states of daughter nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Santhosh, K.P., E-mail: drkpsanthosh@gmail.co [School of Pure and Applied Physics, Kannur University, Payyanur Campus, Payyanur 670 327 (India); Sahadevan, Sabina; Joseph, Jayesh George [School of Pure and Applied Physics, Kannur University, Payyanur Campus, Payyanur 670 327 (India)

    2011-01-15

    Alpha half lives, branching ratios and hindrance factors of even-even nuclei in the range 78{<=}Z{<=}102 from ground state to ground state and ground state to excited states of daughter nuclei are computed using the Coulomb and proximity potential model for deformed nuclei (CPPMDN). The computed half life values and branching ratios are compared with experimental data and they are in good agreement. The standard deviation of half life and branching ratio are 0.79 and 0.94 respectively. It is found that the standard deviation of branching ratio for the ground state to ground state transition is only 0.25 and it increases as we move to the higher excited states which are due to the effect of nuclear structure. It is evident from the study that our ground state decay model is apt for describing not only the ground state to ground state decay but also decay to excited state.

  15. S and Al Doped TiO2 Nanomaterials: Synthesis via Solid-State Reaction and Visible Light Degradation Performance%S、Al掺杂TiO2纳米材料的固相合成及其可见光降解性能

    Institute of Scientific and Technical Information of China (English)

    刘少友; 冯庆革; 唐文华; 蒋天智

    2011-01-01

    S and Al co-doped TiO2 nanomaterials (S-Al-TiO2) were synthesized through a solid- state reaction route. The textural properties of the samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), ultraviolet visible light spectroscopy (UV-Vis), X-ray photoelectron spectroscopy (XPS), Raman and N2 absorption-desorption. The photodegradation performance for bromocresol green (BCG) from irradiating with visible light was investigated. The results show that S atoms as S6+ state have been incorporated into the lattice of TiO2, and Al ions occupy the sites of Ti in crystal lattice by isomorphous replacement. The S-Al-TiO2 nanomaterials is in anatase phase. S, Al co-doping TiO2 can effectively embarrass the crystal growth of TiO2. The UV-Vis displays that the absorption region of S-Al-TiO2 material covers the visible light region and extends to near infrared region. Moreover, the photocatalytic activity is controlled by doping element and doping content. At 25 ℃, pH=6.5, excellent visible light catalytic activity for the photodegradation of bromocresol green obeying pseudo-first-order reaction is found on the S-Al-TiO2, S-TiO2, Al-TiO2 materials and pure TiO2. When the feed molar ratio of sulfur to aluminium is 1:9, the reaction rate constant (0.032 86 min-1) of S-Al-TiO2(1S-9Al) material is 5.46, 2.62 and 4.63 times that of pure TiO2, S-TiO2 and Al-TiO2, respectively. Within 50 min, the visible light degradation ratio of BCG is ~80%.%采用固相反应法分别合成了硫掺杂二氧化钛(S-TiO2、铝掺杂二氧化钛(Al-TiO2)及硫和铝共掺杂二氧化钛(S-Al-TiO2)纳米材料,并对材料进行了XRD、SEM、UV-Vis、XPS、Raman、N2吸附-脱附等物相织构表征,同时研究了材料对溴甲酚绿(BCG)的可见光降解活性.结果表明,在S-Al-TiO2纳米材料中,硫以阳离子S6+进入二氧化钛晶格,铝以同晶取代方式占据TiO2晶格中Ti的位置,其晶型为锐钛矿型.S、Al共掺杂能有效地抑制TiO

  16. A remark on ground state of boundary Izergin-Korepin model

    CERN Document Server

    Kojima, Takeo

    2011-01-01

    We study the ground state of the boundary Izergin-Korepin model. The boundary Izergin-Korepin model is defined by so-called $R$-matrix and $K$-matrix for $U_q(A_2^{(2)})$ which satisfy Yang-Baxter equation and boundary Yang-Baxter equation respectively. The ground state associated with identity $K$-matrix $K(z)=id$ was constructed in earlier study [Yang and Zhang, Nucl.Phys.B596,495-(2001)]. We construct the free field realization of the ground state associated with nontrivial diagonal $K$-matrix.

  17. Characterization of ground state entanglement by single-qubit operations and excitation energies

    CERN Document Server

    Giampaolo, S M; Illuminati, F; Verrucchi, P; Giampaolo, Salvatore M.; Illuminati, Fabrizio; Siena, Silvio De; Verrucchi, Paola

    2006-01-01

    We consider single-qubit unitary operations and study the associated excitation energies above the ground state of interacting quantum spins. We prove that there exists a unique operation such that the vanishing of the corresponding excitation energy determines a necessary and sufficient condition for the separability of the ground state. We show that the energy difference associated to factorization exhibits a monotonic behavior with the one-tangle and the entropy of entanglement, including non analiticity at quantum critical points. The single-qubit excitation energy thus provides an independent, directly observable characterization of ground state entanglement, and a simple relation connecting two universal physical resources, energy and nonlocal quantum correlations.

  18. Influence of in-flight particle state diagnostics on properties of plasma sprayed YSZ-CeO2 nanocomposite coatings

    Directory of Open Access Journals (Sweden)

    S. Mantry

    2014-07-01

    Full Text Available This article describes the influence of controlling in-flight hot particle characteristics on properties of plasma sprayed nanostructured yttria stabilized zirconia (YSZ coatings. This article depicts dependence of adhesion strength of as-sprayed nanostructured YSZ coatings on particle temperature, velocity and size of the splat prior to impact on the metallic substrate. Particle temperature measurement is based on two-color pyrometry and particle velocities are measured from the length of the particle traces during known exposure times. The microstructure and adhesion strength of as-sprayed nano-YSZ coatings were studied. Field emission scanning electron microscopy results revealed that morphology of coating exhibits bimodal microstructure consisting of nano-zones reinforced in the matrix of fully melted particles. The coating adhesion strength is noticed to be greatly affected by the melting state of agglomerates. Maximum adhesion strength of 42.39 MPa has been experimentally found out by selecting optimum levels of particle temperature and velocity. The enhanced bond strength of nano-YSZ coating may be attributed to higher interfacial toughness due to cracks being interrupted by adherent nano-zones.

  19. Efficient sympathetic motional ground-state cooling of a molecular ion

    CERN Document Server

    Wan, Yong; Wolf, Fabian; Schmidt, Piet O

    2015-01-01

    Cold molecular ions are promising candidates in various fields ranging from precision spectroscopy and test of fundamental physics to ultra-cold chemistry. Control of internal and external degrees of freedom is a prerequisite for many of these applications. Motional ground state cooling represents the starting point for quantum logic-assisted internal state preparation, detection, and spectroscopy protocols. Robust and fast cooling is crucial to maximize the fraction of time available for the actual experiment. We optimize the cooling rate of ground state cooling schemes for single $^{25}\\mathrm{Mg}^{+}$ ions and sympathetic ground state cooling of $^{24}\\mathrm{MgH}^{+}$. In particular, we show that robust cooling is achieved by combining pulsed Raman sideband cooling with continuous quench cooling. Furthermore, we experimentally demonstrate an efficient strategy for ground state cooling outside the Lamb-Dicke regime.

  20. Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains

    Science.gov (United States)

    Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy

    1989-01-01

    A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.

  1. Facile fabrication of all-solid-state SnO2/NiCo2O4 biosensor for self-powered glucose detection

    Science.gov (United States)

    Cai, Bin; Mao, Weiwei; Ye, Zhizhen; Huang, Jingyun

    2016-09-01

    With increasing attention on daily diabetes management, we develop an all-solid-state self-powered glucose biosensor, with simultaneous solar energy conversion, electrochemical energy storage and glucose sensing. The SnO2 nanosheet arrays are used to obtain photogenerated electron-hole pairs, and rhombus-shaped NiCo2O4 nanorod arrays are developed for solar energy storage. A stable open circuit voltage ~0.58 V is obtained after being fully charged, which is a suitable voltage for the oxidation of glucose. The biosensor can work under two different modes without any external bias voltage, and both show large linear range and excellent selectivity. Under the sunlight, photocurrent shows a sensitive decrease upon different glucose additions. Meanwhile, in the dark condition, the open circuit voltage of the charged biosensor also exhibits a corresponding response to glucose.

  2. TiO 2 Conduction Band Modulation with In 2 O 3 Recombination Barrier Layers in Solid-State Dye-Sensitized Solar Cells

    KAUST Repository

    Brennan, Thomas P.

    2013-11-21

    Atomic layer deposition (ALD) was used to grow subnanometer indium oxide recombination barriers in a solid-state dye-sensitized solar cell (DSSC) based on the spiro-OMeTAD hole-transport material (HTM) and the WN1 donor-π-acceptor organic dye. While optimal device performance was achieved after 3-10 ALD cycles, 15 ALD cycles (∼2 Å of In2O 3) was observed to be optimal for increasing open-circuit voltage (VOC) with an average improvement of over 100 mV, including one device with an extremely high VOC of 1.00 V. An unexpected phenomenon was observed after 15 ALD cycles: the increasing VOC trend reversed, and after 30 ALD cycles VOC dropped by over 100 mV relative to control devices without any In2O3. To explore possible causes of the nonmonotonic behavior resulting from In2O3 barrier layers, we conducted several device measurements, including transient photovoltage experiments and capacitance measurements, as well as density functional theory (DFT) studies. Our results suggest that the VOC gains observed in the first 20 ALD cycles are due to both a surface dipole that pulls up the TiO2 conduction band and recombination suppression. After 30 ALD cycles, however, both effects are reversed: the surface dipole of the In2O3 layer reverses direction, lowering the TiO 2 conduction band, and mid-bandgap states introduced by In 2O3 accelerate recombination, leading to a reduced V OC. © 2013 American Chemical Society.

  3. Superoxide Complex [W4O12(O2')]:A Theoretical Study

    Institute of Scientific and Technical Information of China (English)

    WANG Bin; ZHANG Xian-Hui; HUANG Xin; ZHANG Yong-Fan

    2008-01-01

    Extensive DFT calculations are performed to optimize the geometric structures of O-rich tungsten oxide clusters, to simulate the PES spectra, and to analyze the chemical bonding. The ground-state structure of W4O14- is best considered as W4O12(O2-), containing a side-on bound superoxide ligand. The current study indicates that the extra electron in W4O12- is capable of activating dioxygen by non-dissociative electron transfer (W 5d→O2 π*), and the anionic clusters can be viewed as models for reduced defect sites on tungsten oxide surfaces for the chemisorption of O2.

  4. Preparation of nanometer complex oxide of CexZr1-xO2 by mechanically activated solid state chemical reaction%机械力活化固相化学反应法制备CexZr1-xO2纳米复合氧化物

    Institute of Scientific and Technical Information of China (English)

    郑育英; 黄慧民; 黄世炎; 孙明

    2008-01-01

    Nanometer cerium-zirconium oxide solution Ce1-x ZrxO2 was synthesized by mechanically activated solid state re-action at middle-low temperatures, with Ce2(CO3)3, ZrOC12-8H2O and H2C2O4.2H2O as raw materials. The crystal structureand microstructure of the nanometer Ce1-xZrxO2 were studied with X-ray diffractometry (XRD) and transmission electronmicroscope (TEM). The results show that the product is single-cubic-phase solid solution with an average crystal size 19.64nm. In this article, the influence of surface active agent is also evaluated. Mechanically activated solid state reaction for thepreparation of Ce1-xZrxO2 is a new technique of green chemistry without solvent and waste.

  5. A Rigorous Investigation on the Ground State of the Penson-Kolb Model

    Institute of Scientific and Technical Information of China (English)

    YANG Kai-Hua; TIAN Guang-Shan; HAN Ru-Qi

    2003-01-01

    By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model.However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q = 0. Our results support the equivalence between these models.

  6. Bott periodicity for Z2 symmetric ground states of gapped free-fermion systems

    CERN Document Server

    Kennedy, Ricardo

    2014-01-01

    Building on the symmetry classification of disordered fermions, we give a proof of the proposal by Kitaev, and others, for a "Bott clock" topological classification of free-fermion ground states of gapped systems with symmetries. Our approach differs from previous ones in that (i) we work in the standard framework of Hermitian quantum mechanics over the complex numbers, (ii) we directly formulate a mathematical model for ground states rather than spectrally flattened Hamiltonians, and (iii) we use homotopy-theoretic tools rather than K-theory. Key to our proof is a natural transformation that squares to the standard Bott map and relates the ground state of a d-dimensional system in symmetry class s to the ground state of a (d+1)-dimensional system in symmetry class s+1. This relation gives a new vantage point on topological insulators and superconductors.

  7. Trajectory approach to the Schrödinger–Langevin equation with linear dissipation for ground states

    Energy Technology Data Exchange (ETDEWEB)

    Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

    2015-11-15

    The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.

  8. Exact ground-state phase diagrams for the spin-3/2 Blume Emery Griffiths model

    Science.gov (United States)

    Canko, Osman; Deviren, Bayram; Keskin, Mustafa

    2008-05-01

    We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and Jnon-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.

  9. Vacuum polarization screening corrections to the ground state energy of two-electron ions

    CERN Document Server

    Artemiev, A N; Yerokhin, V A

    1997-01-01

    Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.

  10. Precision study of ground state capture in the 14N(p,gamma)15O reaction

    CERN Document Server

    Marta, M; Gyurky, Gy; Bemmerer, D; Broggini, C; Caciolli, A; Corvisiero, P; Costantini, H; Elekes, Z; Fülöp, Z; Gervino, G; Guglielmetti, A; Gustavino, C; Imbriani, G; Junker, M; Kunz, R; Lemut, A; Limata, B; Mazzocchi, C; Menegazzo, R; Prati, P; Roca, V; Rolfs, C; Romano, M; Alvarez, C Rossi; Somorjai, E; Straniero, O; Strieder, F; Terrasi, F; Trautvetter, H P; Vomiero, A

    2008-01-01

    The rate of the hydrogen-burning carbon-nitrogen-oxygen (CNO) cycle is controlled by the slowest process, 14N(p,gamma)15O, which proceeds by capture to the ground and several excited states in 15O. Previous extrapolations for the ground state contribution disagreed by a factor 2, corresponding to 15% uncertainty in the total astrophysical S-factor. At the Laboratory for Underground Nuclear Astrophysics (LUNA) 400 kV accelerator placed deep underground in the Gran Sasso facility in Italy, a new experiment on ground state capture has been carried out at 317.8, 334.4, and 353.3 keV center-of-mass energy. Systematic corrections have been reduced considerably with respect to previous studies by using a Clover detector and by adopting a relative analysis. The previous discrepancy has been resolved, and ground state capture no longer dominates the uncertainty of the total S-factor.

  11. Theory of sodium ordering in NaxCoO2

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Peihong; Capaz, Rodrigo B.; Cohen, Mrvin L.; Louie, StevenG.

    2005-01-15

    The ordering of Na ions in NaxCoO2 is investigated systemically by combining detailed density functional theory (DFT) studies with model calculations. Various ground state ordering patterns are identified, and they are in excellent agreement with available experimental results. Our results suggest that the primary driving force for the Na ordering is the screened Coulomb interaction among Na ions. Possible effects of the Na ordering on the electronic structure of the CoO2 layer are discussed. We propose that the nonexistence of a charge ordered insulating state at x = 2/3 is due to the lack of a commensurate Na ordering pattern, whereas an extremely stable Na ordering at x = 0.5 enhances the charge ordering tendency, resulting in an insulating state as observed experimentally.

  12. Determination of interface states and their time constant for Au/SnO2/n-Si (MOS) capacitors using admittance measurements

    Institute of Scientific and Technical Information of China (English)

    H.M.Baran; A.Tataro(g)lu

    2013-01-01

    The frequency dependence of admittance measurements (capacitance-voltage (C-V) and conductance-voltage (G/ω-V)) of Au/SnO2/n-Si (MOS) capacitors was investigated by taking into account the effects of the interface states (Nss) and series resistance (Rs) at room temperature.Admittance measurements were carried out in frequency and bias voltage ranges of 1 kHz-1 MHz and (-5 V)-(+9 V),respectively.The values of Nss and Rs were determined by using a conductance method and estimating from the admittance measurements of the MOS capacitors.At low frequencies,the interface states can follow the AC signal and yield excess capacitance and conductance.In addition,the parallel conductance (Gp/ω)versus log(f) curves at various voltages include a peak due to the presence of interface states.It is observed that the Nss and their time constant (τ) range from 1.23 × 1012 eV-1.cm-2 to 1.47 × 1012 eV-1 cm-2 and from 7.29 × 10-5 s to 1.81 × 10-5 s,respectively.

  13. Facile fabrication of all-solid-state flexible interdigitated MnO2 supercapacitor via in-situ catalytic solution route

    Science.gov (United States)

    Long, Xiao; Zeng, Zhigang; Guo, Erjuan; Shi, Xiaobo; Zhou, Haijun; Wang, Xiaohong

    2016-09-01

    With the rapid development of wearable and portable electronics, the demand for all-solid-state flexible energy storage devices with high performance, long-term cycling stability and bending stability has been aroused. Physical and chemical method for preparing thin-film materials has enabled planar flexible supercapacitors (SCs) to be fabricated for a variety of applications. In this work, we report on the facile fabrication of an all-solid-state flexible interdigitated supercapacitor with a convenient and efficient two-step method. 3-D nanostructured α-MnO2 has been prepared on the surface of interdigitated Pt metal pattern on polyethylene terephthalate (PET) substrate as high-performance electrode material via in-situ catalytic solution route without any assistance of template or surfactant. The SCs are fabricated with PVA/H3PO4 as solid-state electrolyte, which exhibited good electrochemical performance with areal capacitance as much as 20 mF cm-2 at a scan rate of 10 mV s-1, relatively high energy density (3.6 × 10-7 Wh cm-2-1.9 × 10-6 Wh cm-2) and power density (9 × 10-5 W cm-2-1.6 × 10-4 W cm-2), and excellent long-term cycling stability with capacitance retention of 82.2% (10,000 times charge and discharge), and bending stability with capacitance retention of 89.6%.

  14. Triblock-Terpolymer-Directed Self-Assembly of Mesoporous TiO2: High-Performance Photoanodes for Solid-State Dye-Sensitized Solar Cells

    KAUST Repository

    Docampo, Pablo

    2012-04-30

    A new self-assembly platform for the fast and straightforward synthesis of bicontinuous, mesoporous TiO 2 films is presented, based on the triblock terpolymer poly(isoprene - b - styrene - b - ethylene oxide). This new materials route allows the co-assembly of the metal oxide as a fully interconnected minority phase, which results in a highly porous photoanode with strong advantages over the state-of-the-art nanoparticle-based photoanodes employed in solidstate dye-sensitized solar cells. Devices fabricated through this triblock terpolymer route exhibit a high availability of sub-bandgap states distributed in a narrow and low enough energy band, which maximizes photoinduced charge generation from a state-of-the-art organic dye, C220. As a consequence, the co-assembled mesoporous metal oxide system outperformed the conventional nanoparticle-based electrodes fabricated and tested under the same conditions, exhibiting solar power-conversion efficiencies of over 5%. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Ground-state entanglement in a three-spin transverse Ising model with energy current

    Institute of Scientific and Technical Information of China (English)

    Zhang Yong; Liu Dan; Long Gui-Lu

    2007-01-01

    The ground-state entanglement associated with a three-spin transverse Ising model is studied. By introducing an energy current into the system, a quantum phase transition to energy-current phase may be presented with the variation of external magnetic field; and the ground-state entanglement varies suddenly at the critical point of quantum phase transition. In our model, the introduction of energy current makes the entanglement between any two qubits become maximally robust.

  16. Expectation values of single-particle operators in the random phase approximation ground state.

    Science.gov (United States)

    Kosov, D S

    2017-02-07

    We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.

  17. Ground-State Density Profiles of One-Dimensional Bose Gases with Anisotropic Transversal Confinement

    Institute of Scientific and Technical Information of China (English)

    HAO Ya-Jiang

    2011-01-01

    We investigate the ground-state density distributions of interacting one-dimensional Bose gases with anisotropic transversal confinement.Combining the exact ground state energy density of homogeneous bose gases with local density approximation,we determine the density distribution in each interacting regime for different anisotropic parameters.It is shown that the transversal anisotropic parameter changes the density distribution obviously,and the observed density profiles on each orientation exhibit a difference of a factor.

  18. Hyperfine splitting of the dressed hydrogen atom ground state in non-relativistic QED

    CERN Document Server

    Amour, L

    2010-01-01

    We consider a spin-1/2 electron and a spin-1/2 nucleus interacting with the quantized electromagnetic field in the standard model of non-relativistic QED. For a fixed total momentum sufficiently small, we study the multiplicity of the ground state of the reduced Hamiltonian. We prove that the coupling between the spins of the charged particles and the electromagnetic field splits the degeneracy of the ground state.

