WorldWideScience

Sample records for isolated mn atom

  1. Atomic and magnetic structure of MnF3

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  2. ENDOR/ESR of Mn atoms and MnH molecules in solid argon

    Science.gov (United States)

    van Zee, R. J.; Garland, D. A.; Weltner, W., Jr.

    1986-09-01

    Mn atoms and MnH molecules, the latter formed by reaction between metal and hydrogen atoms, were trapped in solid argon and their ESR/ENDOR spectra measured at 4 K. At each pumping magnetic field two ENDOR lines were observed for 55Mn(I=5/2) atoms, corresponding to hyperfine transitions within the MS =±1/2 levels. Values of the hyperfine interaction constant and nuclear moment of 55Mn were derived from the six sets of data. For MnH, three sets of signals were detected: a proton ``matrix ENDOR'' line, transitions in the MS =0,±1 levels involving MI (55Mn)=1/2, 3/2, 5/2 levels, and proton transitions corresponding to νH and νH±aH. Analysis yielded the hyperfine constant aH =6.8(1) MHz and the nuclear quadrupole coupling constant Q'(55Mn)=-11.81(2) MHz. The latter compared favorably with a theoretical value derived earlier by Bagus and Schaefer. A higher term in the spin Hamiltonian appeared to be necessary to fit the proton hyperfine data.

  3. Trapping of self-interstitials at manganese atoms in electron-irradiated dilute AlMn alloys

    International Nuclear Information System (INIS)

    Bartels, A.; Dworschak, F.

    1985-01-01

    Dilute AlMn alloys were irradiated isothermally at different temperatures in stage II with 1.8 MeV electrons and the resistivity damage rates were measured as a function of the residual resistivity increase. The results demonstrate that Mn atoms provide deep traps at least up to 150 K for mobile interstitials. A quantitative evaluation of the data with respect to trapping radii is somewhat handicapped by the fact that the resistivity contribution of a Mn-Al interstitial complex was found to be considerably less than the sum of the resistivity contributions of an isolated solute Mn atom and an Al self-interstitial. The results can be explained by a model which assumes that both the trapping radius and the resistivity contribution of solute-self-interstitial complexes increase with the number of trapped interstitials. (author)

  4. Highly Dense Isolated Metal Atom Catalytic Sites

    DEFF Research Database (Denmark)

    Chen, Yaxin; Kasama, Takeshi; Huang, Zhiwei

    2015-01-01

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

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

    Science.gov (United States)

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

    2017-12-01

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

  6. Entanglement dynamics between an isolated atom and a moving atom in the cavity

    International Nuclear Information System (INIS)

    Xiao-Juan, Deng; Mao-Fa, Fang; Guo-Dong, Kang

    2009-01-01

    The entanglement dynamics between an isolated atom and a moving atom interacting with a cavity field is investigated. The results show that there appears sudden death of entanglement between the isolated atom and the moving atom and that the time of entanglement sudden death (ESD) is independent of the initial state of the system. It is interesting that the isolated atom can also entangle with a cavity field, though they do not interact with each other originally, which stems from the fact that the entanglement between the isolated atom and the moving atom may turn into the entanglement between the isolated atom and the cavity. (general)

  7. Atomic scale properties of magnetic Mn-based alloys probed by emission Mössbauer spectroscopy

    CERN Multimedia

    Mn-based alloys are characterized by a wealth of properties, which are of interest both from fundamental physics point of view and particularly attractive for different applications in modern technology: from magnetic storage to sensing and spin-based electronics. The possibility to tune their magnetic properties through post-growth thermal processes and/or stoichiometry engineering is highly important in order to target different applications (i.e. Mn$_{x}$Ga) or to increase their Curie temperature above room temperature (i.e. off-stoichiometric MnSi). In this project, the Mössbauer effect will be applied at $^{57}$Fe sites following implantation of radioactive $^{57}$Mn, to probe the micro-structure and magnetism of Mn-based alloys on the atomic-scale. The proposed experimental plan is devoted to establish a direct correlation between the local structure and bulk magnetism (and other physical properties) of Mn-based alloys.