  19. Hyperfine splitting in non-relativistic QED: uniqueness of the dressed hydrogen atom ground state

    CERN Document Server

    Amour, Laurent

    2011-01-01

    We consider a free hydrogen atom composed of a spin-1/2 nucleus and a spin-1/2 electron in the standard model of non-relativistic QED. We study the Pauli-Fierz Hamiltonian associated with this system at a fixed total momentum. For small enough values of the fine-structure constant, we prove that the ground state is unique. This result reflects the hyperfine structure of the hydrogen atom ground state.

  20. Universal Wave Function Overlap and Universal Topological Data from Generic Gapped Ground States

    OpenAIRE

    2014-01-01

    We propose a way -- universal wave function overlap -- to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data should fully characterize the topological orders with gapped or gapless boundary. For non-chiral topological orders in 2+1D, this universal topological data consist of two matrices, $S$ and $T$, which generate a projective representation of $SL(2,\\mathbb Z)$ on the degenerate ground state Hilbert space on ...

  1. Relationship Between the Shape of Suspension Particle and Ground State Structure of Electrorheological Solid

    Institute of Scientific and Technical Information of China (English)

    WU Feng; HE Pei; CHEN Zu-Yao; JIANG Wan-Quan

    2000-01-01

    The effect of the shape of suspension particle in electrorheological (ER) fluid on the ground state structure of ER solid is discussed. The results of computation show that the ground state structure will change with the shape of suspension particle. This phenomenon is a kind of phase transitions that takes the shape factors of suspension particle as tuning parameters. The variation-value of interaction energy of the lattice structure of ER solid with the shape factors of suspension particle is sometimes noticeable.

  2. Expectation values of single-particle operators in the random phase approximation ground state

    Science.gov (United States)

    Kosov, D. S.

    2017-02-01

    We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.

  3. Radical reactions of diamine bis(phenolate) vanadium(iii) complexes. Solid state binding of O2 to form a vanadium(v) peroxo complex.

    Science.gov (United States)

    Barroso, Sónia; Coelho, Ana M; Adão, Pedro; Calhorda, Maria José; Martins, Ana M

    2017-07-25

    [VCl3(THF)3] reacted with the sodium salt of a tripodal diamine bisphenolate ligand precursor Na2L2 to give a paramagnetic d(2) complex [V(L2)Cl] (2). The reaction of 2 with oxygen is strongly dependent on the experimental conditions, affording [VO(L2)Cl] (6) or [V(η(2)-O2)(L2)Cl] (7). The formation of 7 involves the direct addition of O2 to V(iii) in the solid state with oxidation to V(v) without significantly disturbing the structure of 2. DFT calculations showed that compound 7 is an intermediate in the formation of 6 from 2. The reaction involves the cleavage of the η(1)-O-O bond in a proposed dimeric species. The overall reaction of 2 moles of vanadium(iii), complex 2, and one mole of O2 to yield two moles of product 6 is a favourable process with ΔG298 = -38.3 kcal mol(-1). 7 is the first non-oxido peroxidovanadium(v) complex obtained directly from the reaction of a crystal and the second example of a structurally characterized complex of that type. Reactions of V(L1)Cl (1) and V(L2)Cl (2) with one equivalent of the nitroxyl radical TEMPO in toluene also result in the formation of oxido V(v) complexes, VO(L1)Cl (5) and VO(L2)Cl (6). The reaction of VO(O(i)Pr)3 with Na2L2 afforded [VO(L2)(O(i)Pr)] (8) in high yield. A major isomer having the V[double bond, length as m-dash]O moiety in the equatorial plane was characterised by X-ray diffraction although solution NMR data showed the presence of a minor species with the oxido ligand trans to the tripodal nitrogen, as in 6. Complexes 6 and 8 are very active and selective sulfoxidation catalysts of thioanisole, but no enantiomeric excess was obtained.

  4. Patterns of the ground states in the presence of random interactions: nucleon systems

    CERN Document Server

    Zhao, Y M; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O

    2004-01-01

    We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular we present probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory framework) quadrupole moments and $\\alpha$ clustering in the ground states. We find that the probability distribution for the parity of the ground states obtained by a two-body random ensemble simulates that of realistic nuclei: positive parity is dominant in the ground states of even-even nuclei while for odd-odd nuclei and odd-mass nuclei we obtain with almost equal probability ground states with positive and negative parity. In addition we find that for the ground states, assuming pure random interactions, low seniority is not favored, no dominance of positive values of spectroscopic quadrupole deformation, and no sign of $\\alpha$-cluster correlations, all in sharp contrast to realistic nuclei. Considering a mixture of a random and a realistic interaction, we observe a sec...

  5. Ground-State Phases of Anisotropic Mixed Diamond Chains with Spins 1 and 1/2

    Science.gov (United States)

    Hida, Kazuo

    2014-11-01

    The ground-state phases of anisotropic mixed diamond chains with spins 1 and 1/2 are investigated. Both single-site and exchange anisotropies are considered. We find the phases consisting of an array of uncorrelated spin-1 clusters separated by singlet dimers. Except in the simplest case where the cluster consists of a single S = 1 spin, this type of ground state breaks the translational symmetry spontaneously. Although the mechanism leading to this type of ground state is the same as that in the isotropic case, it is nonmagnetic or paramagnetic depending on the competition between two types of anisotropy. We also find the Néel, period-doubled Néel, Haldane, and large-D phases, where the ground state is a single spin cluster of infinite size equivalent to the spin-1 Heisenberg chain with alternating anisotropies. The ground-state phase diagrams are determined for typical sets of parameters by numerical analysis. In various limiting cases, the ground-state phase diagrams are determined analytically. The low-temperature behaviors of magnetic susceptibility and entropy are investigated to distinguish each phase by observable quantities. The relationship of the present model with the anisotropic rung-alternating ladder with spin-1/2 is also discussed.

  6. Synthesis of Nanophase α-PbO by Solid State Reaction and Its ce on MnO2 Electrode%α-PbO纳米粉体的固相合成及其对MnO2电极材料的改性作用

    Institute of Scientific and Technical Information of China (English)

    李娟; 龚良玉; 夏熙

    2001-01-01

    利用Pb(Ⅱ)盐与NaOH在室温下进行固相反应制备了纳米级a-PbO粉体(桔红色).借助X射线衍射、透射电镜测试对合成的纳米粉体试样的物理性质作了表征.初步探讨了反应机理.将合成的试样用于改性MnO2电极.1次深度放电测试结果表明,样品的掺杂量在1.25%~5.00%之间对MnO2有良好的改性效果,中等负荷放电时,纳米PbO改性的MnO2电极的放电容量比常粒径PbO改性的MnO2电极的放电容量高出20%以上,比纯国际1#电解锰样(γ-MnO2)的放电容量平均高出约50%,在重负荷放电时,改性MnO2电极的放电容量提高幅度更大.%Nanosize α-PbO particles were prepared by one-step solid state reaction of Pb (Ⅱ) com-pounds with NaOH at room temperature and characterized by XRD and TEM techniques. The forma-tion mechanism of nanophase materials was discussed. The α-PbO modified MnO2 electrodes were fab-ricated and their electrochemical properties were studied by using constant current deep dischargingtests. The results indicate that the optimal portions of α-PbO additives were 1.25~5.00%. Thedischarge capacity of the nanophase α-PbO modified MnO2 electrodes were in average 50% higher thanthat of International Common Sample No. 1 electrolytic manganese dioxide and 20% higher than thatof normal α-PbO particle modified MnO2 electrodes in middle load discharging. The most high dis-charge capacity was observed for modified MnO2 electrode at heavy load discharging.

  7. Alpha decay of {sup 184-224}Bi isotopes from the ground state and isomeric state

    Energy Technology Data Exchange (ETDEWEB)

    Santhosh, K.P.; Priyanka, B. [Kannur University, School of Pure and Applied Physics, Kerala (India)

    2013-12-15

    The {alpha} -decay half-lives for the favored and unfavored transitions of the isotopes of Bi (Z = 83) nuclei in the region 184 {<=}A {<=} 224, from both the ground state (g.s.) and the isomeric state (i.s.) have been studied systematically within the Coulomb and proximity potential model (CPPM). The half-lives have been evaluated using the experimental Q-values. The computed half-lives are compared with the experimental data and they are in good agreement. We have modified the assault frequency and redetermined the half-lives and they show a better agreement with the experimental value. The standard deviation of the logarithm of the half-life with the former assault frequency is found to be 1.234 and with the modified assault frequency, it is found to be 0.935. This reveals that the CPPM, with the modified deformation-dependent assault frequency is more apt for the alpha-decay studies. Using our model we could also demonstrate the influence of the N = 126, neutron shell closure in both parent and daughter nuclei on the alpha-decay half-lives. (orig.)

  8. Fabrication of Au nanoparticle/double-walled carbon nanotube film/TiO2 nanotube array/Ti heterojunctions with low resistance state for broadband photodetectors

    Science.gov (United States)

    Chen, Yan; Zhang, Guowei; Dong, Zhanmin; Wei, Jinquan; Zhu, Jia-Lin; Sun, Jia-Lin

    2017-03-01

    A broadband photodetector based on Au nanoparticle/double-walled carbon nanotube film/TiO2 nanotube array /Ti multilayer heterojunction structures has been fabricated. A pre-electroforming process at a voltage bias of 35 V was used to switch the photodetector from a high resistance state to a low resistance state. At a voltage bias of 1 V under 532-nm laser illumination in air, the photoresponsivity of the device reached 15.41 mA W-1, which is enhanced by approximately 1.91 times when compared with that of device before deposition of Au nanoparticles. In addition, in a vacuum under a voltage bias of 1 V, the photoresponsivity of the device reached 23.29 mA W-1 and 6.85 mA W-1 at 532 nm and 1064 nm, respectively. The surface plasmon polaritons of the Au nanoparticles allowed extension of the sensitivity of the photosensitive regions into the mid-infrared range. The experimental results show that the device photoresponsivity reached 2.26 mA W-1 at a voltage bias of 1 V under 10.6-μm laser illumination in air.

  9. Phase diagrams, thermodynamic properties and sound velocities derived from a multiple Einstein method using vibrational densities of states: an application to MgO-SiO2

    Science.gov (United States)

    Jacobs, Michael H. G.; Schmid-Fetzer, Rainer; van den Berg, Arie P.

    2017-01-01

    In a previous paper, we showed a technique that simplifies Kieffer's lattice vibrational method by representing the vibrational density of states with multiple Einstein frequencies. Here, we show that this technique can be applied to construct a thermodynamic database that accurately represents thermodynamic properties and phase diagrams for substances in the system MgO-SiO2. We extended our technique to derive shear moduli of the relevant phases in this system in pressure-temperature space. For the construction of the database, we used recently measured calorimetric and volumetric data. We show that incorporating vibrational densities of states predicted from ab initio methods into our models enables discrimination between different experimental data sets for heat capacity. We show a general technique to optimize the number of Einstein frequencies in the VDoS, such that thermodynamic properties are affected insignificantly. This technique allows constructing clones of databases from which we demonstrate that the VDoS has a significant effect on heat capacity and entropy, and an insignificant effect on volume properties.

  10. Characterization of Sputter-Deposited LiCoO2 Thin Film Grown on NASICON-type Electrolyte for Application in All-Solid-State Rechargeable Lithium Battery.

    Science.gov (United States)

    Kim, Hee-Soo; Oh, Yoong; Kang, Ki Hoon; Kim, Ju Hwan; Kim, Joosun; Yoon, Chong Seung

    2017-05-17

    All-solid-state Li-rechargeable batteries using a 500 nm-thick LiCoO2 (LCO) film deposited on two NASICON-type solid electrolyte substrates, LICGC (OHARA Inc.) and Li1.3Al0.3Ti1.7(PO4)3 (LATP), are constructed. The postdeposition annealing temperature prior to the cell assembly is critical to produce a stable sharp LCO/electrolyte interface and to develop a strong crystallographic texture in the LCO film, conducive to migration of Li ions. Although the cells deliver a limited discharge capacity, the cells cycled stably for 50 cycles. The analysis of the LCO/electrolyte interfaces after cycling demonstrates that the sharp interface, once formed by proper thermal annealing, will remain stable without any evidence for contamination and with minimal intermixing of the constituent elements during cycling. Hence, although ionic conductivity of the NASICON-type solid electrolyte is lower than that of the sulfide electrolytes, the NACSICON-type electrolytes will maintain a stable interface in contact with a LCO cathode, which should be beneficial to improving the capacity retention as well as the rate capability of the all-solid state cell.

  11. Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

    CERN Document Server

    Suo, Bingbing; Han, Huixian

    2014-01-01

    We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest states for four spin-orbit components 1/2, 3/2, 5/2, and 7/2 are calculated intensively to clarify the ground state of IrO. Our calculation suggests that the ground state is of 1/2 spin-orbit component, which is highly mixed with $^4\\Sigma^-$ and $^2\\Pi$ states in $\\Lambda-S$ notation. The two low-lying states of the 5/2 and 7/2 spin-orbit components are nearly degenerate with the ground state and locate only 234 and 260 cm$^{-1}$ above, respectively. The equilibrium bond length 1.712 \\AA \\ and harmonic vibrational frequency 903 cm$^{-1}$ of the 5/2 spin-orbit component are close to the experimental measurement of 1.724 \\AA \\ and 909 cm$^{-1}$, which suggests the 5/2 state should be the low-lying state contributed to spectra in experimental study. Moreover, the electronic states that give rise to the observed trans...

  12. Ordered ground states of metallic hydrogen and deuterium

    Science.gov (United States)

    Ashcroft, N. W.

    1981-01-01

    The physical attributes of some of the more physically distinct ordered states of metallic hydrogen and metallic deuterium at T = 0 and nearby are discussed. The likelihood of superconductivity in both is considered with respect to the usual coupling via the density fluctuations of the ions.

  13. Ground-Water Recharge in Humid Areas of the United States--A Summary of Ground-Water Resources Program Studies, 2003-2006

    Science.gov (United States)

    Delin, Geoffrey N.; Risser, Dennis W.

    2007-01-01

    Increased demands on water resources by a growing population and recent droughts have raised awareness about the adequacy of ground-water resources in humid areas of the United States. The spatial and temporal variability of ground-water recharge are key factors that need to be quantified to determine the sustainability of ground-water resources. Ground-water recharge is defined herein as the entry into the saturated zone of water made available at the water-table surface, together with the associated flow away from the water table within the saturated zone (Freeze and Cherry, 1979). In response to the need for better estimates of ground-water recharge, the Ground-Water Resources Program (GWRP) of the U.S. Geological Survey (USGS) began an initiative in 2003 to estimate ground-water recharge rates in the relatively humid areas of the United States.

  14. Determination and Comparison of Carbonyl Stretching Frequency of a Ketone in Its Ground State and the First Electronic Excited State

    Science.gov (United States)

    Bandyopadhyay, Subhajit; Roy, Saswata

    2014-01-01

    This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…

  15. Determination and Comparison of Carbonyl Stretching Frequency of a Ketone in Its Ground State and the First Electronic Excited State

    Science.gov (United States)

    Bandyopadhyay, Subhajit; Roy, Saswata

    2014-01-01

    This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…

  16. Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.

    Science.gov (United States)

    Dai, Yan-Wei; Cho, Sam Young; Batchelor, Murray T; Zhou, Huan-Qiang

    2014-06-01

    We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS ground state of the system, can detect q-fold degenerate ground states for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate ground states exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).

  17. Development of 3D Urchin-Shaped Coaxial Manganese Dioxide@Polyaniline (MnO2@PANI) Composite and Self-Assembled 3D Pillared Graphene Foam for Asymmetric All-Solid-State Flexible Supercapacitor Application.

    Science.gov (United States)

    Ghosh, Kalyan; Yue, Chee Yoon; Sk, Md Moniruzzaman; Jena, Rajeeb Kumar

    2017-05-10

    We have fabricated high-energy-density all-solid-state flexible asymmetric supercapacitor by using a facile novel 3D hollow urchin-shaped coaxial manganese dioxide@polyaniline (MnO2@PANI) composite as positive electrode and 3D graphene foam (GF) as negative electrode materials with polyvinyl alcohol (PVA)/KOH gel electrolyte. The coaxial MnO2@PANI composite was fabricated by hydrothermal route followed by oxidation without use of an external oxidant. The formation mechanism of the 3D hollow MnO2@PANI composite occurs first by nucleation and growth of the MnO2 crystal species via dissolution-recrystallization and oriented attachment mechanisms followed by the oxidation of aniline monomers on the MnO2 crystalline template. The self-assembled 3D graphene block was synthesized by hydrothermal route using vitamin C as a reducing agent. The microstructures of the composites are analyzed by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy. The morphology is characterized by field-emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM), which clearly showed the formation of urchin-shaped coaxial MnO2@PANI composite. The electrochemical studies are explored by cyclic voltammetry, electrochemical impedance spectrometry, and cyclic charge-discharge tests. The symmetric all-solid-state flexible MnO2@PANI//MnO2@PANI and GF//GF supercapacitors exhibit the specific capacitance of 129.2 and 82.1 F g(-1) at 0.5 A/g current density, respectively. The solid-state asymmetric supercapacitor shows higher energy density (37 Wh kg(-1)) with respect to the solid-state symmetric supercapacitors MnO2@PANI//MnO2@PANI and GF//GF, where the obtained energy density are found to be 17.9 and 11.4 Wh kg(-1), respectively, at 0.5 A/g current density. Surprisingly, the asymmetric supercapacitor shows a high energy density of 22.3 Wh kg(-1) at a high current density of 5 A g(-1). The solid-state asymmetric supercapacitor shows a

  18. Methods and Indicators for Assessment of Regional Ground-Water Conditions in the Southwestern United States

    Science.gov (United States)

    Tillman, Fred D; Leake, Stanley A.; Flynn, Marilyn E.; Cordova, Jeffrey T.; Schonauer, Kurt T.; Dickinson, Jesse E.

    2008-01-01

    Monitoring the status and trends in the availability of the Nation's ground-water supplies is important to scientists, planners, water managers, and the general public. This is especially true in the semiarid to arid southwestern United States where rapid population growth and limited surface-water resources have led to increased use of ground-water supplies and water-level declines of several hundred feet in many aquifers. Individual well observations may only represent aquifer conditions in a limited area, and wells may be screened over single or multiple aquifers, further complicating single-well interpretations. Additionally, changes in ground-water conditions may involve time scales ranging from days to many decades, depending on the timing of recharge, soil and aquifer properties, and depth to the water table. The lack of an easily identifiable ground-water property indicative of current conditions, combined with differing time scales of water-level changes, makes the presentation of ground-water conditions a difficult task, particularly on a regional basis. One approach is to spatially present several indicators of ground-water conditions that address different time scales and attributes of the aquifer systems. This report describes several methods and indicators for presenting differing aspects of ground-water conditions using water-level observations in existing data-sets. The indicators of ground-water conditions developed in this study include areas experiencing water-level decline and water-level rise, recent trends in ground-water levels, and current depth to ground water. The computer programs written to create these indicators of ground-water conditions and display them in an interactive geographic information systems (GIS) format are explained and results illustrated through analyses of ground-water conditions for selected alluvial basins in the Lower Colorado River Basin in Arizona.

  19. The ground electronic state of KCs studied by Fourier transform spectroscopy

    Science.gov (United States)

    Ferber, R.; Klincare, I.; Nikolayeva, O.; Tamanis, M.; Knöckel, H.; Tiemann, E.; Pashov, A.

    2008-06-01

    We present here the first analysis of laser induced fluorescence (LIF) of the KCs molecule obtaining highly accurate data and perform a direct potential construction for the X 1Σ+ ground state in a wide range of internuclear distances. KCs molecules were produced by heating a mixture of K and Cs metals in a heat pipe at a temperature of about 270 °C. KCs fluorescence was induced by different laser sources: the 454.5, 457.9, 465.8, and 472.7 nm lines of an Ar+ laser, a dye laser with Rhodamine 6G dye (excitation at around 16 870 cm-1), and 850 and 980 nm diode lasers (11 500-11 900 and 10 200-10 450 cm-1 tuning ranges, respectively). The LIF to the ground state was recorded by a Bruker IFS-125HR Fourier transform spectrometer with a spectral resolution of 0.03 cm-1. Particularly, by applying the 850 nm laser diode we were able to observe LIF progressions to very high vibrational levels of the ground state close to the dissociation limit. The present data field contains 7226 term values for the ground state X 1Σ+ and covers a range from v''=0 to 97 with J'' varying from 12 to 209. More than 10 000 fluorescence lines were used to fit the ground state potential energy curve via the inverted perturbation approach procedure. The present empirical potential extends up to approximately 12.6 A˚ and covers more than 99% of the potential well depth, it describes most of the spectral lines with an accuracy of about 0.003 cm-1 and yields a dissociation energy of 4069.3+/-1.5 cm-1 for the ground state X 1Σ+. First observations of the triplet ground state a 3Σ+ of KCs are presented, and preliminary values of few main molecular constants could be derived.

  20. Exponentially Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians

    Science.gov (United States)

    Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G.

    2017-02-01

    We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009), 10.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.

  1. 菁类染料敏化的固态纳米TiO2光电化学电池%A Solid-state Unsymmetrical Cyanine Dye Sensitized Nanoporous TiO2 Photoelectrochemical Cell

    Institute of Scientific and Technical Information of China (English)

    张莉; 任焱杰; 张正诚; 方世碧; 田禾; 蔡生民

    2001-01-01

    染料敏化TiO2光电化学电池具有较高的能量转换效率,价格仅为传统单晶硅太阳能电池的1/10,成为半导体光电化学领域的研究热点[1-4]。但该类电池内的电解液可流动,造成电池密封困难,限制其实用化。针对这一问题,采用无机p-型半导体材料[5,6]和高分子导体等电解液替代物组装固态光电化学电池成为该领域的新的研究方向[7-9]。我们[10]用凝胶网络高分子电解质组装成固态电池,取得了令人满意的结果。电池中原使用的敏化剂是顺二硫氰根-双(2,2′-联吡啶-4,4′-二羧酸)合钌(Ⅱ)(cis-bis)(thiocyanato)bis(2,2′-bipyridyl-4,4′-dicarboxylate)ruthenium(Ⅱ),其价格昂贵,合成路线复杂。本文用自合成的、价格低廉的纯有机不对称菁类染料(Cyanine dye,以下简称为CD)敏化TiO2电极和基于聚氧乙烯(PEO)的凝胶网络高分子电解质组装成固态电池,并研究了所得固态电池的光电转换性能。

  2. Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    WANGAn-Mei; XIEWen-Fang

    2005-01-01

    We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matr/x. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.

  3. Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    WANG An-Mei; XIE Wen-Fang

    2005-01-01

    We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matrix. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.

  4. Vacuum polarization in the ground states of bi-muonic helium atoms

    Science.gov (United States)

    Frolov, Alexei M.

    2004-11-01

    The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 11(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic 3Heμ2 and 4Heμ2 atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 11(S = 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.

  5. 基于LiCo0.8M0.2O2(M=Ni,Zr)薄膜的全固态薄膜锂电池%Physical and Electrochemical Characterization of LiCo0.8M0.2O2 (M=Ni,Zr) Cathode Films for All-solid-state Rechargeable Thin-film Lithium Batteries

    Institute of Scientific and Technical Information of China (English)

    李驰麟; 刘文元; 傅正文

    2006-01-01

    LiCo0.8M0.2O2 (M=Ni,Zr) films were fabricated by radio frequency sputtering deposition combined with conventional annealing methods. The structures of the films were characterized with X-ray diffraction (XRD),Raman spectroscopy and scanning electron microscopy (SEM) techniques. It was shown that the 700 ℃annealed LiCo0.8M0.2O2 has an α-NaFeO2-like layered structure. All-solid-state thin-film batteries (TFBs)were fabricated with these films as the cathode and their electrochemical performances were evaluated. It was found that doping of electrochemically active Ni and inactive Zr has different effects on the structural and electrochemical properties of the LiCoO2 cathode films. Ni doping increases the discharge capacity of the film while Zr doping improves its cycling stability.%用射频磁控溅射结合传统退火的方法制备LiCo0.8M0.2O2(M=Ni,Zr)阴极薄膜X射线衍射、拉曼光谱、扫描电子显微镜等手段表征了不同掺杂的LiCo0.8M0.2O2薄膜.结果显示,700 ℃退火的LiCo0.8M0.2O2薄膜具有类似Q-NaFeO2的层状结构.通过对不同掺杂锂钴氧阴极的全同态薄膜钮电池Li/LiPON/LiCo0.8M0.2O2的电化学性能研究表明,电化学活性元素Ni的掺杂使全固态电池具有更大的放电容量(56 μAh/cm2,μm),而非电化学活性元素Zr的掺杂使全固态电池具有更好的循环稳定性.

  6. Spin-Orbit Coupling Controlled J =3 /2 Electronic Ground State in 5 d3 Oxides

    Science.gov (United States)

    Taylor, A. E.; Calder, S.; Morrow, R.; Feng, H. L.; Upton, M. H.; Lumsden, M. D.; Yamaura, K.; Woodward, P. M.; Christianson, A. D.

    2017-05-01

    Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Here we report resonant inelastic x-ray scattering measurements of the transition metal oxides Ca3 LiOsO6 and Ba2 YOsO6 , which reveals a dramatic spitting of the t2 g manifold. We invoke an intermediate coupling approach that incorporates both spin-orbit coupling and electron-electron interactions on an even footing and reveal that the ground state of 5 d3-based compounds, which has remained elusive in previously applied models, is a novel spin-orbit entangled J =3 /2 electronic ground state. This work reveals the hidden diversity of spin-orbit controlled ground states in 5 d systems and introduces a new arena in the search for spin-orbit controlled phases of matter.

  7. Exact many-electron ground states on the diamond Hubbard chain

    Science.gov (United States)

    Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

    2008-03-01

    Exact ground states of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism, correlation induced metallic, half-metallic, or insulating behavior [1]. The properties of these ground states can be tuned by changing the magnetic flux, local potentials, or electron density.The results show that the studied simple one-dimensional structure displays remarkably complex physical properties. The virtue of tuning different ground states through external parameters points to new possibilities for the design of electronic devices which can switch between insulating or conducting and nonmagnetic or (fully or partially spin polarized) ferromagnetic states, open new routes for the design of spin-valve devices and gate induced ferromagnetism. [1] Z. Gulacsi, A. Kampf, D. Vollhardt, Phys. Rev. Lett. 99, 026404(2007).

  8. The formation and stability of the superoxide radical (O2-) on rock-forming minerals: Band gaps, hydroxylation state, and implications for Mars oxidant chemistry

    Science.gov (United States)

    Zent, Aaron P.; Ichimura, Andrew S.; Quinn, Richard C.; Harding, Heather K.

    2008-09-01

    We have examined the generation and stability of O2 - on TiO2 and albite, a common Na feldspar. We were not able to produce thermally stable superoxide on albite, in contrast to the results of Yen et al., who reported the generation of O2 - that was stable up to 200°C on labradorite, another common feldspar. The superoxide radical did form under UV irradiation at 77 K on albite that was not dehydrated but decayed rapidly at room temperature. On dehydrated albite, no superoxide signal was observed. We studied the kinetics of O2 - decomposition on hydrated albite and derived an activation energy, E a = 15.2 kJ/mol. Assuming pseudo first-order kinetics, a simple thermal model of Mars' regolith demonstrates that the surface O2 - population does not go to zero overnight; superoxide extinction at the surface is only complete when the seasonal CO2 cap covers the surface and surface photolysis is inhibited. Depending on the specific quantum efficiency of the e-/h+ generation process, a finite, non-equilibrium population of O2 - should be observable on Martian surface materials throughout the Martian year. However, on the basis of our inability to generate stable O2 - on hydrated albite via direct UV irradiation, we do not believe that this mechanism is capable of explaining the O2 release in the Viking Gas Exchange (GEx) results, since O2 release in that case was observed even after samples had been stored for 143 sols in the dark at 10°C, then heated to 145°C for 3 hours. At least two other potential pathways to the generation of O2 - are identified in this article. The first possibility is that metal oxides common on the Martian surface, particularly hematite, may be photoactive on Mars and play a role analogous to TiO2 in surface catalysis. Secondly, we found that superoxide that formed during the sorption or drying of a 1% H2O2 solution on TiO2, and potentially other oxides seems to be stable indefinitely.

  9. Observation of autoionization in O 2 by an electron-electron coincidence method

    Science.gov (United States)

    Doering, J. P.; Yang, J.; Cooper, J. W.

    1995-01-01

    A strong transition to an autoionizing stata has been observed in O 2 at 16.83 ± 0.11 eV by means of a new electron-electron conincidence method. The method uses the fact that electrons arising from autoionizing states appear at a constant energy loss corresponding to the excitation energy of the autoionizing state rather than at a constant ionization potential as do electrons produced by direct ionization. Comparison of the present data with previous photoionization studies suggests that the autoionizing O 2 state is the same state deduced to be responsible for abnormal vibrational intensities in the O 2+X 2Πg ground state when 16.85 eV Ne(I) photons are used. These electron-electron coincidence experiments provide a direct new method for the study of autoionization produced by electron impact.

  10. Ground-state energy of the q-state Potts model: The minimum modularity.

    Science.gov (United States)

    Lee, J S; Hwang, S; Yeo, J; Kim, D; Kahng, B

    2014-11-01

    A wide range of interacting systems can be described by complex networks. A common feature of such networks is that they consist of several communities or modules, the degree of which may quantified as the modularity. However, even a random uncorrelated network, which has no obvious modular structure, has a finite modularity due to the quenched disorder. For this reason, the modularity of a given network is meaningful only when it is compared with that of a randomized network with the same degree distribution. In this context, it is important to calculate the modularity of a random uncorrelated network with an arbitrary degree distribution. The modularity of a random network has been calculated [Reichardt and Bornholdt, Phys. Rev. E 76, 015102 (2007)PLEEE81539-375510.1103/PhysRevE.76.015102]; however, this was limited to the case whereby the network was assumed to have only two communities, and it is evident that the modularity should be calculated in general with q(≥2) communities. Here we calculate the modularity for q communities by evaluating the ground-state energy of the q-state Potts Hamiltonian, based on replica symmetric solutions assuming that the mean degree is large. We found that the modularity is proportional to 〈sqrt[k]〉/〈k〉 regardless of q and that only the coefficient depends on q. In particular, when the degree distribution follows a power law, the modularity is proportional to 〈k〉^{-1/2}. Our analytical results are confirmed by comparison with numerical simulations. Therefore, our results can be used as reference values for real-world networks.

  11. EFFECTS OF PH ON AGGLOMERATION STATE OF Al2O3 – ZrO2 (ZTA NANOCOMPOSITE POWDERS SYNTHESIZED BY TARTARIC GEL METHOD

    Directory of Open Access Journals (Sweden)

    Mustafa Tuncer

    2012-07-01

    Full Text Available Alumina – 20 vol% zirconia (ZTA nanocomposites were synthesized by the tartaric acid sol-gel method. The precursors gelled from solutions at different pH were prepared and then calcined from 1000 to 1500°C. Surface area measurement (BET, X-ray diffraction (XRD, scanning electron microscopy (SEM and transmission electron microscopy (TEM were used to characterize the synthesized powders. Control of agglomeration state was carried out by changing the pH of the solution. Weakly agglomerated powders were obtained at pH=6, whereas the solution at pH=1 revealed hard agglomerated powders, (agglomeration degrees, N, were found to be 16425 at pH=1 and 102 at pH=6, respectively. The pH dependence of agglomeration was explained by the dissociation behavior of tartaric acid at various pH environments. XRD results showed that the powders have been fully tetragonal phase at 1000°C, while they exhibited tetragonal zirconia with minor monoclinic phase as well as a-Al2O3 at 1500°C. The presence of a-Al2O3 in the nanocrystalline composite contributes the wide range of temperature stability for t-ZrO2 up to 1500°C. TEM micrograph confirmed that alumina and zirconia were dispersed homogenously. Mechanical properties (hardness and indentation fracture toughness of sintered samples were also determined.

  12. AgInS2-ZnS Quantum Dots: Excited State Interactions with TiO2 and Photovoltaic Performance.

    Science.gov (United States)

    Kobosko, Steven M; Jara, Danilo H; Kamat, Prashant V

    2017-02-03

    Multinary quantum dots such as AgInS2 and alloyed AgInS2-ZnS are an emerging class of semiconductor materials for applications in photovoltaic and display devices. The nanocrystals of (AgInS2)x-(ZnS)1-x (for x = 0.67) exhibit a broad emission with a maximum at 623 nm and interact strongly with TiO2 nanostructures by injecting electrons from the excited state. The electron transfer rate constant as determined from transient absorption spectroscopy was 1.8 × 10(10) s(-1). The photovoltaic performance was evaluated over a period of a few weeks to demonstrate the stability of AgInS2-ZnS when utilized as sensitizers in solar cells. We report a power conversion efficiency of 2.25% of our champion cell 1 month after its fabrication. The limitations of AgInS2-ZnS nanocrystals in achieving greater solar cell efficiency are discussed.

  13. Construction of solid-state Z-scheme carbon-modified TiO2/WO3 nanofibers with enhanced photocatalytic hydrogen production

    Science.gov (United States)

    Hu, Junhua; Wang, Lijie; Zhang, Peng; Liang, Changhao; Shao, Guosheng

    2016-10-01

    Carbon-layer-coated TiO2/WO3 nanofibers (WTC) were fabricated by combining the electrospinning technique (for TiO2/WO3 nanofibers) and hydrothermal method (for carbon shell). The structure characterization results showed that TiO2/WO3 nanofibers (WT) were encased within an uniform carbon shell about 10 nm in thickness. By adjusting the content of WO3, the graphitization degree of carbon layer could be controlled, and the WTC nanofibers had remarkable light absorption in the visible region. Furthermore, the photoelectrochemical performance and photocatalytic activity were investigated systematically. As expected, the H2-generation rate of the as-prepared composite materials was greatly enhanced compared with pure TiO2 nanofibers (TNFs), TiO2/WO3 nanofibers (WT) and TiO2@carbon core/shell nanofibers (TC). The enhanced activities were mainly attributed to the multichannel-improved charge-carrier photosynthetic heterojunction system with the carbon layer on the surface of TiO2 as an electron collector and WO3 as a hole collector, leading to effective charge separation on these components, which were evidenced by photoluminescence spectroscopy (PL), electrochemical impedance spectroscopy (EIS) and photocurrent analysis. Besides, the addition of WO3 promoted the graphitization of carbon layer, which in turn improved transport of electrons in the carbon layer and also contributed to the performance improvement.

  14. Formation of oxygen vacancies and Ti3+ state in TiO2 thin film and enhanced optical properties by air plasma treatment

    Science.gov (United States)

    Bharti, Bandna; Kumar, Santosh; Lee, Heung-No; Kumar, Rajesh

    2016-08-01

    This is the first time we report that simply air plasma treatment can also enhances the optical absorbance and absorption region of titanium oxide (TiO2) films, while keeping them transparent. TiO2 thin films having moderate doping of Fe and Co exhibit significant enhancement in the aforementioned optical properties upon air plasma treatment. The moderate doping could facilitate the formation of charge trap centers or avoid the formation of charge recombination centers. Variation in surface species viz. Ti3+, Ti4+, O2‑, oxygen vacancies, OH group and optical properties was studied using X-ray photon spectroscopy (XPS) and UV-Vis spectroscopy. The air plasma treatment caused enhanced optical absorbance and optical absorption region as revealed by the formation of Ti3+ and oxygen vacancies in the band gap of TiO2 films. The samples were treated in plasma with varying treatment time from 0 to 60 seconds. With the increasing treatment time, Ti3+ and oxygen vacancies increased in the Fe and Co doped TiO2 films leading to increased absorbance; however, the increase in optical absorption region/red shift (from 3.22 to 3.00 eV) was observed in Fe doped TiO2 films, on the contrary Co doped TiO2 films exhibited blue shift (from 3.36 to 3.62 eV) due to Burstein Moss shift.

  15. Influence of Seed-layer to Orientation of TiO2 Nanorod Array and Interface State%种子层对TiO2纳米棒阵列取向生长及界面态的影响

    Institute of Scientific and Technical Information of China (English)

    袁占强; 庞山; 程轲; 刘兵; 王广君; 张兴堂; 杜祖亮

    2011-01-01

    Single crystal TiO2 nanorod arrays grown on FTO substrate were prepared by hydrothermal method.The morphology, structure and photoelectric property were investigated with scanning electron microscope (SEM), X-ray diffraction spectrum (XRD), ultraviolet-visible absorption spectrum (UV-Vis) and surface photovoltage spectrum( SPS), respectively. In the contraction of different arrays with different substrates we found that the FTO substrate had a decisive effect on the growth of nanorod arrays. The lattices of TiO2 seed layer and SnO2: F matched very well, which helped the epitaxial growth and the orientation of nanorod arrays.According to the field induced surface photovoltage spectroscopy, there was a band upward bending in TiO2 nanorods at the interface of TiO2 and FTO. Introducing seed layer into the process of growth can help the orientation of array, decrease the interface state greatly and provide the potential to increase the collection efficiency of carrier.%采用水热法制备了金红石相的单晶TiO2纳米棒阵列,利用扫描电子显微镜(SEM)、X射线衍射仪(XRD)、紫外-可见分光光度计(UV-Vis)以及表面光电压谱仪(SPS)研究了其形貌、结构以及光电性质.通过在不同生长基底上的对比实验发现,F掺杂SnO2导电玻璃基底和种子层对纳米棒阵列的生长起决定作用,TiO2种子层与SnO2∶F基底晶格匹配,有利于晶体外延生长,使TiO2纳米棒阵列的取向性更强.场调制表面光电压测量结果表明,金红石相的TiO2与基底界面处的能带向上弯曲,在FTO/TiO2界面存在大量界面态,这些界面态可能成为光生载流子的复合中心.实验结果表明,引入种子层不仅有利于TiO2纳米棒的取向生长,而且可极大地减少界面态,从而提高电荷的收集效率.

  16. Democratic Republic of Congo A Fertile Ground for Instability in the Great Lakes Region States

    Science.gov (United States)

    2017-06-09

    DEMOCRATIC REPUBLIC OF CONGO-A FERTILE GROUND FOR INSTABILITY IN THE GREAT LAKES REGION STATES A thesis presented to the Faculty of...From - To) AUG 2016 – JUNE 2017 4. TITLE AND SUBTITLE Democratic Republic of Congo-A Fertile Ground for Instability in the Great Lakes Region ...caused instability and chaos in the eastern provinces of the Congo, known as the Great Lakes Region . The DRC holds a strategic geographical position

  17. SiO2固态电解质中的质子特性对氧化物双电层薄膜晶体管性能的影响%Effects of protons within SiO2 solid-state electrolyte on performances of oxide electric-double-layer thin film transistor

    Institute of Scientific and Technical Information of China (English)

    郭文昊; 肖惠; 门传玲

    2015-01-01

    本文采用等离子体增强化学气相沉积技术(PECVD)在室温条件下制备了具有双电层效应的二氧化硅(SiO2)固体电解质薄膜,并以此SiO2薄膜作为栅介质制备了氧化铟锌(IZO)双电层薄膜晶体管。本文系统地研究了SiO2固体电解质中的质子特性对双电层薄膜晶体管性能的影响,研究结果表明,经过纯水浸泡的SiO2固体电解质薄膜可以诱导出较多的可迁移质子,因此表现出较大的双电层电容。由于SiO2固体电解质薄膜具有质子迁移特性,晶体管的转移特性曲线呈现出逆时针方向的洄滞现象,并且这一洄滞效应随着栅极电压扫描速率的增加而增大。进一步对薄膜晶体管的偏压稳定性进行测试,发现晶体管的阈值电压的变化遵循了拉升指数函数(stretched exponential function)关系。%SiO2-based solid state electrolyte films are deposited at room temperature by using the plasma-enhanced chemical vapor deposition (PECVD) technique. An electric-double-layer (EDL) effect has been observed. Then, indium-zinc-oxide thin-film transistors (IZO TFTs) are fabricated by using such SiO2 films as dielectrics in a self-assembling process through a shadow mask. The IZO films for source/drain electrodes and channel are deposited on the nanogranular SiO2 film by RF sputtering the IZO target in an Ar ambient. Such TFTs exhibit a good performance at an ultralow operation voltage of 1.5 V, with a high field-effect mobility of 11.9 cm2/Vs, a small subthreshold swing of 94.5 mV/decade, and a large current on-off ratio of 7.14 × 106. Effects of protons in the SiO2-based solid state electrolyte films on the electrical performances of the IZO TFTs are also studied. It is observed that a big EDL capacitance can be obtained for SiO2 films dipped in pure water, as a result of the fact that there are more protons in such SiO2films. Because of the migration of protons in SiO2 electrolytes, an anti-clockwise hysteresis

  18. SnO2/TiO2 bilayer thin films exhibiting superhydrophilic properties

    Science.gov (United States)

    Talinungsang, Nibedita Paul; Purkayastha, Debarun Dhar

    2017-05-01

    Nanostructured thin films of TiO2, SnO2, and SnO2/TiO2 have been deposited by sol-gel method. The films are characterized by X-ray diffraction, wettability and optical properties. In the present work, we have achieved a way of converting hydrophilic to super-hydrophilic state by incorporating TiO2 buffer layer in between substrate and SnO2 film, which has its utility in anti-fogging surfaces. The decrease in contact angle of water over SnO2/TiO2 bilayer is attributed to the increase in roughness of the film as well as surface energy of the substrate.