  8. Interdiffusion and atomic mobility studies in Ni-rich fcc Ni−Al−Mn alloys

    International Nuclear Information System (INIS)

    Cheng, Kaiming; Liu, Dandan; Zhang, Lijun; Du, Yong; Liu, Shuhong; Tang, Chengying

    2013-01-01

    Highlights: •The interdiffusion coefficients of fcc Ni–Al–Mn alloys are experimentally determined. •The atomic mobilities of fcc Ni–Al–Mn alloys have been assessed. •The calculated results agree well with the present experimental diffusivities. •The mobility parameters obtained can be used to predict many diffusion phenomena. -- Abstract: By employing nine groups of bulk diffusion couples together with electron probe microanalysis technique, the composition dependence of ternary interdiffusion coefficients in Ni-rich fcc Ni−Al−Mn alloys at 1373 K was determined via the Matano–Kirkaldy method. The experimental interdiffusion coefficients were critically assessed to obtain the atomic mobilities of Ni, Al and Mn in fcc Ni−Al−Mn alloys by using the DICTRA (DIffusion-Controlled TRAnsformations) software package. The reliability of these mobilities was validated by comprehensive comparison between the model-predicted diffusion properties and the experimental data. The obtained atomic mobilities could be used to describe various diffusion phenomena in fcc Ni–Al–Mn alloys, such as the concentration profiles, interdiffusion flux and diffusion paths

  9. Interdiffusion coefficients and atomic mobilities in fcc Cu-Fe-Mn alloys

    Directory of Open Access Journals (Sweden)

    Li J.

    2014-01-01

    Full Text Available In the present work, the interdiffusion coefficients in fcc Cu-Fe-Mn alloys were experimentally determined via a combination of solid/solid diffusion couples, electron probe microanalysis (EPMA technique and Matano-Kirkaldy method. Based on the reliable thermodynamic description of fcc phase in the Cu-Fe-Mn system available in the literature as well as the ternary diffusion coefficients measured in the present work, the atomic mobilities in fcc Cu-Fe-Mn alloys were assessed by utilizing the DICTRA (Diffusion Controlled TRAnsformation software package. The calculated interdiffusion coefficients based on the assessed atomic mobilities agree well with most of the experimental data. The comprehensive comparison between various model-predicted diffusion properties and the measured data, including the concentration penetration profiles, interdiffusion flux profile, and diffusion paths, further verify the reliability of the presently obtained atomic mobilities.

  10. Isolating and moving single atoms using silicon nanocrystals

    Science.gov (United States)

    Carroll, Malcolm S.

    2010-09-07

    A method is disclosed for isolating single atoms of an atomic species of interest by locating the atoms within silicon nanocrystals. This can be done by implanting, on the average, a single atom of the atomic species of interest into each nanocrystal, and then measuring an electrical charge distribution on the nanocrystals with scanning capacitance microscopy (SCM) or electrostatic force microscopy (EFM) to identify and select those nanocrystals having exactly one atom of the atomic species of interest therein. The nanocrystals with the single atom of the atomic species of interest therein can be sorted and moved using an atomic force microscope (AFM) tip. The method is useful for forming nanoscale electronic and optical devices including quantum computers and single-photon light sources.

  11. Attractive interaction between Mn atoms on the GaAs(110) surface observed by scanning tunneling microscopy.

    Science.gov (United States)

    Taninaka, Atsushi; Yoshida, Shoji; Kanazawa, Ken; Hayaki, Eiko; Takeuchi, Osamu; Shigekawa, Hidemi

    2016-06-16

    Scanning tunneling microscopy/spectroscopy (STM/STS) was carried out to investigate the structures of Mn atoms deposited on a GaAs(110) surface at room temperature to directly observe the characteristics of interactions between Mn atoms in GaAs. Mn atoms were paired with a probability higher than the random distribution, indicating an attractive interaction between them. In fact, re-pairing of unpaired Mn atoms was observed during STS measurement. The pair initially had a new structure, which was transformed during STS measurement into one of those formed by atom manipulation at 4 K. Mn atoms in pairs and trimers were aligned in the direction, which is theoretically predicted to produce a high Curie temperature.

  12. Mn doped InSb studied at the atomic scale by cross-sectional scanning tunneling microscopy

    International Nuclear Information System (INIS)

    Mauger, S. J. C.; Bocquel, J.; Koenraad, P. M.; Feeser, C. E.; Parashar, N. D.; Wessels, B. W.