  19. Chiral extrapolations and strangeness in the baryon ground states

    CERN Document Server

    Lutz, Matthias F M

    2013-01-01

    We review the quark-mass dependence of the baryon octet and decuplet masses as obtained from recent lattice simulations of the BMW, PACS-CS, LHPC, HSC and QCDSF-UKQCD groups. Our discussion relies on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. In our analysis the physical masses are reproduced exactly by means of a suitable set of linear constraints. A quantitative and simultaneous description of all lattice results is achieved in terms of a six parameter fit, where the symmetry conserving counter term that are relevant at N$^3$LO are not yet being used. For pion masses larger than 300 MeV there appears to be an approximate linear pion-mass dependence of all octet and decuplet baryon masses. We discuss the pion- and strangeness sigma terms of the baryon octet states.

  20. Improved Performance of Dye-Sensitized Solar Cells Fabricated from a Coumarin NKX-2700 Dye-Sensitized TiO2/MgO Core-Shell Photoanode with an HfO2 Blocking Layer and a Quasi-Solid-State Electrolyte

    Science.gov (United States)

    Maheswari, D.; Venkatachalam, P.

    2015-03-01

    Dye sensitized solar cells (DSSC) were fabricated from a coumarin NKX-2700 dye-sensitized core-shell photoanode and a quasi-solid-state electrolyte, sandwiched together, with a cobalt sulfide-coated counter electrode. The core-shell photoanode consisted of a composite mixture of 90% TiO2 nanoparticles and 10% TiO2 nanowires (TNPW) as core layer and MgO nanoparticles (MNP) as shell layer. Hafnium oxide (HfO2) was applied to the core-shell photoanode film as a blocking layer. TiO2 nanoparticles, TiO2 nanowires, and TNPW/MNP were characterized by x-ray diffractometry, scanning electron microscopy, and transmission electron microscopy. It was apparent from the UV-visible spectrum of the sensitizing dye coumarin NKX-2700 that its absorption was maximum at 525 nm. Power conversion efficiency (PCE) was greater for DSSC-1, fabricated with a core-shell TNPW/MNP/HfO2 photoanode, than for the other DSSC; its photovoltaic properties were: short circuit photocurrent J sc = 19 mA/cm2, open circuit voltage ( V oc) = 720 mV, fill factor ( FF) = 66%, and PCE ( η) = 9.02%. The charge-transport and charge-recombination behavior of the DSSC were investigated by electrochemical impedance spectroscopy; the results showed that the composite core-shell film resulted in the lowest charge-transfer resistance ( R CE) and the longest electron lifetime ( τ eff). Hence, the improved performance of DSSC-1 could be ascribed to the core-shell photoanode with blocking layer, which increased electron transport and suppressed recombination of charge carriers at the photoanode/dye/electrolyte interface.

  1. The Mineralogy, Geochemistry, and Redox State of Multivalent Cations During the Crystallization of Primitive Shergottitic Liquids at Various (f)O2. Insights into the (f)O2 Fugacity of the Martian Mantle and Crustal Influences on Redox Conditions of Martian Magmas.

    Science.gov (United States)

    Shearer, C. K.; Bell, A. S.; Burger, P. V.; Papike, J. J.; Jones, J.; Le, L.; Muttik, N.

    2016-01-01

    The (f)O2 [oxygen fugacity] of crystallization for martian basalts has been estimated in various studies to range from IW-1 to QFM+4 [1-3]. A striking geochemical feature of the shergottites is the large range in initial Sr isotopic ratios and initial epsilon(sup Nd) values. Studies by observed that within the shergottite group the (f)O2 [oxygen fugacity] of crystallization is highly correlated with these chemical and isotopic characteristics with depleted shergottites generally crystallizing at reduced conditions and enriched shergottites crystallizing under more oxidizing conditions. More recent work has shown that (f)O2 [oxygen fugacity] changed during the crystallization of these magmas from one order of magnitude in Y980459 (Y98) to several orders of magnitude in Larkman Nunatak 06319. These real or apparent variations within single shergottitic magmas have been attributed to mixing of a xenocrystic olivine component, volatile loss-water disassociation, auto-oxidation during crystallization of mafic phases, and assimilation of an oxidizing crustal component (e.g. sulfate). In contrast to the shergottites, augite basalts such as NWA 8159 are highly depleted yet appear to be highly oxidized (e.g. QFM+4). As a first step in attempting to unravel petrologic complexities that influence (f)O2 [oxygen fugacity] in martian magmas, this study explores the effect of (f)O2 [oxygen fugacity] on the liquid line of descent (LLD) for a primitive shergottite liquid composition (Y98). The results of this study will provide a fundamental basis for reconstructing the record of (f)O2 [oxygen fugacity] in shergottites and other martian basalts, its effect on both mineral chemistries and valence state partitioning, and a means for examining the role of crystallization (and other more complex processes) on the petrologic linkages between olivine-phyric and pyroxene-plagioclase shergottites.

  2. Solvent effects on the absorption and fluorescence spectra of quinine sulphate: Estimation of ground and excited-state dipole moments

    Science.gov (United States)

    Joshi, Sunita; Pant, Debi D.

    2012-06-01

    Ground and excited state dipole moments of probe quinine sulphate (QS) was obtained using Solvatochromic shift method. Higher dipole moment is observed for excited state as compared to the ground state which is attributed to the higher polarity of excited state.

  3. Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn2As2

    Directory of Open Access Journals (Sweden)

    Ekkehard Krüger

    2016-09-01

    Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.

  4. Van der Waals potential and vibrational energy levels of the ground state radon dimer

    Science.gov (United States)

    Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

    2017-08-01

    In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10 / C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

  5. Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet.

    Science.gov (United States)

    Fu, Mingxuan; Imai, Takashi; Han, Tian-Heng; Lee, Young S

    2015-11-06

    The kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χ(kagome), deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with the magnetic field dependence of χ(kagome) that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap.

  6. Ground State Properties of the 1/2 Flux Harper Hamiltonian

    Science.gov (United States)

    Kennedy, Colin; Burton, William Cody; Chung, Woo Chang; Ketterle, Wolfgang

    2015-05-01

    The Harper Hamiltonian describes the motion of charged particles in an applied magnetic field - the spectrum of which exhibits the famed Hofstadter's butterfly. Recent advances in driven optical lattices have made great strides in simulating nontrivial Hamiltonians, such as the Harper model, in the time-averaged sense. We report on the realization of the ground state of bosons in the Harper Hamiltonian for 1/2 flux per plaquette utilizing a tilted two-dimensional lattice with laser assisted tunneling. We detail progress in studying various ground state properties of the 1/2 flux Harper Hamiltonian including ground state degeneracies, gauge-dependent observables, effects of micromotion, adiabatic loading schemes, and emergence and decay of coherence. Additionally, we describe prospects for flux rectification using a period-tripled superlattice and generalizations to three dimensions. MIT-Harvard Center for Ultracold Atoms, Research Laboratory of Electronics, Department of Physics, Massachusetts Institute of Technology.

  7. Tree based machine learning framework for predicting ground state energies of molecules

    Science.gov (United States)

    Himmetoglu, Burak

    2016-10-01

    We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16 242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials informatics.

  8. Tree based machine learning framework for predicting ground state energies of molecules

    CERN Document Server

    Himmetoglu, Burak

    2016-01-01

    We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16,242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials inform...

  9. Formation of oxygen vacancies and Ti3+ state in TiO2 thin film and enhanced optical properties by air plasma treatment

    OpenAIRE

    Bandna Bharti; Santosh Kumar; Heung-No Lee; Rajesh Kumar

    2016-01-01

    This is the first time we report that simply air plasma treatment can also enhances the optical absorbance and absorption region of titanium oxide (TiO2) films, while keeping them transparent. TiO2 thin films having moderate doping of Fe and Co exhibit significant enhancement in the aforementioned optical properties upon air plasma treatment. The moderate doping could facilitate the formation of charge trap centers or avoid the formation of charge recombination centers. Variation in surface s...

  10. Ground-state Properties of Inhomogeneous Graphene Sheets

    Science.gov (United States)

    Polini, Marco

    2009-03-01

    .S. Novoselov, and A.K. Geim, arXiv:0709.1163v2 (2007).[0pt] [2] M. Polini, A. Tomadin, R. Asgari, and A.H. MacDonald, Phys. Rev. B 78, 115426 (2008).[0pt] [3] Y. Barlas, T. Pereg-Barnea, M. Polini, R. Asgari, and A.H. MacDonald, Phys. Rev. Lett. 98, 236601 (2007); M. Polini, R. Asgari, Y. Barlas, T. Pereg-Barnea, and A.H. MacDonald, Solid State Commun. 143, 58 (2007). [0pt] [4] E.H. Hwang, B.Y.-K. Hu, and S. Das Sarma, Phys. Rev. Lett. 99, 226801 (2007).[0pt] [5] J. Martin, N. Akerman, G. Ulbricht, T. Lohmann, J.H. Smet, K. von Klitzing, and A. Yacoby, Nature Phys. 4, 144 (2008).[0pt] [6] V.W. Brar, Y. Zhang, C. Girit, F. Wang, A. Zettl, and M. Crommie, Bull. Am. Phys. Soc. 53 (2), 443 (2008).

  11. Fourier-transform spectroscopy of Sr2 and revised ground-state potential

    Science.gov (United States)

    Stein, A.; Knöckel, H.; Tiemann, E.

    2008-10-01

    Precise potentials for the ground-state XΣg+1 and the minimum region of the excited state 2Σu+1 of Sr2 are derived by high-resolution Fourier-transform spectroscopy of fluorescence progressions from single-frequency laser excitation of Sr2 produced in a heat pipe at 950°C . A change of the rotational assignment by four units compared to an earlier work [G. Gerber , J. Chem. Phys. 81, 1538 (1984)] is needed for a consistent description leading to a significant shift of the potentials toward longer interatomic distances. The huge amount of ground-state data derived for the three different isotopomers Sr288 , Sr86Sr88 , and Sr87Sr88 (almost 60% of all excisting bound rovibrational ground-state levels for the isotopomer Sr288 ) fixes this assignment beyond a doubt. The presented ground-state potential is derived from the observed transitions for the radial region from 4to11Å ( 9cm-1 below the asymptote) and is extended to the long-range region by the use of theoretical dispersion coefficients together with already available photoassociation data. New estimations of the scattering lengths for the complete set of isotopic combinations are derived by mass scaling with the derived potential. The data set for the excited state 2Σu+1 was sufficient to derive a potential energy curve around the minimum.

  12. Ground-State Transition in a Two-Dimensional Frenkel-Kontorova Model

    Institute of Scientific and Technical Information of China (English)

    YUAN Xiao-Ping; ZHENG Zhi-Gang

    2011-01-01

    The ground state of a generalized Frenkel-Kontorova model with a transversaJ degree of freedom is studied. When the coupling strength, K, and the frequency of & single-Atom vibration in the transversaJ direction, ωou are increased, the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one. This transition can manifest in different ways. Furthermore, we find that the prerequisite of a two-dimensionai ground state is θ≠1//q.%The ground state of a generalized Frenkel-Kontorova model with a transversal degree of freedom is studied.When the coupling strength,K,and the frequency of a single-atom vibration in the transversal direction,ωoy,are increased,the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one.This transition can manifest in different ways.Furthermore,we find that the prerequisite of a two-dimensional ground state is θ ≠ 1/q.In recent years,the Frenkel-Kontorova (FK) model has been applied to a variety of physical systems,such as adsorbed monolayers,[1,2] Josephsonjunction arrays,[3-5] tribology[6-8] and charge-density waves.[9,10] Experimental and large-scale simulation data at the nanoscale have become available,and more complicated FK-type models have been investigated using simulations of molecular dynamics.[11

  13. Highly enhanced photocatalytic degradation of methylene blue over the indirect all-solid-state Z-scheme g-C3N4-RGO-TiO2 nanoheterojunctions

    Science.gov (United States)

    Wu, Fangjun; Li, Xin; Liu, Wei; Zhang, Shuting

    2017-05-01

    In the present research work, the ternary indirect all-solid-state Z-scheme nanoheterojunctions, graphitic-C3N4/reduced graphene oxide/anatase TiO2 (g-C3N4-RGO-TiO2) with highly enhanced photocatalytic performance were successfully prepared via a simple liquid-precipitation strategy. The photocatalytic activities of indirect all-solid-state Z-scheme g-C3N4-RGO-TiO2 nanoheterojunctions were evaluated by the degradation of methylene blue (MB). The results showed that the introduction of RGO as an interfacial mediator into direct Z-scheme g-C3N4-TiO2 nanocomposites can remarkably enhance their photocatalytic activities. The as-obtained indirect all-solid-state Z-scheme g-C3N4-RGO-TiO2 nanoheterojunctions, with the optimal loading amount of 10 wt% RGO, exhibited the highest rate towards the photocatalytic degradation of MB under simulated solar light irradiation. The degradation kinetics of MB can be described by the apparent first-order kinetics model. The highest degradation rate constant of 0.0137 min-1 is about 4.7 and 3.2 times greater than those of the pure g-C3N4 (0.0029 min-1) and direct Z-scheme g-C3N4-TiO2 (0.0043 min-1), respectively. An indirect all-solid-state Z-scheme charge-separation mechanism was proposed based on the photoluminescence spectra and the trapping experiment procedure of the photo-generated active species. It was believed that the indirect all-solid-state Z-scheme charge separation mechanism in g-C3N4-RGO-TiO2 nanoheterojunctions could lead to the promoted charge separation and transfer, improved oxygen-reduction capacity of electrons in g-C3N4 and the formation of hydroxyl radicals driven by the holes in TiO2, respectively, thus achieving the highly enhanced photocatalytic degradation performance. This work might provide new insights and understanding on the graphene as electron mediators to design highly efficient all-solid-state Z-scheme nanoheterojunctions with enhanced visible-light driven photoactivity for various photocatalytic

  14. v-representability and density functional theory. [for nonrelativistic electrons in nondegenerate ground state

    Science.gov (United States)

    Kohn, W.

    1983-01-01

    It is shown that if n(r) is the discrete density on a lattice (enclosed in a finite box) associated with a nondegenerate ground state in an external potential v(r) (i.e., is 'v-representable'), then the density n(r) + mu(r), with m(r) arbitrary (apart from trivial constraints) and mu small enough, is also associated with a nondegenerate ground state in an external potential v'(r) near v(r); i.e., n(r) + m(r) is also v-representable. Implications for the Hohenberg-Kohn variational principle and the Kohn-Sham equations are discussed.

  15. First-principles prediction of a ground state crystal structure of magnesium borohydride.

    Science.gov (United States)

    Ozolins, V; Majzoub, E H; Wolverton, C

    2008-04-04

    Mg(BH(4))(2) contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of H2 release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic ground state search strategy, we predict a new T=0 K ground state of Mg(BH(4))(2) with I4[over ]m2 symmetry, which is 5 kJ/mol lower in energy than the recently proposed P6(1) structure. The calculated thermodynamics of H(2) release are within the range required for reversible storage.

  16. Preparing ground States of quantum many-body systems on a quantum computer.

    Science.gov (United States)

    Poulin, David; Wocjan, Pawel

    2009-04-03

    Preparing the ground state of a system of interacting classical particles is an NP-hard problem. Thus, there is in general no better algorithm to solve this problem than exhaustively going through all N configurations of the system to determine the one with lowest energy, requiring a running time proportional to N. A quantum computer, if it could be built, could solve this problem in time sqrt[N]. Here, we present a powerful extension of this result to the case of interacting quantum particles, demonstrating that a quantum computer can prepare the ground state of a quantum system as efficiently as it does for classical systems.

  17. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    Science.gov (United States)

    Borges, L. H. C.; Barone, F. A.

    2016-02-01

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.

  18. Ub-library of Atomic Masses and Nuclear Ground States Deformations (CENPL.AMD)

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The atomic mass is one of basic data of a nuclear. There are the atomic masses in all nuclear reaction model formulas and motion equations. For any reaction calculations atomic masses are basic data for getting binding energies or Q-values. In some applications, it is important also to have atomic masses even for exotic nuclei quite far from the valley of stability. In addition, nuclear ground state deformations and abundance values are also requisite in the nuclear data calculations. For this purpose, A data file on atomic masses and nuclear ground states deformations (AMD) were constructed, which

  19. Expectation values of single-particle operators in the random phase approximation ground state

    CERN Document Server

    Kosov, Daniel S

    2016-01-01

    We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments. It is shown that Hartree-Fock based random phase approximation provides a systematic improvement of molecular dipole moment values in comparison to M{\\o}ller-Plesset second order perturbation theory and coupled cluster method for a considered set of molecules.

  20. Stability of the electroweak ground state in the Standard Model and its extensions

    Directory of Open Access Journals (Sweden)

    Luca Di Luzio

    2016-02-01

    Full Text Available We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.

  1. Traces of Lorentz symmetry breaking in a Hydrogen atom at ground state

    CERN Document Server

    Borges, Luiz Henrique de Campos

    2016-01-01

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the Hydrogen atom are investigated. It is used standard Rayleigh-Schr\\"odinger perturbation theory in order to obtain the corrections to the the ground state energy and wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in reference Eur. Phys. J. C {\\bf 74}, 2937 (2014), where the Lorentz symmetry is broken in the electromagnetic sector.

  2. Boundedness and convergence of perturbed corrections for helium-like ions in ground states

    Institute of Scientific and Technical Information of China (English)

    Zhao Yun-Hui; Hai Wen-Hua; Zhao Cheng-Lin; Luo Xiao-Bing

    2008-01-01

    Applying the improved Rayleigh-Schr(o)dinger perturbation theory based on an integral equation to helium-like ions in ground states and treating electron correlations as perturbations,we obtain the second-order corrections to wavefunctions consisting of a few terms and the third-order corrections to energicity.It is demonstrated that the corrected wavefunctions are bounded and quadratically integrable,and the corresponding perturbation series is convergent.The results clear off the previous distrust for the convergence in the quantum perturbation theory and show a reciprocal development on the quantum perturbation problem of the ground state helium-like systems.

  3. Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP

    DEFF Research Database (Denmark)

    Knorr, K.; Loidl, A.; Kjems, Jørgen

    1981-01-01

    The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....

  4. Ground State Properties of Superheavy Nuclei in Macroscopic-Microscopic Model

    Institute of Scientific and Technical Information of China (English)

    ZHI Qi-Jun; REN Zhong-Zhou; ZHANG Xiao-Ping; ZHENG Qiang

    2008-01-01

    The ground state properties of superheavy nuclei are systematically calculated by the macroscopic-microscopic (MM) model with the Nilsson potential The calculations well produced the ground state binding energies,a-decay energies,and half lives of superheavy nuclei.The calculated results are systematically compared with available experimental data.The calculated results are also compared with theoretical results from other MM models and from relativistic mean-field model.The calculations and comparisons show that the MM model is reliable in superheavy region and that the MM model results are not very sensitive to the choice of microscopic single-particle potential.

  5. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    Energy Technology Data Exchange (ETDEWEB)

    Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)

    2016-02-15

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

  6. Ab initio treatment of gas phase GeO2+ doubly charged ion

    Science.gov (United States)

    Mogren Al Mogren, M.; Ben Abdallah, D.; Hochlaf, M.

    2015-01-01

    Using multi reference configuration interaction methodology in connection with a large basis set, we show that GeO2+ is a metastable species either in the ground or in the electronically excited states. This confirms the observation of this dication in gas phase by mass spectrometry. In addition, we derived a set of accurate spectroscopic terms for GeO2+ bound states. At the MRCI/aug-cc-pV5Z level of theory, the adiabatic double ionization energy of GeO is computed to be ∼28.93 eV.

  7. Resolving the radical cation formation from the lowest-excited singlet (S-1) state of terthiophene in a TiO2-SiO2 hybrid polymer matrix

    DEFF Research Database (Denmark)

    Helbig, M.; Ruseckas, A.; Grage, M.M.-L.

    1999-01-01

    Photoexcitation dynamics of terthiophene (3T) molecules incorporated in an organic-inorganic matrix containing titanium in the network are investigated by polarized transient absorption with femtosecond time resolution. We observed the decay of excited-state absorption of neutral 3T and simultane......Photoexcitation dynamics of terthiophene (3T) molecules incorporated in an organic-inorganic matrix containing titanium in the network are investigated by polarized transient absorption with femtosecond time resolution. We observed the decay of excited-state absorption of neutral 3T...... is an attractive feature for application in photovoltaic devices. (C) 1999 Elsevier Science B.V. All rights reserved....