    2015-01-01

    We present an atomically resolved study of metal-organic vapor epitaxy grown Mn doped InSb. Both topographic and spectroscopic measurements have been performed by cross-sectional scanning tunneling microscopy (STM). The measurements on the Mn doped InSb samples show a perfect crystal structure without any precipitates and reveal that Mn acts as a shallow acceptor. The Mn concentration of the order of ∼10 20  cm −3 obtained from the cross-sectional STM data compare well with the intended doping concentration. While the pair correlation function of the Mn atoms showed that their local distribution is uncorrelated beyond the STM resolution for observing individual dopants, disorder in the Mn ion location giving rise to percolation pathways is clearly noted. The amount of clustering that we see is thus as expected for a fully randomly disordered distribution of the Mn atoms and no enhanced clustering or second phase material was observed

  13. Mechanism and kinetics of Fe, Cr, Mo and Mn atom interaction with molecular oxygen

    International Nuclear Information System (INIS)

    Akhmadov, U.S.; Zaslonko, I.S.; Smirnov, V.N.

    1988-01-01

    Rate constants of atomic interaction of some transition metals (Fe, Cr, Mo, Mn) with molecular oxygen are measured in shock waves using the resonance atomic-absorption method. A new method for determination of the parameter γ in the modified Lambert-Beer law D=ε(lN)γ is suggested and applied. Bond strength in CrO and MoO molecules is estimated

  14. Highly atom-economic synthesis of graphene/Mn3O4 hybrid composites for electrochemical supercapacitors

    Science.gov (United States)

    Jiangying, Qu; Feng, Gao; Quan, Zhou; Zhiyu, Wang; Han, Hu; Beibei, Li; Wubo, Wan; Xuzhen, Wang; Jieshan, Qiu

    2013-03-01

    A highly atom-economic procedure for the preparation of reduced graphene oxide/Mn3O4 (rGO/Mn3O4) composites is reported. Pristine graphene oxide/manganese sulfate (GO/MnSO4) suspension produced by modified Hummers method is utilized with high efficiency, which has been in situ converted into GO/Mn3O4 hybrid composite by air oxidation, then into rGO/Mn3O4 composite by means of dielectric barrier discharge (DBD) plasma-assisted deoxygenation. The Mn3O4 content of the rGO/Mn3O4 composites can be readily tailored. It is observed that Mn3O4 nanoparticles of 15-24 nm are well-dispersed on graphene sheets with Mn3O4 loading as high as 90%. The specific capacitance of the as-prepared rGO/Mn3O4 hybrids with 90% Mn3O4 reaches 193 F g-1 when employed as the electrode material in neutral Na2SO4 electrolyte solutions (76 F g-1 for pristine graphene and 95 F g-1 for pure Mn3O4), which indicates the positive synergetic effects from both graphene and attached Mn3O4. The method developed in this study should offer a new technique for the large scale and highly atom-economic production of graphene/MnOx composites for many applications.

  15. Diffusivities and atomic mobilities in Cu-rich fcc Al-Cu-Mn alloys

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming; Du, Yong; Cui, Senlin; Xu, Honghui; Liu, Shuhong [Central South Univ., Changsha (China). State Key Laboratory of Powder Metallurgy; Zhang, Lijun [Bochum Univ. (DE). Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)

    2012-07-15

    Via solid-solid diffusion couples, electron probe microanalysis and the Whittle and Green method, interdiffusivities in fcc Al-Cu-Mn alloys at 1 123 K were measured. The reliability of the obtained diffusivities is validated by comparing the computed diffusivities with literature data plus constraints among the diffusivities. Through assessments of experimentally determined diffusion coefficients by means of a diffusion-controlled transformations simulation package, the atomic mobilities of Al, Cu, and Mn in fcc Al-Cu-Mn alloys are obtained. Comprehensive comparisons between the model-predicted and the experimental data indicate that the presently obtained atomic mobilities can reproduce most of the diffusivities, concentration profiles, and diffusion paths reasonably. (orig.)

  16. Atomic scale study of intrinsic and Mn doped quantum dots in III-V semiconductors

    NARCIS (Netherlands)

    Bozkurt, M.