  8. Structure and analytical potential energy function for the ground state of the BCx (x=0, -1)

    Institute of Scientific and Technical Information of China (English)

    Geng Zhen-Duo; Zhang Yan-Song; Fan Xiao-Wei; Lu Zhan-Sheng; Luo Gai-Xia

    2006-01-01

    In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeXe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.

  9. Dispersion state and catalytic properties of vanadia species on the surface of V2O5/TiO2 catalysts

    Institute of Scientific and Technical Information of China (English)

    许波连; 范以宁; 刘浏; 林明; 陈懿

    2002-01-01

    The dispersion state and catalytic properties of anatase-supported vanadia species are studied by means of X-ray diffraction (XRD), laser Raman spectroscopy (LRS), H2 temperature-programmed reduction (TPR) and the selective oxidation of o-xylene to phthalic anhydride. The almost identical values of the experimental dispersion capacity of V2O5 on anatase and the surface vacant sites available on the preferentially exposed (001) plane of anatase suggest that the highly dispersed vanadium cations are bonded to the vacant sites on the surface of anatase as derived by the incorporation model. When the loading amount of V2O5 is far below its dispersion capacity, the dispersed vanadia species might mainly consist of isolated VOx species bridging to the surface through V-O-Ti bonds. With the increase of V2O5 loading the isolated vanadia species interact with their nearest neighbors (either isolated or polymerized vanadia) through bridging V-O-V at the expenses of V-O-Ti bonds, resulting in the increase of the ratio of polymerized to isolated vanadia species and the decrease of the reactivity of the associated surface oxygen anions and, consequently, although the activity increases with loading to reach a maximum value, the turn over number (TON) of the V2O5/TiO2 catalyst decreases linearly. When the loading amount of V2O5 is higher than its dispersion capacity, the turn over number decreases more rapidly with the increase of V2O5 loading due to the formation of V2O5 crystallites in which the oxygen anions associated with V-O-V bonds are less reactive and only partially exposed on the surface.

  10. The preformation probability inside Alpha-emitters having different ground state spin-parity than daughters

    CERN Document Server

    Seif, W M; Refaie, A I

    2015-01-01

    The ground-state spin and parity of a formed daughter in the radioactive Alpha-emitter is expected to influence the preformation probability of the Alpha and daughter clusters inside it. We investigate the Alpha and daughter preformation probability inside odd-A and doubly-odd radioactive nuclei when the daughter and parent are of different spin and/or parity. We consider only the ground-state to ground-state unfavored decays. This is to extract precise information about the effect of the difference in the ground states spin-parity of the involved nuclei far away any influences from the excitation energy if the decays are coming from isomeric states. The calculations are done for 161 Alpha-emitters, with Z=65-112 and N=84-173, in the framework of the extended cluster model, with WKB penetrability and assault frequency. We used a Hamiltonian energy density scheme based on Skyrme-SLy4 interaction to compute the interaction potential. The Alpha plus cluster preformation probability is extracted from the calculat...

  11. Electrocatalysis of Oxygen Evolution Reaction on Ti/SnO2+ RuO2+ MnO2/MnO2 Electrode in Sulfuric Acid Solution

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The Ti-Supported MnO2 electrode was modified by introducing SnO2 +RuO2 +MnO2 as an intermediate layer into the Ti/MnO2 interface. The anodic polarization curves were measured at various temperatures ranging from 30 to 80 ℃ and the activation energy for the oxygen evolution reaction was evaluated. The experimental activation energy increased linearly with increasing the overpotential. The activation energy at the equilibrium potential was linearly correlated with the difference between the crystal field stabilization energies of Mn4+ at initial state and Mn4+ at transition state. The electrocatalysis characteristics of the anode were discussed by means of themechanism of the substitution reaction of the ligand(SN 1 and SN2) and molecular orbital theory.The results show that the anode has better electrocatalystic characteristics.

  12. Systematic study of α preformation probability of nuclear isomeric and ground states

    Science.gov (United States)

    Sun, Xiao-Dong; Wu, Xi-Jun; Zheng, Bo; Xiang, Dong; Guo, Ping; Li, Xiao-Hua

    2017-01-01

    In this paper, based on the two-potential approach combining with the isospin dependent nuclear potential, we systematically compare the α preformation probabilities of odd-A nuclei between nuclear isomeric states and ground states. The results indicate that during the process of α particle preforming, the low lying nuclear isomeric states are similar to ground states. Meanwhile, in the framework of single nucleon energy level structure, we find that for nuclei with nucleon number below the magic numbers, the α preformation probabilities of high-spin states seem to be larger than low ones. For nuclei with nucleon number above the magic numbers, the α preformation probabilities of isomeric states are larger than those of ground states. Supported by National Natural Science Foundation of China (11205083), Construct Program of Key Discipline in Hunan Province, Research Foundation of Education Bureau of Hunan Province, China (15A159), Natural Science Foundation of Hunan Province, China (2015JJ3103, 2015JJ2123), Innovation Group of Nuclear and Particle Physics in USC, Hunan Provincial Innovation Foundation for Postgraduate (CX2015B398)

  13. Structure of Ground state Wave Functions for the Fractional Quantum Hall Effect: A Variational Approach

    Science.gov (United States)

    Mukherjee, Sutirtha; Mandal, Sudhansu

    The internal structure and topology of the ground states for fractional quantum Hall effect (FQHE) are determined by the relative angular momenta between all the possible pairs of electrons. Laughlin wave function is the only known microscopic wave function for which these relative angular momenta are homogeneous (same) for any pair of electrons and depend solely on the filling factor. Without invoking any microscopic theory, considering only the relationship between number of flux quanta and particles in spherical geometry, and allowing the possibility of inhomogeneous (different) relative angular momenta between any two electrons, we develop a general method for determining a closed-form ground state wave function for any incompressible FQHE state. Our procedure provides variationally obtained very accurate wave functions, yet having simpler structure compared to any other known complex microscopic wave functions for the FQHE states. This method, thus, has potential in predicting a very accurate ground state wave function for the puzzling states such as the state at filling fraction 5/2. We acknowledge support from Department of Science and Technology, India.

  14. Structures of 17F and 17O, 17Ne and 17N in the Ground State and the First Excited State

    Institute of Scientific and Technical Information of China (English)

    张虎勇; 沈文庆; 任中洲; 马余刚; 陈金根; 蔡翔舟; 卢照辉; 钟晨; 郭威; 魏义彬; 周星飞; 马国亮; 王鲲

    2003-01-01

    The structures of two couples of mirror nuclei 17 F and 17 O, 17 Ne and 17 N in the ground state and in the first excited state are investigated using the relativistic mean-field approach. Two-proton halo in 17Ne in the first excited state and in the ground state and two-neutron halo in 17N in the first excited state are suggested.Meanwhile, one-proton halo in 17 F in the first excited state and one-neutron halo in 17 O in the first excited state are also suggested. The skin structure appears in 17F and 17N in the ground state.

  15. Use of Anodic TiO2 Nanotube Layers as Mesoporous Scaffolds for Fabricating CH3NH3PbI3 Perovskite-based Solid State Solar Cells

    OpenAIRE

    Salazar, Raul; Altomare, Marco; Lee, Kiyoung; Tripathy, Jyotsna; Kirchgeorg, Robin; Nguyen, Nhat Truong; Mokhtar, Mohamed; Alshehri, Abdelmohsen; Al-Thabaiti, Shaeel A.; Schmuki, Patrik

    2016-01-01

    We optimize the deposition of CH3NH3PbI3 perovskite into mesoporous electrodes consisting of anodic TiO2 nanotube layers. By a simple spin coating approach, complete filling of the tube scaffolds is obtained, that leads to interdigitated perovskite structures in conformal contact with the TiO2 tube counterparts. Such assemblies can be used as solid state solar cells in hole-transporting material-free configuration, i.e., the tube scaffold serves as electron collector and blocking layer, while...

  16. Generalized isotropic Lipkin-Meshkov-Glick models: ground state entanglement and quantum entropies

    Science.gov (United States)

    Carrasco, José A.; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A.; Tempesta, Piergiulio

    2016-03-01

    We introduce a new class of generalized isotropic Lipkin-Meshkov-Glick models with \\text{su}(m+1) spin and long-range non-constant interactions, whose non-degenerate ground state is a Dicke state of \\text{su}(m+1) type. We evaluate in closed form the reduced density matrix of a block of L spins when the whole system is in its ground state, and study the corresponding von Neumann and Rényi entanglement entropies in the thermodynamic limit. We show that both of these entropies scale as alog L when L tends to infinity, where the coefficient a is equal to (m  -  k)/2 in the ground state phase with k vanishing \\text{su}(m+1) magnon densities. In particular, our results show that none of these generalized Lipkin-Meshkov-Glick models are critical, since when L\\to ∞ their Rényi entropy R q becomes independent of the parameter q. We have also computed the Tsallis entanglement entropy of the ground state of these generalized \\text{su}(m+1) Lipkin-Meshkov-Glick models, finding that it can be made extensive by an appropriate choice of its parameter only when m-k≥slant 3 . Finally, in the \\text{su}(3) case we construct in detail the phase diagram of the ground state in parameter space, showing that it is determined in a simple way by the weights of the fundamental representation of \\text{su}(3) . This is also true in the \\text{su}(m+1) case; for instance, we prove that the region for which all the magnon densities are non-vanishing is an (m  +  1)-simplex in {{{R}}m} whose vertices are the weights of the fundamental representation of \\text{su}(m+1) .

  17. The ground state of medium-heavy nuclei with non central forces

    CERN Document Server

    Fabrocini, A

    1997-01-01

    We study microscopically the ground state properties of 16O and 40Ca nuclei within correlated basis function theory. A truncated version of the realistic Urbana v14 (U14) potential, without momentum dependent terms, is adopted with state dependent correlations having spin, isospin and tensor components. Fermi hypernetted chain integral equations and single operator chain approximation are used to evaluate one- and two-body densities and ground state energy. The results are in good agreement with the available variational MonteCarlo data, providing a first substantial check for the accuracy of the cluster expansion method with state dependent correlations. The finite nuclei treatment of non central interactions and correlations has, at least, the same level of accuracy as in infinite nuclear matter. The binding energy for the full U14+TNI interaction is computed, addressing its small momentum dependent contributions in local density approximation. The nuclei are underbound by about 1 MeV per nucleon. Further e...

  18. Laser cooling a neutral atom to the three-dimensional vibrational ground state of an optical tweezer

    CERN Document Server

    Kaufman, Adam M; Regal, Cindy A

    2012-01-01

    We report three-dimensional ground state cooling of a single neutral atom in an optical tweezer. After employing Raman sideband cooling for 33 ms, we measure via sideband spectroscopy a three-dimensional ground state occupation of ~90%. Ground state neutral atoms in optical tweezers will be instrumental in numerous quantum logic applications and for nanophotonic interfaces that require a versatile platform for storing, moving, and manipulating ultracold single neutral atoms.

  19. Ground State and Excited State Tuning in Ferric Dipyrrin Complexes Promoted by Ancillary Ligand Exchange

    Energy Technology Data Exchange (ETDEWEB)

    Kleinlein, Claudia; Zheng, Shao-Liang; Betley, Theodore A.

    2017-04-24

    Three ferric dipyrromethene complexes featuring different ancillary ligands were synthesized by one electron oxidation of ferrous precursors. Four-coordinate iron complexes of the type (ArL)FeX2 [ArL = 1,9-(2,4,6-Ph3C6H2)2-5-mesityldipyrromethene] with X = Cl or tBuO were prepared and found to be high-spin (S = 5/2), as determined by superconducting quantum interference device magnetometry, electron paramagnetic resonance, and 57Fe Mössbauer spectroscopy. The ancillary ligand substitution was found to affect both ground state and excited properties of the ferric complexes examined. While each ferric complex displays reversible reduction and oxidation events, each alkoxide for chloride substitution results in a nearly 600 mV cathodic shift of the FeIII/II couple. The oxidation event remains largely unaffected by the ancillary ligand substitution and is likely dipyrrin-centered. While the alkoxide substituted ferric species largely retain the color of their ferrous precursors, characteristic of dipyrrin-based ligand-to-ligand charge transfer (LLCT), the dichloride ferric complex loses the prominent dipyrrin chromophore, taking on a deep green color. Time-dependent density functional theory analyses indicate the weaker-field chloride ligands allow substantial configuration mixing of ligand-to-metal charge transfer into the LLCT bands, giving rise to the color changes observed. Furthermore, the higher degree of covalency between the alkoxide ferric centers is manifest in the observed reactivity. Delocalization of spin density onto the tert-butoxide ligand in (ArL)FeCl(OtBu) is evidenced by hydrogen atom abstraction to yield (ArL)FeCl and HOtBu in the presence of substrates containing weak C–H bonds, whereas the chloride (ArL)FeCl2 analogue does not react under these conditions.

  20. Relationship between water departure and capacity loss of α and β-PbO 2 using an all solid-state system: Estimation of proton diffusion coefficient

    Science.gov (United States)

    Zerroual, L.; Fitas, R.; Djellouli, B.; Chelali, N.

    The proton diffusion coefficient for both fresh and heat-treated (140 and 230 °C, respectively) α and β-PbO 2 electrodes was estimated at room temperature using Galvanostatic Intermittent Titration Technique (GITT). PbO 2 samples were prepared by electroformation of cured plates. HSbO 3· xH 2O with a conductivity of 3.29 × 10 -3 Ω -1 cm -1, was used as solid protonic conductor (SPC) electrolyte. It was found that when structural water is removed, the capacity of both α and β-PbO 2 electrodes decreases and the ohmic drop increases. The departure of structural water affects considerably the value of proton diffusion coefficient.

  1. Surface structure of CdS layer at the interface of CdS-SnO2 junction and the diagram of surface states

    Science.gov (United States)

    Caraman, I.; Lazar, I.; Caraman, M.; Rusu, D.

    2009-01-01

    The SnO2-CdS type structures with SnO2 film deposited by thermal pirolize in SnCl4-etanol solution were obtained. The CdS film with submicron thickness was obtained in cvasiclosed volume. The transversal section of the SnO2-CdS junction as well as the outer surface of the CdS film was analyzed using the electronic microscope. The density of the crystallization germs in the CdS film was about 1013cm-2. The luminescence spectrum of CdS has been examined. The existence of exciton line (n=1) in reflection and emission spectrum serves as a criteria of crystalline perfection of surface film.

  2. Magnetostriction-driven ground-state stabilization in 2H perovskites

    Science.gov (United States)

    Porter, D. G.; Senn, M. S.; Khalyavin, D. D.; Cortese, A.; Waterfield-Price, N.; Radaelli, P. G.; Manuel, P.; zur-Loye, H.-C.; Mazzoli, C.; Bombardi, A.

    2016-10-01

    The magnetic ground state of Sr3A RuO6 , with A =(Li ,Na ) , is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. The symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca3A RuO6 , with A =(Li ,Na ) , and Ca3LiOsO6 whose magnetic ground states are still not completely understood.

  3. On the ground state energy of the delta-function Fermi gas

    Science.gov (United States)

    Tracy, Craig A.; Widom, Harold

    2016-10-01

    The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.

  4. Patterns of the ground states in the presence of random interactions : Nucleon systems

    NARCIS (Netherlands)

    Zhao, YM; Arima, A; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O

    2004-01-01

    We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the

  5. Ground states for a modified capillary surface equation in weighted Orlicz-Sobolev space

    Directory of Open Access Journals (Sweden)

    Guoqing Zhang

    2015-03-01

    Full Text Available In this article, we prove a compact embedding theorem for the weighted Orlicz-Sobolev space of radially symmetric functions. Using the embedding theorem and critical points theory, we prove the existence of multiple radial solutions and radial ground states for the following modified capillary surface equation $$\\displaylines{ -\\operatorname{div}\\Big(\\frac{|\

  6. Surface Gap Soliton Ground States for the Nonlinear Schr\\"{o}dinger Equation

    CERN Document Server

    Dohnal, Tomáš; Reichel, Wolfgang

    2010-01-01

    We consider the nonlinear Schr\\"{o}dinger equation $(-\\Delta +V(x))u = \\Gamma(x) |u|^{p-1}u$, $x\\in \\R^n$ with $V(x) = V_1(x) \\chi_{\\{x_1>0\\}}(x)+V_2(x) \\chi_{\\{x_10\\}}(x)+\\Gamma_2(x) \\chi_{\\{x_1<0\\}}(x)$ and with $V_1, V_2, \\Gamma_1, \\Gamma_2$ periodic in each coordinate direction. This problem describes the interface of two periodic media, e.g. photonic crystals. We study the existence of ground state $H^1$ solutions (surface gap soliton ground states) for $0<\\min \\sigma(-\\Delta +V)$. Using a concentration compactness argument, we provide an abstract criterion for the existence based on ground state energies of each periodic problem (with $V\\equiv V_1, \\Gamma\\equiv \\Gamma_1$ and $V\\equiv V_2, \\Gamma\\equiv \\Gamma_2$) as well as a more practical criterion based on ground states themselves. Examples of interfaces satisfying these criteria are provided. In 1D it is shown that, surprisingly, the criteria can be reduced to conditions on the linear Bloch waves of the operators $-\\tfrac{d^2}{dx^2} +V_1(x)$ an...

  7. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...

  8. Effect of spin-orbit coupling on the ground state structure of mercury

    Science.gov (United States)

    Mishra, Vinayak; Gyanchandani, Jyoti; Chaturvedi, Shashank; Sikka, S. K.

    2014-05-01

    Near zero kelvin ground state structure of mercury is the body centered tetragonal (BCT) structure (β Hg). However, in all previously reported density functional theory (DFT) calculations, either the rhombohedral or the HCP structure has been found to be the ground state structure. Based on the previous calculations it was predicted that the correct treatment of the SO effects would improve the result. We have performed FPLAPW calculations, with and without inclusion of the SO coupling, for determining the ground state structure. These calculations determine rhombohedral structure as the ground state structure instead of BCT structure. The calculations, without inclusion of SO effect, predict that the energies of rhombohedral and BCT structures are very close to each other but the energy of rhombohedral structure is lower than that of BCT structure at ambient as well as high pressure. On the contrary, the SO calculations predict that though at ambient conditions the rhombohedral structure is the stable structure but on applying a pressure of 3.2 GPa, the BCT structure becomes stable. Hence, instead of predicting the stability of BCT structure at zero pressure, the SO calculations predict its stability at 3.2 GPa. This small disagreement is expected when the energy differences between the structures are small.

  9. Complete $\\alpha^6\\,m$ corrections to the ground state of H$_2$

    CERN Document Server

    Puchalski, Mariusz; Czachorowski, Pawel; Pachucki, Krzysztof

    2016-01-01

    We perform the calculation of all relativistic and quantum electrodynamic corrections of the order of $\\alpha^6\\,m$ to the ground electronic state of a hydrogen molecule and present improved results for the dissociation and the fundamental transitions energies. These results open the window for the high-precision spectroscopy of H$_2$ and related low-energy tests of fundamental interactions.

  10. A New Method for the Atomic Ground-State Energy in the Screened Coulomb Potential

    Institute of Scientific and Technical Information of China (English)

    YU Peng-Peng; GUO Hua

    2001-01-01

    The new method proposed recently by Friedberg,Lee and Zhao is applied to the derivation of the atomic ground-state energy with the inclusion of the screening effect.The present results are compared with those obtained in the pure Coulomb potential and by the variational approach.The overall good results are obtained with this new method.``

  11. Ground-state and Pairing Properties of Pr Isotopes in RMF Theory

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The ground-state and pairing properties of Pr (Z=59) isotopes have been investigated in therelativistic mean-field (RMF). The pairing correlation is studied in Bardeen-Cooper-Schrieffer (BCS) approximation and the pairingforces are taken to be isospin dependent. The ’blocking’ method is adopted to deal with unpaired odd

  12. A Simple Volcano Potential with an Analytic, Zero-Energy, Ground State

    CERN Document Server

    Nieto, Michael Martin

    2000-01-01

    We describe a simple volcano potential, which is supersymmetric and has an analytic, zero-energy, ground state. (The KK modes are also analytic.) It is an interior harmonic oscillator potential properly matched to an exterior angular momentum-like tail. Special cases are given to elucidate the physics, which may be intuitively useful in studies of higher-dimensional gravity.

  13. Theoretical study of the ground state of (EDO-TTF)(2)PF6

    NARCIS (Netherlands)

    Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H.M.; Broer, Ria

    2015-01-01

    In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we sho

  14. The ground state energy of the mean field spin glass model

    CERN Document Server

    Koukiou, Flora

    2008-01-01

    From the study of a functional equation of Gibbs measures we calculate the limiting free energy of the Sherrington-Kirkpatrick spin glass model at a particular value of (low) temperature. This implies the following lower bound for the ground state energy $\\epsilon_0$ \\[\\epsilon_0\\geq -0.7833...,\\] close to the replica symmetry breaking and numerical simulations values.