    2011-01-01

    In this thesis, a Cross Sectional Scanning Tunneling Microscope (X-STM) is used to investigate nanostructures in IIIV semiconductors and single Mn impurities in bulk GaAs. The atomic resolution which can be achieved with X-STM makes it possible to link structural properties of nanostructures to

  17. Determination of hyperfine fields and atomic ordering in NiMnFeGe exhibiting martensitic transformation

    Directory of Open Access Journals (Sweden)

    Satuła Dariusz

    2015-03-01

    Full Text Available The hyperfine fields and atomic ordering in Ni1−xFexMnGe (x = 0.1, 0.2, 0.3 alloys were investigated using X-ray diffraction and Mössbauer spectroscopy at room temperature. The X-ray diffraction measurements show that the samples with x = 0.2, 0.3 crystallized in the hexagonal Ni2In-type of structure, whereas in the sample with x = 0.1, the coexistence of two phases, Ni2In- and orthorhombic TiNiSi-type of structures, were found. The Mössbauer spectra measured with x = 0.2, 0.3 show three doublets with different values of isomer shift (IS and quadrupole splitting (QS related to three different local surroundings of Fe atoms in the hexagonal Ni2In-type structure. It was shown that Fe atoms in the hexagonal Ni2In-type structure of as-cast Ni1−xFexMnGe alloys are preferentially located in Ni sites and small amount of Fe is located in Mn and probably in Ge sites. The spectrum for x = 0.1 shows the doublets in the central part of spectrum and a broad sextet. The doublets originate from the Fe atoms in the paramagnetic state of hexagonal Ni2In-type structure, whereas the sextet results from the Fe atoms in orthorhombic TiNiSi-type structure.

  18. Inhomogeneous distribution of manganese atoms in ferromagnetic ZnSnAs{sub 2}:Mn thin films on InP revealed by three-dimensional atom probe investigation

    Energy Technology Data Exchange (ETDEWEB)

    Uchitomi, Naotaka, E-mail: uchitomi@nagaokaut.ac.jp; Inoue, Hiroaki; Kato, Takahiro; Toyota, Hideyuki [Nagaoka University of Technology, 1603-1 Kamitomioka-cho, Nagaoka 940-2188 (Japan); Uchida, Hiroshi [Toshiba Nanoanalysis Corporation, 8 Shinsugita-cho, Isogo-ku, Yokohama 235-8522 (Japan)

    2015-05-07

    Atomic-scale Mn distributions in ferromagnetic ZnSnAs{sub 2}:Mn thin films grown on InP substrates have been studied by applying three-dimensional atom probe (3DAP) microscopy. It is found that Mn atoms in cross-sectional 3DAP maps show the presence of inhomogeneities in Mn distribution, which is characteristic patterns of a spinoidal decomposition phase with slightly high and low concentration regions. The high Mn concentration regions are expected to be coherently clustered MnAs in the zinc-blende structure, resulting in the formation of Mn-As random connecting patterns. The origin of room-temperature ferromagnetism in ZnSnAs{sub 2}:Mn on InP can be well explained by the formation of atomic-scale magnetic clustering by spinoidal decomposition without breaking the continuity of the zinc-blende structure, which has been suggested by previous theoretical works. The lattice-matching between magnetic epi-layers and substrates should be one of the most important factors to avoid the formation of secondary hexagonal MnAs phase precipitates in preparing ferromagnetic semiconductor thin films.

  19. Multiphoton processes in isolated atoms and molecules

    International Nuclear Information System (INIS)

    Sudbo, A.S.

    1979-11-01

    The theory of coherent excitation of a multilevel quantum mechanical system is developed. Damping of the system is taken into account by the use of a density matrix formalism. General properties of the wave function and/or the density matrix are discussed. The physical implications for the behavior of the system are described, together with possible applications of the formalism, including the infrared multiphoton excitation of molecules, and optical pumping in alkali atoms. Experimental results are presented on the infrared multiphoton dissociation of molecules, followed by a discussion of the general features of this process. The experimental results were obtained using a crossed laser and molecular beam method, and the emphasis is on determining the properties of the dissociating molecule and the dissociation products. The dissociation process is shown to be described very well by the standard statistical theory (RRKM theory) of unimolecular reactions, a brief presentation of which is also included

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

    International Nuclear Information System (INIS)

    Alekseev, I.E.

    2007-01-01

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

  1. [Isolation and identification of Mn oxidizing bacterium Aminobacter sp. H1 and its oxidation mechanism].

    Science.gov (United States)

    Yan, Ping; Jiang, Li-Ying; Chen, Jian-Meng; He, Zhi-Min; Xiao, Shao-Dan; Jiang, Yi-Feng

    2014-04-01

    A bacterium with high manganese oxidizing activity was isolated from a biological manganese removal filter and named as H1. Based on its characteristics and the analysis of 16S rDNA sequence, the strain H1 belonged to the genus Aminobacter sp. and its manganese oxidizing ability had never been reported. In this paper, the microbiologic properties of the strain H1, the manganese oxidation mechanisms and characteristics of biogenic manganese oxides were investigated. The results showed that the maximal tolerant Mn concentration of strain H1 was 50 mmol x L(-1), and Mn(II) could be completely removed by strain H1 when the concentration was lower than 10 mmol x L(-1). Strain H1 could oxidize Mn2+ by both the production of manganese oxidizing activity factor and alkaline metabolites during growth, which were synthesized in the cell and then secreted into extracellular culture medium. During the oxidation process, the intermediate of soluble Mn(III) was detected. SEM showed that the biogenic manganese oxides were amorphous and poorly-crystalline, and it closely combined with bacteria. The components of the biogenic manganese oxides produced by strain H1 were identified as MnCO3, MnOOH, Mn3O4 and MnO2 by XRD, XPS and SEM-EDX.

  2. O-, N-Atoms-Coordinated Mn Cofactors within a Graphene Framework as Bioinspired Oxygen Reduction Reaction Electrocatalysts.

    Science.gov (United States)

    Yang, Yang; Mao, Kaitian; Gao, Shiqi; Huang, Hao; Xia, Guoliang; Lin, Zhiyu; Jiang, Peng; Wang, Changlai; Wang, Hui; Chen, Qianwang

    2018-05-28

    Manganese (Mn) is generally regarded as not being sufficiently active for the oxygen reduction reaction (ORR) compared to other transition metals such as Fe and Co. However, in biology, manganese-containing enzymes can catalyze oxygen-evolving reactions efficiently with a relative low onset potential. Here, atomically dispersed O and N atoms coordinated Mn active sites are incorporated within graphene frameworks to emulate both the structure and function of Mn cofactors in heme-copper oxidases superfamily. Unlike previous single-metal catalysts with general M-N-C structures, here, it is proved that a coordinated O atom can also play a significant role in tuning the intrinsic catalytic activities of transition metals. The biomimetic electrocatalyst exhibits superior performance for the ORR and zinc-air batteries under alkaline conditions, which is even better than that of commercial Pt/C. The excellent performance can be ascribed to the abundant atomically dispersed Mn cofactors in the graphene frameworks, confirmed by various characterization methods. Theoretical calculations reveal that the intrinsic catalytic activity of metal Mn can be significantly improved via changing local geometry of nearest coordinated O and N atoms. Especially, graphene frameworks containing the Mn-N 3 O 1 cofactor demonstrate the fastest ORR kinetics due to the tuning of the d electronic states to a reasonable state. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Nonreciprocal propagation of light without external magnetic fields in a semiconductor waveguide isolator with a MnAs layer

    Energy Technology Data Exchange (ETDEWEB)

    Amemiya, T. [Research Center for Advanced Science and Technology, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904 (Japan) and Japan Science and Techonology Agency, SORST (Japan)]. E-mail: ametomo@hotaka.t.u-tokyo.ac.jp; Shimizu, H. [Research Center for Advanced Science and Technology, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904 (Japan); Japan Science and Techonology Agency, SORST (Japan); Hai, P.N. [Department of Electronic Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Japan Science and Techonology Agency, SORST (Japan); Tanaka, M. [Department of Electronic Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Japan Science and Techonology Agency, SORST (Japan); Nakano, Y. [Research Center for Advanced Science and Technology, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904 (Japan); Japan Science and Techonology Agency, SORST (Japan)

    2007-03-15

    A 1.5-{mu}m, TM-mode waveguide optical isolator was developed for use in photonic integrated circuits. It consists of an InGaAlAs-based optical waveguide with a ferromagnetic MnAs layer and makes use of nonreciprocal propagation loss of light induced by the magnetized MnAs layer. With a large-remanence MnAs layer grown with the Mn-template epitaxy method, the isolator successfully showed an 8.7 dB/mm isolation ratio without external magnetic fields.