  15. Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state

    KAUST Repository

    Sun, Zhe

    2011-08-10

    A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.

  16. Ab initio organic chemistry : a survey of ground- and excited states and aromaticity

    NARCIS (Netherlands)

    Havenith, R.W.A.

    2001-01-01

    This thesis describes the application of quantum mechanical methods on organic chemistry. The ground- and excited states of functionalized oligo(cyclohexylidenes) have been explored as in function of chain length, conformation and substitution. VB theory has been used to study the effect of cyc

  17. Transient state of polarization in optical ground wire caused by lightning and impulse current

    Science.gov (United States)

    Kurono, Masahiro; Isawa, K.; Kuribara, Masayuki

    1996-08-01

    This paper describes a transient state of polarization in an optical ground wire (OPGW) theoretically, experimentally and with field measurements in lightning conditions, which is considered one of the fastest phenomena of polarization fluctuations in the natural environment. These characteristics will be required for optical coherent communication for utilities in future and for application to sensing of lightning with OPGW.

  18. Positive and ground state solutions for the critical Klein-Gordon-Maxwell system with potentials

    CERN Document Server

    Carriao, Paulo C; Miyagaki, Olimpio H

    2010-01-01

    In this paper we study a class of Klein-Gordon-Maxwell system when the nonlinearity exhibits critical growth. First we prove both existence and ground state solutions for this system with a periodic potencial V, and then we show the existence in the case that a nonperiodic potencial V is introduced.

  19. The magnetic structure on the ground state of the equilateral triangular spin tube

    Science.gov (United States)

    Matsui, Kazuki; Goto, Takayuki; Manaka, Hirotaka; Miura, Yoko

    2016-12-01

    The ground state of the frustrated equilateral triangular spin tube CsCrF4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by 19F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.

  20. Ground-State Entanglement and Mixture in an XXZ Spin Chain

    Institute of Scientific and Technical Information of China (English)

    WANG Cheng-Zhi; LI Chun-Xian; GUO Guang-Can

    2005-01-01

    @@ We study the pairwise entanglement and mixture of a three-qubit XXZ spin chain in the ground state in thepresence of an external magnetic field B. The effects of the magnetic field, the anisotropy and the temperature on the entanglement and mixture are considered, and entanglement versus the mixture of all the two-spin states is investigated. We find that the maximal entangled mixed state can be obtained in the considered system by controlling the magnetic field. Our results provide another way to generate maximally entangled mixed states.

  1. Feedbacks among O2 and CO2 in deep soil gas, oxidation of ferrous minerals, and fractures: A hypothesis for steady-state regolith thickness

    Science.gov (United States)

    Kim, Hyojin; Stinchcomb, Gary; Brantley, Susan L.

    2017-02-01

    O2 and CO2, the two essential reactants in weathering along with water and minerals, are important in deep regolith development because they diffuse to weathering fronts at depth. We monitored the dynamics of these gas concentrations in the hand-augerable zone on three ridgetops-one on granite and two on diabase-in Virginia (VA) and Pennsylvania (PA), U.S.A. and related the gas chemistry to regolith development. The VA granite and the PA diabase protoliths were more deeply weathered than the VA diabase. We attribute this to high protolith fracture density. The pO2 and pCO2 measurements of these more fractured sites displayed the characteristics of aerobic respiration year round. In contrast, the relation of pO2 versus pCO2 on the more massive VA diabase is consistent with seasonal changes in the dominant electron acceptor from O2 to Fe(III), likely regulated by the expansion/contraction of nontronite in the soil BC horizon. These observations suggest that the fracture density is a first order control on deep regolith gas chemistry. However, fractures can be present in protolith but also can be caused by oxidation of ferrous minerals. We propose that subsurface pO2 and weathering-induced fracturing can create positive feedbacks in some lithologies that cause regolith to thicken while nonetheless maintaining aerobic respiration at depth. In contrast, in the absence of weathering-induced fracturing and depletion of pO2, a negative feedback that may be modulated by soil micro-biota ultimately results in thin regolith. These feedbacks may have been important in weathering systems over much of earth's history.

  2. Ground-state phase diagram of the Kondo lattice model on triangular-to-kagome lattices

    OpenAIRE

    Akagi, Yutaka; Motome, Yukitoshi

    2012-01-01

    We investigate the ground-state phase diagram of the Kondo lattice model with classical localized spins on triangular-to-kagome lattices by using a variational calculation. We identify the parameter regions where a four-sublattice noncoplanar order is stable with a finite spin scalar chirality while changing the lattice structure from triangular to kagome continuously. Although the noncoplanar spin states appear in a wide range of parameters, the spin configurations on the kagome network beco...

  3. Ground state of medium-heavy doubly-closed shell nuclei in correlated basis function theory

    CERN Document Server

    Bisconti, C; Có, G; Fabrocini, A

    2006-01-01

    The correlated basis function theory is applied to the study of medium-heavy doubly closed shell nuclei with different wave functions for protons and neutrons and in the jj coupling scheme. State dependent correlations including tensor correlations are used. Realistic two-body interactions of Argonne and Urbana type, together with three-body interactions have been used to calculate ground state energies and density distributions of the 12C, 16O, 40Ca, 48Ca and 208Pb nuclei.

  4. Generalized Klein-Gordon models: Behavior around the ground state condensate

    Science.gov (United States)

    Kuetche, Victor K.

    2014-07-01

    In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.

  5. Generalized Klein-Gordon models: behavior around the ground state condensate.

    Science.gov (United States)

    Kuetche, Victor K

    2014-07-01

    In this work, we investigate the balance between the nonlinear and linear interaction energy of an interparticle anharmonic system in the vicinity of the ground state condensate. As a result, we find that the nonlinear interaction energy is very significant in the vicinity of each degree of freedom. We address some potential applications of the findings to miscellaneous areas of interests such as soliton theory, hydrodynamics, solid state physics, ferromagnetic and ferroelectric domain walls, condensed matter physics, and particle physics, among others.

  6. Evolution of the Hox gene complex from an evolutionary ground state.

    Science.gov (United States)

    Gehring, Walter J; Kloter, Urs; Suga, Hiroshi

    2009-01-01

    In this chapter, we consider the question of how the ordered clusters of Hox genes arose during evolution. Since ordered Hox clusters are found in all major superphyla, we have to assume that the Hox clusters arose before the Cambrian "explosion" giving rise to all of these taxa. Based on his studies of the bithorax complex (BX-C) in Drosophila Lewis considered the ground state to be the mesothoracic segment (T2) since the deletion of all of the genes of the BX-C leads to a transformation of all segments from T3 to A8/9 (the last abdominal segment) into T2 segments. We define the developmental ground state genetically, by assuming that loss-of-function mutants lead to transformations toward the ground state, whereas gain-of-function mutants lead to homeotic transformations away from the ground state. By this definition, T2 also represents the developmental ground state, if one includes the anterior genes, that is, those of the Antennapedia complex. We have reconstructed the evolution of the Hox cluster on the basis of known genetic mechanisms which involve unequal crossover and lead from an urhox gene, first to an anterior and a posterior gene and subsequently to intermediate genes which are progressively inserted, between the anterior and posterior genes. These intermediate genes are recombinant due to unequal crossover, whereas the anterior and posterior genes are not affected and therefore had the longest time to diverge from the urhox gene. The molecular phylogenetic analysis strongly supports this model. We consider the ground state to be both developmental and evolutionary and to represent the prototypic body segment. It corresponds to T2 and is specified by Antennapedia or Hox6, respectively. Experiments in the mouse also suggest that the ground state is a thoracic segment. Evolution leads from the prototypic segment to segmental divergence in both the anterior and posterior direction. The most anterior head and tail segments are specified by homeobox genes

  7. Ground state destabilization by anionic nucleophiles contributes to the activity of phosphoryl transfer enzymes.

    Directory of Open Access Journals (Sweden)

    Logan D Andrews

    2013-07-01

    Full Text Available Enzymes stabilize transition states of reactions while limiting binding to ground states, as is generally required for any catalyst. Alkaline Phosphatase (AP and other nonspecific phosphatases are some of Nature's most impressive catalysts, achieving preferential transition state over ground state stabilization of more than 10²²-fold while utilizing interactions with only the five atoms attached to the transferred phosphorus. We tested a model that AP achieves a portion of this preference by destabilizing ground state binding via charge repulsion between the anionic active site nucleophile, Ser102, and the negatively charged phosphate monoester substrate. Removal of the Ser102 alkoxide by mutation to glycine or alanine increases the observed Pi affinity by orders of magnitude at pH 8.0. To allow precise and quantitative comparisons, the ionic form of bound P(i was determined from pH dependencies of the binding of Pi and tungstate, a P(i analog lacking titratable protons over the pH range of 5-11, and from the ³¹P chemical shift of bound P(i. The results show that the Pi trianion binds with an exceptionally strong femtomolar affinity in the absence of Ser102, show that its binding is destabilized by ≥10⁸-fold by the Ser102 alkoxide, and provide direct evidence for ground state destabilization. Comparisons of X-ray crystal structures of AP with and without Ser102 reveal the same active site and P(i binding geometry upon removal of Ser102, suggesting that the destabilization does not result from a major structural rearrangement upon mutation of Ser102. Analogous Pi binding measurements with a protein tyrosine phosphatase suggest the generality of this ground state destabilization mechanism. Our results have uncovered an important contribution of anionic nucleophiles to phosphoryl transfer catalysis via ground state electrostatic destabilization and an enormous capacity of the AP active site for specific and strong recognition of the

  8. Coating SiO2 Support with TiO2 or ZrO2 and Effects on Structure and CO Oxidation Performance of Pt Catalysts

    Directory of Open Access Journals (Sweden)

    Mi-Young Kim

    2013-02-01

    Full Text Available In this work, we studied how TiO2 and ZrO2 coatings enhance the CO oxidation performance of SiO2-supported Pt catalysts under conditions relevant to automotive emissions control. SiO2 was coated with metal oxides TiO2 or ZrO2 by sol-gel method and the subsequent Pt loading was done by incipient wetness method. The prepared catalysts Pt/TiO2-SiO2 and Pt/ZrO2-SiO2 were compared with Pt/SiO2 and Pt/Al2O3 in fresh, sulfated, and hydrothermally aged states. The structure of the catalysts was characterized with BET, XRD, TEM, EDS, EXAFS, XANES, TPD and TPR to help interpret the CO oxidation performance. Higher dispersion, stability, and oxidation state of Pt were achieved on TiO2-SiO2 and ZrO2-SiO2 supports due to stronger metal-support interaction leading to superior CO oxidation performance compared to Pt/SiO2 and Pt/Al2O3. TiO2 and ZrO2 coatings introduced surface acidity but negligible basicity, which is a likely reason for the weak and low adsorption of SO2. The results suggest that the sol-gel coating of SiO2 with metal oxides could be an attractive strategy for designing automotive oxidation catalysts with enhanced performance such as low-temperature activity, sulfur tolerance, and hydrothermal stability.

  9. Amorphous LiCoO2sbnd Li2SO4 active materials: Potential positive electrodes for bulk-type all-oxide solid-state lithium batteries with high energy density

    Science.gov (United States)

    Nagao, Kenji; Hayashi, Akitoshi; Deguchi, Minako; Tsukasaki, Hirofumi; Mori, Shigeo; Tatsumisago, Masahiro

    2017-04-01

    Newly amorphous Li2-x/100Cox/100S1-x/100O4-x/50 (xLiCoO2·(100-x)Li2SO4 (mol%)) positive electrode active materials are synthesized using mechanochemical techniques. SEM observation indicates that average radii of the Li1.2Co0.8S0.2O2.4 (80LiCoO2·20Li2SO4 (mol%)) particles are about 3 μm. HR-TEM images indicate that the particles comprise nano-crystalline and amorphous phases. The crystalline phase is attributable to cubic LiCoO2 phase. These active materials exhibit a high electronic conductivity of around 10-5-10-1 S cm-1 and an ionic conductivity of around 10-7-10-6 S cm-1 at room temperature. Bulk-type all-oxide solid-state cells (Lisbnd In alloy/Li3BO3-based glass-ceramic electrolyte/amorphous Li2-x/100Cox/100S1-x/100O4-x/50) are fabricated by pressing at room temperature without high temperature sintering. Although the cell with the milled LiCoO2 shows no capacity, the cell using the Li1.2Co0.8S0.2O2.4 electrode with no conductive components (ca. 150 μm thickness) operates as a secondary battery at 100 °C, with an average discharge potential of 3.3 V (vs. Li+/Li) and discharge capacity of 163 mAh g-1. A positive electrode with large amounts of active materials is suitable for achieving high energy density in all-solid-state batteries. These newly synthesized amorphous Li2-x/100Cox/100S1-x/100O4-x/50 electrodes with ionic and electronic conductivities and good processability meet that demand.

  10. Electronic structure of CuO2 planes: From insulator to superconductor

    Science.gov (United States)

    Larosa, S.; Vobornik, I.; Zwick, F.; Berger, H.; Grioni, M.; Margaritondo, G.; Kelley, R. J.; Onellion, M.; Chubukov, A.

    1997-07-01

    Using angle-resolved photoemission and linearly polarized synchrotron radiation, we measured the electronic band structure of electronic states of CuO2 plane materials ranging from insulators (Sr2CuO2Cl2) to overdoped superconductors (Bi2Sr2CaCu2O8+x). We report three results: (i) The CuO2 containing insulator possesses a spin-density-wave (SDW) ground state; (ii) there are precursors of the SDW state for underdoped Bi2Sr2CaCu2O8+x; (iii) an extended saddle-point-type van Hove singularity is neither a necessary nor a sufficient condition for a high superconducting transition temperature, Tc.

  11. The dispersed fluorescence spectrum of NaAr - Ground and excited state potential curves

    Science.gov (United States)

    Tellinghuisen, J.; Ragone, A.; Kim, M. S.; Auerbach, D. J.; Smalley, R. E.; Wharton, L.; Levy, D. H.

    1979-01-01

    Potential curves for the ground state and the first excited state of NaAr were determined. The van der Waals molecule NaAr was prepared by supersonic free jet expansion of a mixture of sodium, argon, and helium. The electronic transition from the ground state to the first excited state A2pi was excited by a tunable dye laser and the resulting fluorescence was studied. The dispersed fluorescence spectra show discrete and diffuse features, corresponding to transitions from excited vibrational levels of the A state to bound and unbound levels of the x state. The characteristic reflection structure in the bound-free spectra permits an unambiguous assignment of the vibrational numbering in the A state, and this assignment together with previously measured spectroscopic constants are used to calculate the potential curve of the A state. The discrete structure in the fluorescence spectra is used to determine the potential curve of the x state in the well region, and the repulsive part of the X curve is then deduced through trial-and-error simulation of the bound-free spectra.

  12. Quantum annealing search of Ising spin glass ground state(s) with tunable transverse and longitudinal fields

    Science.gov (United States)

    Rajak, A.; Chakrabarti, B. K.

    2014-09-01

    Here we first discuss briefly the quantum annealing technique. We then study the quantum annealing of Sherrington-Kirkpatrick spin glass model with the tuning of both transverse and longitudinal fields. Both the fields are time-dependent and vanish adiabatically at the same time, starting from high values. We solve, for rather small systems, the time-dependent Schrodinger equation of the total Hamiltonian by employing a numerical technique. At the end of annealing we obtain the final state having high overlap with the exact ground state(s) of classical spin glass system (obtained independently).

  13. Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.

    Science.gov (United States)

    Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser

    2014-02-18

    The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the ground state for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from

  14. Ground and Excited States Of OH(-)(H2O)n Clusters.

    Science.gov (United States)

    Zanuttini, David; Gervais, Benoit

    2015-07-23

    We present an ab initio study of OH(-)(H2O)n (n = 1-7) clusters in their lowest three singlet and two triplet electronic states, calculated with the RASPT2 method. Minimum energy structures were obtained by geometry optimization for both (a) the 1(1)Σ(+) ground state and (b) the 1(3)Π excited state. From these structures, vertical detachment energies (VDEs), transition energies, and atomic charges were calculated. (a) We found that ground-state geometries present the hydroxide at the surface, accepting three and four H bonds from water. The excess charge is strongly stabilized by water up to a VDE of 6.7 eV for n = 7. Bound singlet excited states for ground-state geometries exist for n ≥ 3, and their VDE increases up to 1 eV for n = 7. (b) The 1(3)Π state equilibrium geometries completely differ from the ground-state geometries. They are characterized by the hydroxide acting as a single H bond donor to a water molecule, which then donates a H-bond to two others, forming a "tree" pattern. All minimum energy structures present this "tree" pattern and a constant total number of 2n - 2 H bonds, or equivalently 3 dangling hydrogens. The excess charge stabilizes from n = 2 and goes mainly at the surface, on the dangling hydrogens of water. An almost neutral OH radical is then formed. Resulting structural resemblances with the neutral system make the VDEs of the first excited states weakly geometry dependent but size sensitive because of additive polarization effects. In contrast, the 1(1)Σ(+) state at the 1(3)Π geometries is strongly sensitive to structural patterns. We bring out existing correlations between these patterns and the corresponding 1(1)Σ(+) state energy increase, which leads to couplings with excited states and possibly to an inversion of the state energy order. From these assessments, we propose a scenario for recombination of aqueous hydroxide following excitation in a charge-transfer-to-solvent state.

  15. All solid-state solar cells based on CH3NH3PbI3-sensitized TiO2 nanotube arrays

    Science.gov (United States)

    Yang, Xiuchun; Liu, Wei; Ren, Peng

    2016-09-01

    TiO2 nanotube arrays (TiO2 NTAs) were firstly used as photoanode in methylammonium lead iodide (CH3NH3PbI3) perovskite/TiO2 NTAs heterojunction solar cell, where CH3NH3PbI3 functions as both light absorber and hole conductor. The composition, structure and photoelectrochemical properties of the as-prepared samples were characterized by x-ray diffractometer (XRD), field-emission scanning electron microscope (FE-SEM), ultraviolet-visible (UV-vis) spectrophotometer and electrochemical workstation. The results indicate that the as-prepared CH3NH3PbI3 belongs to the cubic crystal system, and TiO2 NTAs sensitized by 0.3 M CH3NH3I and PbI2 exhibit the best photoelectrochemical properties with an open-circuit voltage of 0.422 V and a short-circuit current density of 173.4 μA cm-2. The EIS result shows that the extremely large resistance at CH3NH3PbI3/FTO interface contributes to the low current density of the perovskite solar cell.

  16. Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico.

    Science.gov (United States)

    Villalba, L; Colmenero Sujo, L; Montero Cabrera, M E; Cano Jiménez, A; Rentería Villalobos, M; Delgado Mendoza, C J; Jurado Tenorio, L A; Dávila Rangel, I; Herrera Peraza, E F

    2005-01-01

    This paper reports (222)Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited (222)Rn concentrations exceeding 11Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of (222)Rn found may be entirely attributed to the nature of aquifer rocks.

  17. Progress in the Rotational Analysis of the Ground and Low-Lying Vibrationally Excited States of Malonaldehyde

    Science.gov (United States)

    Goudreau, E. S.; Tokaryk, Dennis W.; Ross, Stephen Cary; Billinghurst, Brant E.

    2016-06-01

    Despite being an important prototype molecule for intramolecular proton tunnelling, the far-IR spectrum of the internally hydrogen-bonded species malonaldehyde (C_3O_2H_4) is not yet well understood. In the talk I gave at the ISMS meeting in 2015 I discussed the high-resolution spectra we obtained at the Canadian Light Source synchrotron in Saskatoon, Saskatchewan. These spectra include a number of fundamental vibrational bands in the 100-2000 cm-1 region. In our efforts to analyze these bands we have noticed that our ground state combination differences show a large drift (up to an order of magnitude larger than our experimental error) away from those calculated using constants established by Baba et al., particularly in regions of high J (above 30) and low Ka (below 5). An examination of the previous microwave and far-IR studies reveals that this region of J-Ka space was not represented in the lines that Baba et al. used to generate the values for their fitting parameters. By including our own measurements in the fitting, we were able to improve the characterization of the ground state so that it is now consistent with all of the existing data. This characterization now covers a much larger range of J-Ka space and has enabled us to make significant progress in analyzing our far-IR synchrotron spectra. These include an excited vibrational state at 241 cm-1 as well as several states split by the tunnelling effect at higher wavenumber. T. Baba, T. Tanaka, I. Morino, K. M. T. Yamada, K. Tanaka. Detection of the tunneling-rotation transitions of malonaldehyde in the submillimeter-wave region. J. Chem. Phys., 110. 4131-4133 (1999) P. Turner, S. L. Baughcum, S. L. Coy, Z. Smith. Microwave Spectroscopic Study of Malonaldehyde. 4. Vibration-Rotation Interaction in Parent Species. J. Am. Chem. Soc., 106. 2265-2267 (1984) D. W. Firth, K. Beyer, M. A. Dvorak, S. W. Reeve, A. Grushow, K. R. Leopold. Tunable far-infrared spectroscopy of malonaldehyde. J. Chem. Phys., 94. 1812

  18. Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy

    CERN Multimedia

    Lievens, P; Rajabali, M M; Krieger, A R

    By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\

  19. Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy

    CERN Multimedia

    Koester, U H; Kalaninova, Z; Imai, N

    2007-01-01

    We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.