  4. Oxygen-atom transfer chemistry and thermolytic properties of a di-tert-butylphosphate-ligated Mn4O4 cubane.

    Science.gov (United States)

    Van Allsburg, Kurt M; Anzenberg, Eitan; Drisdell, Walter S; Yano, Junko; Tilley, T Don

    2015-03-16

    [Mn4O4{O2P(OtBu)2}6] (1), an Mn4O4 cubane complex combining the structural inspiration of the photosystem II oxygen-evolving complex with thermolytic precursor ligands, was synthesized and fully characterized. Core oxygen atoms within complex 1 are transferred upon reaction with an oxygen-atom acceptor (PEt3), to give the butterfly complex [Mn4O2{O2P(OtBu)2}6(OPEt3)2]. The cubane structure is restored by reaction of the latter complex with the O-atom donor PhIO. Complex 1 was investigated as a precursor to inorganic Mn metaphosphate/pyrophosphate materials, which were studied by X-ray absorption spectroscopy to determine the fate of the Mn4O4 unit. Under the conditions employed, thermolyses of 1 result in reduction of the manganese to Mn(II) species. Finally, the related butterfly complex [Mn4O2{O2P(pin)}6(bpy)2] (pin = pinacolate) is described. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. [Isolation and purification of Mn-peroxidase from Azospirillum brasilense Sp245].

    Science.gov (United States)

    Kupriashina, M A; Selivanov, N Iu; Nikitina, V E

    2012-01-01

    Homogenous Mn-peroxidase of a 26-fold purity grade was isolated from a culture of Azospirillum brasilense Sp245 cultivated on a medium containing 0.1 mM pyrocatechol. The molecular weight of the enzyme is 43 kD as revealed by electrophoresis in SDS-PAAG. It was shown that the use of pyrocatechol and 2,2'-azino-bis(3-ethylbenzotiazoline-6-sulfonate) at concentrations of 0.1 and I mM as inductors increased the Mn-peroxidase activity by a factor of 3.

  6. Spectra of matrix isolated metal atoms and clusters

    International Nuclear Information System (INIS)

    Meyer, B.

    1977-01-01

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

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

    Science.gov (United States)

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

    2018-06-01

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

  8. Characterization of microstructural evolution in Fe-C(-Mn) alloys during early stages of ageing using atom probe

    International Nuclear Information System (INIS)

    Xiong, X.Y.; Tran, P.; Pereloma, E.; Ringer, S.P.

    2004-01-01

    Full text: Extensive studies on the effect of ageing treatment on the micro structure and mechanical properties of most commercial ferritic (a) Fe-C(-X) alloys reveal age-hardening characteristics that involve a monotonic increase towards a peak hardness after several hours of ageing. Peak hardness is always associated with the formation of precipitate particles (e.g: MnC 3 ). However, there is relatively little systematic work on the very early stages of ageing using direct nanostructural analysis and many questions remain on the potential for clustering of interstitial C atoms prior to the precipitation reaction. In this experimental work, we report a small but significant hardness peak within 300 sec during ageing at 550 deg C. High resolution transmission electron microscopy (HRTEM) observations did not show any microstructural change during this early stage of ageing. In order to understand the microstructural evolution in ultra-low carbon a-Fe-C(-Mn) alloys during these early stages of ageing, 3-dimensional atom probe (3DAP) has been used to examine the C atom distribution and possible segregation of C and Mn atoms in these alloys. In this report, the 3DAP analyses and HRTEM observations of Fe-C and Fe-C-Mn alloys are correlated with age hardening measurements and possible mechanisms of the initial hardening phenomenon will be discussed

  9. Matrix isolation sublimation: An apparatus for producing cryogenic beams of atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Sacramento, R. L.; Alves, B. X.; Silva, B. A.; Wolff, W.; Cesar, C. L. [Instituto de Física, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, 21941-972 Rio de Janeiro, RJ (Brazil); Oliveira, A. N. [Instituto de Física, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, 21941-972 Rio de Janeiro, RJ (Brazil); INMETRO, Av. Nossa Senhora das Graças, 50 25250-020 Duque de Caxias, RJ (Brazil); Li, M. S. [Instituto de Física de São Carlos, Universidade de São Paulo, Ave. Trabalhador São Carlense, 400, 13565-590 São Carlos, SP (Brazil)

    2015-07-15

    We describe the apparatus to generate cryogenic beams of atoms and molecules based on matrix isolation sublimation. Isolation matrices of Ne and H{sub 2} are hosts for atomic and molecular species which are sublimated into vacuum at cryogenic temperatures. The resulting cryogenic beams are used for high-resolution laser spectroscopy. The technique also aims at loading atomic and molecular traps.