  20. Three-dimensional quantum calculations on the ground and excited state vibrations of ethylene

    Science.gov (United States)

    Groenenboom, Gerrit Cornelis

    Three dimensional potential energy surfaces of the ground and excited states of ethylene were calculated at the MRCEPA (Multi Reference Coupled Electronic Pair Approximation) level. The modes included are the torsion, the CC stretch, and the symmetric scissors. Full vibrational calculations were performed using the Lanczos/grid method. The avoided crossing between the V and the R state was dealt with in a diabetic model. The ground state results agree within 3 up to the highest vibrational level known experimentally. The origin and the maximum of the V back arrow N band are calculated at 5.68 and 7.82 eV, respectively, approximately 0.2 eV above the somewhat ambiguous experimental values. This work considerably diminishes the existing gap of approximately 0.5 eV between theory and experiment.

  1. Ground states of bilayered and extended t-J-U models

    Energy Technology Data Exchange (ETDEWEB)

    Voo, Khee-Kyun, E-mail: kkvoo@mail.oit.edu.tw

    2015-09-04

    The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree–Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron–hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates. - Highlights: • Ground states in doped bilayered t-J-U models are studied. • Variational wave functions are Gutzwiller projected wave functions. • Site double occupancies are variational parameters. • Spontaneous interlayer phase separation may occur in bilayers. • Stronger tendency toward phase separation in electron doped bilayers.

  2. Ground-State Cooling of a Mechanical Oscillator by Interference in Andreev Reflection

    Science.gov (United States)

    Stadler, P.; Belzig, W.; Rastelli, G.

    2016-11-01

    We study the ground-state cooling of a mechanical oscillator linearly coupled to the charge of a quantum dot inserted between a normal metal and a superconducting contact. Such a system can be realized, e.g., by a suspended carbon nanotube quantum dot with a capacitive coupling to a gate contact. Focusing on the subgap transport regime, we analyze the inelastic Andreev reflections which drive the resonator to a nonequilibrium state. For small coupling, we obtain that vibration-assisted reflections can occur through two distinct interference paths. The interference determines the ratio between the rates of absorption and emission of vibrational energy quanta. We show that ground-state cooling of the mechanical oscillator can be achieved for many of the oscillator's modes simultaneously or for single modes selectively, depending on the experimentally tunable coupling to the superconductor.

  3. Vacuum polarization in the ground states of bi-muonic helium atoms

    Energy Technology Data Exchange (ETDEWEB)

    Frolov, Alexei M [Department of Chemistry, Queen' s University, Kingston, ON K7L 3N6 (Canada)

    2004-11-28

    The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 1{sup 1}(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic {sup 3}He{mu}{sub 2} and {sup 4}He{mu}{sub 2} atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 1{sup 1}(S 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.

  4. Experimental and theoretical dipole moments of purines in their ground and lowest excited singlet states

    Science.gov (United States)

    Aaron, Jean-Jacques; Diabou Gaye, Mame; Párkányi, Cyril; Cho, Nam Sook; Von Szentpály, László

    1987-01-01

    The ground-state dipole moments of seven biologically important purines (purine, 6-chloropurine, 6-mercaptopurine, hypoxanthine, theobromine, theophylline and caffeine) were determined at 25°C in acetic acid (all the above compounds with the exception of purine) and in ethyl acetate (purine, theophylline and caffeine). Because of its low solubility, it was not possible to measure the dipole moment of uric acid. The first excited singlet-state dipole moments were obtained on the basis of the Bakhshiev and Chamma—Viallet equations using the variation of the Stokes shift with the solvent dielectric constant-refractive index term. The theoretical dipole moments for all the purines listed above and including uric acid were calculated by combining the use of the PPP (π-LCI-SCF-MO) method for the π-contribution to the overall dipole moment with the σ-contribution obtained as a vector sum of the σbond moments and group moments. The experimental and theoretical values were compared with the data available in the literature for some of the purines under study. For several purines, the calculations were carried out for different tautomeric forms. Excited singlet-state dipole moments are smaller than the ground-state values by 0.8 to 2.2 Debye units for all purines under study with the exception of 6-chloropurine. The effects of the structure upon the ground- and excited-state dipole moments of the purines are discussed.

  5. Spectroscopy of ground and excited states of pseudoscalar and vector charmonium and bottomonium

    Science.gov (United States)

    Negash, Hluf; Bhatnagar, Shashank

    2016-07-01

    In this paper, we calculate the mass spectrum, weak decay constants, two photon decay widths, and two-gluon decay widths of ground (1S) and radially excited (2S, 3S,…) states of pseudoscalar charmoniuum and bottomonium such as ηc and ηb, as well as the mass spectrum and leptonic decay constants of ground state (1S), excited (2S, 1D, 3S, 2D, 4S,…, 5D) states of vector charmonium and bottomonium such as J/ψ, and Υ, using the formulation of Bethe-Salpeter equation under covariant instantaneous ansatz (CIA). Our results are in good agreement with data (where ever available) and other models. In this framework, from the beginning, we employ a 4 × 4 representation for two-body (qq¯) BS amplitude for calculating both the mass spectra as well as the transition amplitudes. However, the price we have to pay is to solve a coupled set of equations for both pseudoscalar and vector quarkonia, which we have explicitly shown get decoupled in the heavy-quark approximation, leading to mass spectral equation with analytical solutions for both masses, as well as eigenfunctions for all the above states, in an approximate harmonic oscillator basis. The analytical forms of eigenfunctions for ground and excited states so obtained are used to evaluate the decay constants and decay widths for different processes.

  6. Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels

    CERN Document Server

    Vexiau, R; Aymar, M; Bouloufa-Maafa, N; Dulieu, O

    2015-01-01

    We have calculated the isotropic $C\\_6$ coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state $X^1\\Sigma^+$. We consider the ten species made up of $^7$Li, $^{23}$Na, $^{39}$K, $^{87}$Rb and $^{133}$Cs. Following our previous work [M.~Lepers \\textit{et.~al.}, Phys.~Rev.~A \\textbf{88}, 032709 (2013)] we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it i...

  7. Ground and Low-Lying Collective States of Rotating Three-Boson System

    Science.gov (United States)

    Imran, Mohd.; Ahsan, M. A. H.

    2016-04-01

    The ground and low-lying collective states of a rotating system of N = 3 bosons harmonically confined in quasi-two-dimension and interacting via repulsive finite-range Gaussian potential is studied in weakly to moderately interacting regime. The N-body Hamiltonian matrix is diagonalized in subspaces of quantized total angular momenta 0 ≥ L ≥ 4N to obtain the ground and low-lying eigenstates. Our numerical results show that breathing modes with N-body eigenenergy spacing of 2ħω⊥, known to exist in strictly 2D system with zero-range (δ-function) interaction potential, may as well exist in quasi-2D system with finite-range Gaussian interaction potential. To gain an insight into the many-body states, the von Neumann entropy is calculated as a measure of quantum correlation and the conditional probability distribution is analyzed for the internal structure of the eigenstates. In the rapidly rotating regime the ground state in angular momentum subspaces L = (q/2)N (N - 1) with q = 2, 4 is found to exhibit the anticorrelation structure suggesting that it may variationally be described by a Bose-Laughlin like state. We further observe that the first breathing mode exhibits features similar to the Bose-Laughlin state in having eigenenergy, von Neumann entropy and internal structure independent of interaction for the three-boson system considered here. On the contrary, for eigenstates lying between the Bose-Laughlin like ground state and the first breathing mode, values of eigenenergy, von Neumann entropy and internal structure are found to vary with interaction.

  8. Nanocrystalline TiO2/SnO2 heterostructures for gas sensing.

    Science.gov (United States)

    Lyson-Sypien, Barbara; Kusior, Anna; Rekas, Mieczylaw; Zukrowski, Jan; Gajewska, Marta; Michalow-Mauke, Katarzyna; Graule, Thomas; Radecka, Marta; Zakrzewska, Katarzyna

    2017-01-01

    The aim of this research is to study the role of nanocrystalline TiO2/SnO2 n-n heterojunctions for hydrogen sensing. Nanopowders of pure SnO2, 90 mol % SnO2/10 mol % TiO2, 10 mol % SnO2/90 mol % TiO2 and pure TiO2 have been obtained using flame spray synthesis (FSS). The samples have been characterized by BET, XRD, SEM, HR-TEM, Mössbauer effect and impedance spectroscopy. Gas-sensing experiments have been performed for H2 concentrations of 1-3000 ppm at 200-400 °C. The nanomaterials are well-crystallized, anatase TiO2, rutile TiO2 and cassiterite SnO2 polymorphic forms are present depending on the chemical composition of the powders. The crystallite sizes from XRD peak analysis are within the range of 3-27 nm. Tin exhibits only the oxidation state 4+. The H2 detection threshold for the studied TiO2/SnO2 heterostructures is lower than 1 ppm especially in the case of SnO2-rich samples. The recovery time of SnO2-based heterostructures, despite their large responses over the whole measuring range, is much longer than that of TiO2-rich samples at higher H2 flows. TiO2/SnO2 heterostructures can be intentionally modified for the improved H2 detection within both the small (1-50 ppm) and the large (50-3000 ppm) concentration range. The temperature Tmax at which the semiconducting behavior begins to prevail upon water desorption/oxygen adsorption depends on the TiO2/SnO2 composition. The electrical resistance of sensing materials exhibits a power-law dependence on the H2 partial pressure. This allows us to draw a conclusion about the first step in the gas sensing mechanism related to the adsorption of oxygen ions at the surface of nanomaterials.

  9. Nanocrystalline TiO2/SnO2 heterostructures for gas sensing

    Science.gov (United States)

    Kusior, Anna; Rekas, Mieczylaw; Zukrowski, Jan; Gajewska, Marta; Michalow-Mauke, Katarzyna; Graule, Thomas; Radecka, Marta; Zakrzewska, Katarzyna

    2017-01-01

    The aim of this research is to study the role of nanocrystalline TiO2/SnO2 n–n heterojunctions for hydrogen sensing. Nanopowders of pure SnO2, 90 mol % SnO2/10 mol % TiO2, 10 mol % SnO2/90 mol % TiO2 and pure TiO2 have been obtained using flame spray synthesis (FSS). The samples have been characterized by BET, XRD, SEM, HR-TEM, Mössbauer effect and impedance spectroscopy. Gas-sensing experiments have been performed for H2 concentrations of 1–3000 ppm at 200–400 °C. The nanomaterials are well-crystallized, anatase TiO2, rutile TiO2 and cassiterite SnO2 polymorphic forms are present depending on the chemical composition of the powders. The crystallite sizes from XRD peak analysis are within the range of 3–27 nm. Tin exhibits only the oxidation state 4+. The H2 detection threshold for the studied TiO2/SnO2 heterostructures is lower than 1 ppm especially in the case of SnO2-rich samples. The recovery time of SnO2-based heterostructures, despite their large responses over the whole measuring range, is much longer than that of TiO2-rich samples at higher H2 flows. TiO2/SnO2 heterostructures can be intentionally modified for the improved H2 detection within both the small (1–50 ppm) and the large (50–3000 ppm) concentration range. The temperature T max at which the semiconducting behavior begins to prevail upon water desorption/oxygen adsorption depends on the TiO2/SnO2 composition. The electrical resistance of sensing materials exhibits a power-law dependence on the H2 partial pressure. This allows us to draw a conclusion about the first step in the gas sensing mechanism related to the adsorption of oxygen ions at the surface of nanomaterials. PMID:28144570

  10. Long-range magnetic fields in the ground state of the Standard Model plasma

    CERN Document Server

    Boyarsky, Alexey; Shaposhnikov, Mikhail

    2012-01-01

    In thermal equilibrium the ground state of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at non-zero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation can occur in the early Universe and may play an important role in its subsequent evolution.

  11. Long-Range Magnetic Fields in the Ground State of the Standard Model Plasma

    Science.gov (United States)

    Boyarsky, Alexey; Ruchayskiy, Oleg; Shaposhnikov, Mikhail

    2012-09-01

    In thermal equilibrium the ground state of the plasma of Standard Model particles is determined by temperature and exactly conserved combinations of baryon and lepton numbers. We show that at nonzero values of the global charges a translation invariant and homogeneous state of the plasma becomes unstable and the system transits into a new equilibrium state, containing a large-scale magnetic field. The origin of this effect is the parity-breaking character of weak interactions and chiral anomaly. This situation could occur in the early Universe and may play an important role in its subsequent evolution.

  12. Ground state of an antiferromagnetic superconductor in the presence of a homogeneous magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Suzumura, Y.; Naji, A.D.S. (Waterloo Univ., Ontario (Canada). Dept. of Physics)

    1981-11-01

    The effect of a homogeneous magnetic field, H/sub 0/. on the ground state of an antiferromagnetic superconductor has been investigated. Assuming a one-dimensional like half-filled band, a new state has been found having gapless superconductivity and H/sub 0/-dependent order parameter. This state exists for Hsub(Q)/..delta../sub 0/ > 0.22 and when ..delta.. - Hsub(Q) <= H/sub 0/ < ..delta.. + Hsub(Q) Hsub(Q) is the staggered magnetic field, ..delta.. is the superconducting order parameter and ..delta../sub 0/ is ..delta.. in the absence of Hsub(Q) and H/sub 0/.

  13. Extended Ho\\v{r}ava Gravity with Physical Ground-State Wavefunction

    CERN Document Server

    Shu, Fu-Wen

    2010-01-01

    We propose a new extended theory of Ho\\v{r}ava gravity based on the following three conditions: (i) UV completion, (ii) healthy IR behavior and (iii) a stable vacuum state in quantized version of the theory. Compared with other extended theories, we stress that any realistic theory of gravity must have physical ground states when quantization is performed. To fulfill the three conditions, we softly break the detailed balance but keep its basic structure unchanged. It turns out that the new model constructed in this way can avoid the strong coupling problem and remains power-counting renormalizable, moreover, it has a stable vacuum state by an appropriate choice of parameters.

  14. Ground-state isolation and discrete flows in a rationally extended quantum harmonic oscillator

    CERN Document Server

    Cariñena, José F

    2016-01-01

    Ladder operators for the simplest version of a rationally extended quantum harmonic oscillator (REQHO) are constructed by applying a Darboux transformation to the quantum harmonic oscillator system. It is shown that the physical spectrum of the REQHO carries a direct sum of a trivial and an infinite-dimensional irreducible representation of the polynomially deformed bosonized osp(1|2) superalgebra. In correspondence with this the ground state of the system is isolated from other physical states but can be reached by ladder operators via non-physical energy eigenstates, which belong to either an infinite chain of similar eigenstates or to the chains with generalized Jordan states. We show that the discrete chains of the states generated by ladder operators and associated with physical energy levels include six basic generalized Jordan states, in comparison with the two basic Jordan states entering in analogous discrete chains for the quantum harmonic oscillator.

  15. Structural instability and ground state of the U{sub 2}Mo compound

    Energy Technology Data Exchange (ETDEWEB)

    Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)

    2015-11-15

    This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.

  16. Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

    Science.gov (United States)

    Kvaal, Simen; Helgaker, Trygve

    2015-11-14

    The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

  17. BCS Ground State and XXZ Antiferromagnetic Model as SU(2), SU(1,1) Coherent States: An Algebraic Diagonalization Method

    Institute of Scientific and Technical Information of China (English)

    XIE Bing-Hao; ZHANG Hong-Biao; CHEN Jing-Ling

    2002-01-01

    An algebraic diagonalization method is proposed. As two examples, the Hamiltonians of BCS ground stateunder mean-field approximation and XXZ antiferromagnetic model in linear spin-wave frame have been diagonalized byusing SU(2), SU(1,1) Lie algebraic method, respectively. Meanwhile, the eigenstates of the above two models are revealedto be SU(2), SU(1,1) coherent states, respectively. The relation between the usual Bogoliubov Valatin transformationand the algebraic method in a special case is also discussed.

  18. Ground-state charge transfer as a mechanism for surface-enhanced Raman scattering

    Science.gov (United States)

    Lippitsch, Max E.

    1984-03-01

    A model is presented for the contribution of ground-state charge transfer between a metal and adsorbate to surface-enhanced Raman scattering (SERS). It is shown that this contribution can be understood using the vibronic theory for calculating Raman intensities. The enhancement is due to vibronic coupling of the molecular ground state to the metal states, the coupling mechanism being a modulation of the ground-state charge-transfer energy by the molecular vibrations. An analysis of the coupling operator gives the selection rules for this process, which turn out to be dependent on the overall symmetry of the adsorbate-metal system, even if the charge transfer is small enough for the symmetry of the adsorbate to remain the same as that of the free molecule. It is shown that the model can yield predictions on the properties of SERS, e.g., specificity to adsorption geometry, appearance of forbidden bands, dependence on the applied potential, and dependence on the excitation wavelength. The predictions are in good agreement with experimental results. It is also deduced from this model that in many cases atomic-scale roughness is a prerequisite for the observation of SERS. A result on the magnitude of the enhancement can only be given in a crude approximation. Although in most cases an additional electromagnetic enhancement seems to be necessary to give an observable signal, this charge-transfer mechanism should be important in many SERS systems.

  19. Antiferromagnetic ground state with pair-checkerboard order in FeSe

    Science.gov (United States)

    Cao, Hai-Yuan; Chen, Shiyou; Xiang, Hongjun; Gong, Xin-Gao

    2015-01-01

    A monolayer FeSe thin film grown on SrTiO3(001) (STO) shows the sign of Tc>77 K , which is higher than the Tc record of 56 K for bulk FeAs-based superconductors. However, little is known about the magnetic ground state of FeSe, which should be closely related to its unusual superconductivity. Previous studies presume the collinear stripe antiferromagnetic (AFM) state as the ground state of FeSe, the same as that in FeAs superconductors. Here we find a magnetic order named the "pair-checkerboard AFM" as the magnetic ground state of tetragonal FeSe. The pair-checkerboard order results from the interplay between the nearest-, next-nearest, and unnegligible next-next-nearest neighbor magnetic exchange couplings of Fe atoms. The monolayer FeSe in pair-checkerboard order shows an unexpected insulating behavior with a Dirac-cone-like band structure related to the specific orbital order of the dx z and dy z characters of Fe atoms, which could explain the recently observed insulator-superconductor transition. The present results cast insights on the magnetic ordering in FeSe monolayer and its derived superconductors.

  20. The role of macrocyclic ligands in the peroxo/superoxo nature of Ni-O2 biomimetic complexes.

    Science.gov (United States)

    Zapata-Rivera, Jhon; Caballol, Rosa; Calzado, Carmen J

    2012-06-15

    The impact of the macrocyclic ligand on the electronic structure of two LNi-O2 biomimetic adducts, [Ni(12-TMC)O2](+) (12-TMC = 1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane) and [Ni(14-TMC)O2](+) (14-TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane), has been inspected by means of difference-dedicated configuration interaction calculations and a valence bond reading of the wavefunction. The system containing the 12-membered macrocyclic ligand has been experimentally described as a side-on nickel(III)-peroxo complex, whereas the 14-membered one has been characterized as an end-on nickel(II)-superoxide. Our results put in evidence the relationship between the steric effect of the macrocyclic ligand, the O2 coordination mode and the charge transfer extent between the Ni center and the O2 molecule. The 12-membered macrocyclic ligand favors a side-on coordination, a most efficient overlap between Ni 3d and O2 π* orbitals and, consequently, a larger charge transfer from LNi fragment to O2 molecule. The analysis of the ground-state electronic structure shows an enhancement of the peroxide nature of the Ni-O2 interaction for [Ni(12-TMC)O2](+), although a dominant superoxide character is found for both systems.

  1. Nationwide outbreak of multidrug-resistant Salmonella Heidelberg infections associated with ground turkey: United States, 2011.

    Science.gov (United States)

    Routh, J A; Pringle, J; Mohr, M; Bidol, S; Arends, K; Adams-Cameron, M; Hancock, W T; Kissler, B; Rickert, R; Folster, J; Tolar, B; Bosch, S; Barton Behravesh, C; Williams, I T; Gieraltowski, L

    2015-11-01

    On 23 May 2011, CDC identified a multistate cluster of Salmonella Heidelberg infections and two multidrug-resistant (MDR) isolates from ground turkey retail samples with indistinguishable pulsed-field gel electrophoresis patterns. We defined cases as isolation of outbreak strains in persons with illness onset between 27 February 2011 and 10 November 2011. Investigators collected hypothesis-generating questionnaires and shopper-card information. Food samples from homes and retail outlets were collected and cultured. We identified 136 cases of S. Heidelberg infection in 34 states. Shopper-card information, leftover ground turkey from a patient's home containing the outbreak strain and identical antimicrobial resistance profiles of clinical and retail samples pointed to plant A as the source. On 3 August, plant A recalled 36 million pounds of ground turkey. This outbreak increased consumer interest in MDR Salmonella infections acquired through United States-produced poultry and played a vital role in strengthening food safety policies related to Salmonella and raw ground poultry.

  2. Ground States for the Schrödinger Systems with Harmonic Potential and Combined Power-Type Nonlinearities

    Directory of Open Access Journals (Sweden)

    Baiyu Liu

    2014-01-01

    Full Text Available We consider a class of coupled nonlinear Schrödinger systems with potential terms and combined power-type nonlinearities. We establish the existence of ground states, by using a variational method. As an application, some symmetry results for ground states of Schrödinger systems with harmonic potential terms are obtained.

  3. Properties of the ground state in a spin-2 transverse Ising model with the presence of a crystal field

    Institute of Scientific and Technical Information of China (English)

    姜伟; 魏国柱; 杜安; 张起

    2002-01-01

    The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal field arestudied by using the effective-field theory with correlations. The longitudinal and transverse magnetizations, the phasediagram and the internal energy in the ground state are given numerically for a honeycomb lattice (z=3).

  4. Properties of the ground state in a spin—2 transverse Ising model with the presence of a srystal field

    Institute of Scientific and Technical Information of China (English)

    姜伟; 魏国柱; 等

    2002-01-01

    The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal of a crystal field are studied by using the effective-field theory with correlations,The longitudinal and transverse magnetizations,the phase diagram and the internal energy in the ground state are given numerically for a honeycomb lattice(z=3).

  5. The role of charge transfer in the oxidation state change of Ce atoms in the TM13-CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation.

    Science.gov (United States)

    Tereshchuk, Polina; Freire, Rafael L H; Ungureanu, Crina G; Seminovski, Yohanna; Kiejna, Adam; Da Silva, Juarez L F

    2015-05-28

    Despite extensive studies of transition metal (TM) clusters supported on ceria (CeO2), fundamental issues such as the role of the TM atoms in the change in the oxidation state of Ce atoms are still not well understood. In this work, we report a theoretical investigation based on static and ab initio molecular dynamics density functional theory calculations of the interaction of 13-atom TM clusters (TM = Pd, Ag, Pt, Au) with the unreduced CeO2(111) surface represented by a large surface unit cell and employing Hubbard corrections for the strong on-site Coulomb correlation in the Ce f-electrons. We found that the TM13 clusters form pyramidal-like structures on CeO2(111) in the lowest energy configurations with the following stacking sequence, TM/TM4/TM8/CeO2(111), while TM13 adopts two-dimensional structures at high energy structures. TM13 induces a change in the oxidation state of few Ce atoms (3 of 16) located in the topmost Ce layer from Ce(IV) (itinerant Ce f-states) to Ce(III) (localized Ce f-states). There is a charge flow from the TM atoms to the CeO2(111) surface, which can be explained by the electronegativity difference between the TM (Pd, Ag, Pt, Au) and O atoms, however, the charge is not uniformly distributed on the topmost O layer due to the pressure induced by the TM13 clusters on the underlying O ions, which yields a decrease in the ionic charge of the O ions located below the cluster and an increase in the remaining O ions. Due to the charge flow mainly from the TM8-layer to the topmost O-layer, the charge cannot flow from the Ce(IV) atoms to the O atoms with the same magnitude as in the clean CeO2(111) surface. Consequently, the effective cationic charge decreases mainly for the Ce atoms that have a bond with the O atoms not located below the cluster, and hence, those Ce atoms change their oxidation state from IV to III. This increases the size of the Ce(III) compared with the Ce(IV) cations, which builds-in a strain within the topmost Ce layer, and

  6. An exploration of electronic structure and nuclear dynamics in tropolone. I. The X~ 1A1 ground state

    Science.gov (United States)

    Burns, Lori A.; Murdock, Daniel; Vaccaro, Patrick H.

    2006-05-01

    The ground electronic state (X˜A11) of tropolone has been examined theoretically by exploiting extensive sets of basis functions [e.g., 6-311++G(d,p) and aug-cc-pVDZ] in conjunction with the high levels of electron correlation made possible by density functional (DFT/B3LYP), Møller-Plesset perturbation (MP2), and coupled-cluster [CCSD and CCSD(T)] methods. Unconstrained MP2 and CCSD optimization procedures performed with the reference 6-311++G(d,p) basis predict a slightly nonplanar equilibrium structure characterized by a small barrier to skeletal inversion (⩽10cm-1 magnitude). Complementary harmonic frequency analyses have shown this nonplanarity to be a computational artifact arising from adversely tuned carbon d-orbital exponents embodied in the standard definitions of several Pople-type basis sets. Correlation-consistent bases such as Dunning's aug-cc-pVDZ are less susceptible to these effects and were employed to confirm that the X˜A11 hypersurface supports a rigorously planar global minimum. The fully optimized geometries and vibrational force fields obtained by applying potent coupled-cluster schemes to the relaxed-equilibrium (Cs) and transition-state (C2v) conformers of tropolone afford a trenchant glimpse of the key features that mediate intramolecular hydron exchange in this model system. By incorporating perturbative triples corrections at the substantial CCSD(T) level of theory, an interoxygen distance of rO ⋯O=2.528Å was determined for the minimum-energy configuration, with the accompanying proton-transfer reaction being hindered by a barrier of 2557.0cm-1 height. The potential energy landscape in tropolone, as well as the nature of the attendant hydron migration process, is discussed within the framework of the encompassing G4 molecular symmetry group.

  7. Synthesis of mesoporous anatase TiO2 nanotubes by a hydrothermal treatment and their use in solid-state dye-sensitized solar cells.

    Science.gov (United States)

    Seo, Min-Kang; Park, Soo-Jin

    2011-05-01

    Mesoporous anatase TiO2 nanotubes (NTs) with the diameter of about 7 12 nm and the length of several hundred nanometers were synthesized by a hydrothermal method on commercial TiO2 particles in NaOH followed by HCI washing. The samples were characterized by X-ray diffraction (XRD), transmitting electron microscopy (TEM), and Brunauer-Emmet-Teller (BET) measurements. The hydrothermal treatment temperature at 130 degrees C was shown to affect not only the extent of particle-to-sheet conversion, and thus the resulting structures of the NTs, but also the anatase-to-rutile transformation. The surface area of the NTs was 200 m2g(-1). This value was much higher in comparison to TiO2 nanoparticles of 50 m2g(-1). It was also found that the NT photoelectrodes had a pronounced impact on the performance of solar cells as compared to nanoparticle ones. This was probably due to lead to a significantly higher specific dye loading and, for certain hydrothermal treatments, resulting in a doubling of the solar cell efficiency (in our case from 2.84% to 4.03% of AM 1.5 conditions).

  8. Competing ground states of strongly correlated bosons in the Harper-Hofstadter-Mott model

    Science.gov (United States)

    Natu, Stefan S.; Mueller, Erich J.; Das Sarma, S.

    2016-06-01

    Using an efficient cluster approach, we study the physics of two-dimensional lattice bosons in a strong magnetic field in the regime where the tunneling is much weaker than the on-site interaction strength. We study both the dilute, hard-core bosons at filling factors much smaller than unity occupation per site and the physics in the vicinity of the superfluid-Mott lobes as the density is tuned away from unity. For hard-core bosons, we carry out extensive numerics for a fixed flux per plaquette ϕ =1 /5 and ϕ =1 /3 . At large flux, the lowest-energy state is a strongly correlated superfluid, analogous to He-4, in which the order parameter is dramatically suppressed, but nonzero. At filling factors ν =1 /2 ,1 , we find competing incompressible states which are metastable. These appear to be commensurate density wave states. For small flux, the situation is reversed and the ground state at ν =1 /2 is an incompressible density wave solid. Here, we find a metastable lattice supersolid phase, where superfluidity and density wave order coexist. We then perform careful numerical studies of the physics near the vicinity of the Mott lobes for ϕ =1 /2 and ϕ =1 /4 . At ϕ =1 /2 , the superfluid ground state has commensurate density wave order. At ϕ =1 /4 , incompressible phases appear outside the Mott lobes at densities n =1.125 and n =1.25 , corresponding to filling fractions ν =1 /2 and 1, respectively. These phases, which are absent in single-site mean-field theory, are metastable and have slightly higher energy than the superfluid, but the energy difference between them shrinks rapidly with increasing cluster size, suggestive of an incompressible ground state. We thus explore the interplay between Mott physics, magnetic Landau levels, and superfluidity, finding a rich phase diagram of competing compressible and incompressible states.

  9. Ground Water Atlas of the United States: Segment 1, California, Nevada

    Science.gov (United States)

    Planert, Michael; Williams, John S.

    1995-01-01

    California and Nevada compose Segment 1 of the Ground Water Atlas of the United States. Segment 1 is a region of pronounced physiographic and climatic contrasts. From the Cascade Mountains and the Sierra Nevada of northern California, where precipitation is abundant, to the Great Basin in Nevada and the deserts of southern California, which have the most arid environments in the United States, few regions exhibit such a diversity of topography or environment. Since the discovery of gold in the mid-1800's, California has experienced a population, industrial, and agricultural boom unrivaled by that of any other State. Water needs in California are very large, and the State leads the United States in agricultural and municipal water use. The demand for water exceeds the natural water supply in many agricultural and nearly all urban areas. As a result, water is impounded by reservoirs in areas of surplus and transported to areas of scarcity by an extensive network of aqueducts. Unlike California, which has a relative abundance of water, development in Nevada has been limited by a scarcity of recoverable freshwater. The Truckee, the Carson, the Walker, the Humboldt, and the Colorado Rivers are the only perennial streams of significance in the State. The individual basin-fill aquifers, which together compose the largest known ground-water reserves, receive little annual recharge and are easily depleted. Nevada is sparsely populated, except for the Las Vegas, the Reno-Sparks, and the Carson City areas, which rely heavily on imported water for public supplies. Although important to the economy of Nevada, agriculture has not been developed to the same degree as in California due, in large part, to a scarcity of water. Some additional ground-water development might be possible in Nevada through prudent management of the basin-fill aquifers and increased utilization of ground water in the little-developed carbonate-rock aquifers that underlie the eastern one-half of the State

  10. Surface properties of palladium catalysts supported on ternary ZrO2-Al2O3-WOx oxides prepared by the sol-gel method: Study of the chemical state of the support

    Science.gov (United States)

    Barrera, A.; Montoya, J. A.; del Angel, P.; Navarrete, J.; Cano, M. E.; Tzompantzi, F.; López-Gaona, A.

    2012-08-01

    The surface properties of Pd and Pd-Pt catalysts supported on binary ZrO2-WOx and ternary ZrO2-Al2O3-WOx oxides prepared by the sol-gel method were studied. Special attention was paid to the study of the texture of the catalysts as well as the chemical state of tungstated zirconia and tungstated zirconia promoted with alumina in the palladium catalysts. The catalysts were tested in the isomerization of n-hexane and were characterized by N2 physisorption, XRD, TPR, Raman spectroscopy, XPS and FT-IR of adsorbed pyridine. The catalysts had bimodal pore size distributions with mesopores in the range 55-70 Å and macropores of 1000 Å in diameter. The catalysts had a surface WOx coverage (4.4-6.0 W nm-2) lower than that of the theoretical monolayer (7.0 W nm-2). A lower acidity of the ternary ZrO2-Al2O3-WOx oxide as compared to the binary ZrO2-WOx oxide was found. Higher activity in the isomerisation of n-hexane was obtained in the Pd-Pt catalysts supported on ternary ZrAlW oxides prepared by sol-gel that is correlated with the coexistence on the surface of W4+ (WO2) or W0 and W6+ (Al2(WO4)3) species, ZrO2 in the tetragonal phase and a high amount of ZrOx suboxides species in a low oxidation state (Zr3+ and Zr2+).

  11. Construction of the ground state in nonrelativistic QED by continuous flows

    Science.gov (United States)

    Bach, Volker; Könenberg, Martin

    For a nonrelativistic hydrogen atom minimally coupled to the quantized radiation field we construct the ground state projection P by a continuous approximation scheme as an alternative to the iteration scheme recently used by Fröhlich, Pizzo, and the first author [V. Bach, J. Fröhlich, A. Pizzo, Infrared-finite algorithms in QED: The groundstate of an atom interacting with the quantized radiation field, Comm. Math. Phys. (2006), doi: 10.1007/s00220-005-1478-3]. That is, we construct P=limP as the limit of a continuously differentiable family ()t⩾0 of ground state projections of infrared regularized Hamiltonians H. Using the ODE solved by this family of projections, we show that the norm ‖P‖ of their derivative is integrable in t which in turn yields the convergence of P by the fundamental theorem of calculus.

  12. Ground State Properties of New Element Z = 113 and Its Alpha Decay Chain

    Institute of Scientific and Technical Information of China (English)

    TAI Fei; CHEN Ding-Han; XU Chang; REN Zhong-Zhou

    2005-01-01

    @@ We investigate the ground state properties of the new element 278113 and of the α-decay chain with different models, where the new element Z = 113 has been produced at RIKEN in Japan by cold-fusion reaction [Morita et al.J.Phys.Soc.Jpn.73 (2004) 2593].The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model.Theoretical half-lives also reasonably agree with the data.Calculations further show that prolate deformation is important for the ground states of the nuclei in the α-decay chain of 278113.The common points and differences among different models are compared and discussed.

  13. Electromagnetically-induced-transparency ground-state cooling of long ion strings

    Science.gov (United States)

    Lechner, Regina; Maier, Christine; Hempel, Cornelius; Jurcevic, Petar; Lanyon, Ben P.; Monz, Thomas; Brownnutt, Michael; Blatt, Rainer; Roos, Christian F.

    2016-05-01

    Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground-state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.

  14. Energy of ground state in B-B'-U-Hubbard model in approximation of static fluctuations

    CERN Document Server

    Mironov, G I

    2002-01-01

    To explain some features of CuO sub 2 base high-temperature superconductors (HTSC) one should take account of possibility of electron transfer to the crystalline structure mode next to the nearest one. It terms of approximation of static fluctuations one calculated the energy of ground state in two-dimensional B-B'-U Hubbard model. Lattice is assumed to consist of two sublattices formed by various type atoms. The calculation results of ground state energy are compared with the precise solution for one-dimensional Hubbard model derived previously. Comparison of the precise and the approximated solutions shows that approximation of static fluctuations describes adequately behavior of the Hubbard studied model within both weak and strong correlation ranges

  15. Influence of free carriers on exciton ground states in quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Klochikhin, A.A. [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Nuclear Physics Institute, 350000 St. Petersburg (Russian Federation); Kochereshko, V.P., E-mail: vladimir.kochereshko@mail.ioffe.ru [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Spin Optics Laboratory, St. Petersburg State University, 198904 St. Petersburg (Russian Federation); Tatarenko, S. [CEA-CNRS Group “Nanophysique et Semiconducteurs”, Institut Néel, CNRS and Universite Joseph Fourier, 25 Avenue des Martyrs, 38042 Grenoble (France)

    2014-10-15

    The influence of free carriers on the ground state of the exciton at zero magnetic field in a quasi-two-dimensional quantum well that contains a gas of free electrons is considered in the framework of the random phase approximation. The effects of the exciton–charge-density interaction and the inelastic scattering processes due to the electron–electron exchange interaction are taken into account. The effect of phase-space filling is considered using an approximate approach. The results of the calculation are compared with the experimental data. - Highlights: • We discussed the effect of free carriers on the exciton ground state in quantum wells. • The processes of exciton–electron scattering become the most important for excitons in doped QWs. • The direct Coulomb scattering can be neglected. • The most important becomes the exchange inelastic exciton–electron scattering.

  16. VARIATIONAL CALCULATION ON GROUND-STATE ENERGY OF BOUND POLARONS IN PARABOLIC QUANTUM WIRES

    Institute of Scientific and Technical Information of China (English)

    WANG ZHUANG-BING; WU FU-LI; CHEN QING-HU; JIAO ZHENG-KUAN

    2001-01-01

    Within the framework of Feynman path-integral variational theory, we calculate the ground-state energy of a polaron in parabolic quantum wires in the presence of a Coulomb potential. It is shown that the polaronic correction to the ground-state energy is more sensitive to the electron-phonon coupling constant than the Coulomb binding parameter,and it increases monotonically with decreasing effective wire radius. Moreover, compared to the results obtained by Feynman Haken variational path-integral theory, we obtain better results within the Feynman path-integral variational approach (FV approach). Applying our calculation to several polar semiconductor quantum wires, we find that the polaronic correction can be considerably large.

  17. Ultracold Dipolar Gas of Fermionic 23Na40 K Molecules in Their Absolute Ground State.

    Science.gov (United States)

    Park, Jee Woo; Will, Sebastian A; Zwierlein, Martin W

    2015-05-22

    We report on the creation of an ultracold dipolar gas of fermionic 23Na40 K molecules in their absolute rovibrational and hyperfine ground state. Starting from weakly bound Feshbach molecules, we demonstrate hyperfine resolved two-photon transfer into the singlet X 1Σ+|v=0,J=0⟩ ground state, coherently bridging a binding energy difference of 0.65 eV via stimulated rapid adiabatic passage. The spin-polarized, nearly quantum degenerate molecular gas displays a lifetime longer than 2.5 s, highlighting NaK's stability against two-body chemical reactions. A homogeneous electric field is applied to induce a dipole moment of up to 0.8 D. With these advances, the exploration of many-body physics with strongly dipolar Fermi gases of 23Na40K molecules is within experimental reach.

  18. Relativistic analysis of nuclear ground state densities at 135 to 200 MeV

    Indian Academy of Sciences (India)

    M A Suhail; N Neeloffer; Z A Khan

    2005-12-01

    A relativistic analysis of p + 40Ca elastic scattering with different nuclear ground state target densities at 135 to 200 MeV is presented in this paper. It is found that the IGO densities are more consistent in reproducing the data over the energy range considered here. The reproduction of spin-rotation-function data with the simultaneous fitting of differential cross-section and analyzing power, and the appearance of wine-bottle-bottom shaped Re eff() in the transition energy region, sensitively depends on the input nuclear ground state densities and are not solely the relativistic characteristic signatures. We also found that the wine-bottle-bottom shaped Re eff() is preferred by the spin observables in the transition energy region (i.e. 181 MeV to 200 MeV).

  19. Search for $^{12}$C+$^{12}$C clustering in $^{24}$Mg ground state

    Indian Academy of Sciences (India)

    B N JOSHI; ARUN K JAIN; D C BISWAS; B V JOHN; Y K GUPTA; L S DANU; R P VIND; G K PRAJAPATI; S MUKHOPADHYAY; A SAXENA

    2017-02-01

    In the backdrop of many models, the heavy cluster structure of the ground state of $^{24}$Mg has been probed experimentally for the first time using the heavy cluster knockout reaction $^{24}$Mg($^{12}$C, $^{212}$C)$^{12}$C in thequasifree scattering kinematic domain. In the ($^{12}$C, $^{212}$C) reaction, the direct $^{12}$C-knockout cross-section was found to be very small. Finite-range knockout theory predictions were much larger for ($^{12}$C, 212C) reaction,indicating a very small $^{12}$C−$^{12}$C clustering in $^{24}$Mg(g.s.). Our present results contradict most of the proposed heavy cluster ($^{12}$C+$^{12}$C) structure models for the ground state of $^{24}$Mg.

  20. Adiabatic mixed-field orientation of ground-state-selected carbonyl sulfide molecules

    CERN Document Server

    Kienitz, Jens S; Mullins, Terry; Długołęcki, Karol; González-Férez, Rosario; Küpper, Jochen

    2016-01-01

    We experimentally demonstrated strong adiabatic mixed-field orientation of carbonyl sulfide molecules (OCS) in their absolute ground state of $\\text{N}_{\\text{up}}/\\text{N}_{\\text{tot}}=0.882$. OCS was oriented in combined non-resonant laser and static electric fields inside a two-plate velocity map imaging spectrometer. The transition from non-adiabatic to adiabatic orientation for the rotational ground state was studied by varying the applied laser and static electric field. Above static electric field strengths of 10~kV/cm and laser intensities of $10^{11} \\text{W/cm}^2$ the observed degree of orientation reached a plateau. These results are in good agreement with computational solutions of the time-dependent Schr\\"odinger equation.