  10. Dramatic Influence of an Anionic Donor on the Oxygen-Atom Transfer Reactivity of a MnV–Oxo Complex

    Science.gov (United States)

    Neu, Heather M; Quesne, Matthew G; Yang, Tzuhsiung; Prokop-Prigge, Katharine A; Lancaster, Kyle M; Donohoe, James; DeBeer, Serena; de Visser, Sam P; Goldberg, David P

    2014-01-01

    Addition of an anionic donor to an MnV(O) porphyrinoid complex causes a dramatic increase in 2-electron oxygen-atom-transfer (OAT) chemistry. The 6-coordinate [MnV(O)(TBP8Cz)(CN)]− was generated from addition of Bu4N+CN− to the 5-coordinate MnV(O) precursor. The cyanide-ligated complex was characterized for the first time by Mn K-edge X-ray absorption spectroscopy (XAS) and gives Mn–O=1.53 Å, Mn–CN=2.21 Å. In combination with computational studies these distances were shown to correlate with a singlet ground state. Reaction of the CN− complex with thioethers results in OAT to give the corresponding sulfoxide and a 2e−-reduced MnIII(CN)− complex. Kinetic measurements reveal a dramatic rate enhancement for OAT of approximately 24 000-fold versus the same reaction for the parent 5-coordinate complex. An Eyring analysis gives ΔH≠=14 kcal mol−1, ΔS≠=−10 cal mol−1 K−1. Computational studies fully support the structures, spin states, and relative reactivity of the 5- and 6-coordinate MnV(O) complexes. PMID:25256417

  11. Probing the stiffness of isolated nucleoli by atomic force microscopy.

    Science.gov (United States)

    Louvet, Emilie; Yoshida, Aiko; Kumeta, Masahiro; Takeyasu, Kunio

    2014-04-01

    In eukaryotic cells, ribosome biogenesis occurs in the nucleolus, a membraneless nuclear compartment. Noticeably, the nucleolus is also involved in several nuclear functions, such as cell cycle regulation, non-ribosomal ribonucleoprotein complex assembly, aggresome formation and some virus assembly. The most intriguing question about the nucleolus is how such dynamics processes can occur in such a compact compartment. We hypothesized that its structure may be rather flexible. To investigate this, we used atomic force microscopy (AFM) on isolated nucleoli. Surface topography imaging revealed the beaded structure of the nucleolar surface. With the AFM's ability to measure forces, we were able to determine the stiffness of isolated nucleoli. We could establish that the nucleolar stiffness varies upon drastic morphological changes induced by transcription and proteasome inhibition. Furthermore, upon ribosomal proteins and LaminB1 knockdowns, the nucleolar stiffness was increased. This led us to propose a model where the nucleolus has steady-state stiffness dependent on ribosome biogenesis activity and requires LaminB1 for its flexibility.

  12. Correlations between atomic structure and giant magnetoresistance ratio in Co2(Fe,Mn)Si spin valves

    International Nuclear Information System (INIS)

    Lari, L; Sizeland, J; Gilks, D; Uddin, G M; Nedelkoski, Z; Hasnip, P J; Lazarov, V K; Yoshida, K; Galindo, P L; Sato, J; Oogane, M; Ando, Y; Hirohata, A

    2014-01-01

    We show that the magnetoresistance of Co 2 Fe x Mn 1−x Si-based spin valves, over 70% at low temperature, is directly related to the structural ordering in the electrodes and at the electrodes/spacer (Co 2 Fe x Mn 1−x Si/Ag) interfaces. Aberration-corrected atomic resolution Z-contrast scanning transmission electron microscopy of device structures reveals that annealing at 350 °C and 500 °C creates partial B2/L2 1 and fully L2 1 ordering of electrodes, respectively. Interface structural studies show that the Ag/Co 2 Fe x Mn 1−x Si interface is more ordered compared to the Co 2 Fe x Mn 1−x Si/Ag interface. The release of interface strain is mediated by misfit dislocations that localize the strain around the dislocation cores, and the effect of this strain is assessed by first principles electronic structure calculations. This study suggests that by improving the atomic ordering and strain at the interfaces, further enhancement of the magnetoresistance of CFMS-based current-perpendicular-to-plane spin valves is possible. (fast track communication)

  13. Speciation of Mn(II), Mn(VII) and total manganese in water and food samples by coprecipitation-atomic absorption spectrometry combination

    International Nuclear Information System (INIS)

    Citak, Demirhan; Tuzen, Mustafa; Soylak, Mustafa

    2010-01-01

    A speciation procedure based on the coprecipitation of manganese(II) with zirconium(IV) hydroxide has been developed for the investigation of levels of manganese species. The determination of manganese levels was performed by flame atomic absorption spectrometry (FAAS). Total manganese was determined after the reduction of Mn(VII) to Mn(II) by ascorbic acid. The analytical parameters including pH, amount of zirconium(IV), sample volume, etc., were investigated for the quantitative recoveries of manganese(II). The effects of matrix ions were also examined. The recoveries for manganese(II) were in the range of 95-98%. Preconcentration factor was calculated as 50. The detection limit for the analyte ions based on 3 sigma (n = 21) was 0.75 μg L -1 for Mn(II). The relative standard deviation was found to be lower than 7%. The validation of the presented procedure was performed by analysis of certified reference material having different matrices, NIST SRM 1515 (Apple Leaves) and NIST SRM 1568a (Rice Flour). The procedure was successfully applied to natural waters and food samples.

  14. On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules.

    Science.gov (United States)

    Bhattacharjee, Rituparna; Roy, Ram Kinkar

    2014-10-28

    In the present study, trends of electronic contribution to molecular electrostatic potential [Vel(r¯)(r=0)], Fukui potential [v(+)f|(r=0) and v(-)f|(r=0)] and hardness potential derivatives [Δ(+)h(k) and Δ(-)h(k)] for isolated atoms as well as atoms in molecules are investigated. The generated numerical values of these three reactivity descriptors in these two electronically different situations are critically analyzed through the relevant formalism. Values of Vel(r¯) (when r → 0, i.e., on the nucleus) are higher for atoms in molecules than that of isolated atoms. In contrast, higher values of v(+)|(r=0) and v(-)|(r=0) are observed for isolated atoms compared to the values for atoms in a molecule. However, no such regular trend is observed for the Δ(+)h(k) and Δ(-)h(k) values, which is attributed to the uncertainty in the Fukui function values of atoms in molecules. The sum of Fukui potential and the sum of hardness potential derivatives in molecules are also critically analyzed, which shows the efficacy of orbital relaxation effects in quantifying the values of these parameters. The chemical consequence of the observed trends of these descriptors in interpreting electron delocalization, electronic relaxation and non-negativity of atomic Fukui function indices is also touched upon. Several commonly used molecules containing carbon as well as heteroatoms are chosen to make the investigation more insightful.

  15. Accelerated Oxygen Atom Transfer and C-H Bond Oxygenation by Remote Redox Changes in Fe3 Mn-Iodosobenzene Adducts.

    Science.gov (United States)

    de Ruiter, Graham; Carsch, Kurtis M; Gul, Sheraz; Chatterjee, Ruchira; Thompson, Niklas B; Takase, Michael K; Yano, Junko; Agapie, Theodor

    2017-04-18

    We report the synthesis, characterization, and reactivity of [LFe 3 (PhPz) 3 OMn( s PhIO)][OTf] x (3: x=2; 4: x=3), where 4 is one of very few examples of iodosobenzene-metal adducts characterized by X-ray crystallography. Access to these rare heterometallic clusters enabled differentiation of the metal centers involved in oxygen atom transfer (Mn) or redox modulation (Fe). Specifically, 57 Fe Mössbauer and X-ray absorption spectroscopy provided unique insights into how changes in oxidation state (Fe III 2 Fe II Mn II vs. Fe III 3 Mn II ) influence oxygen atom transfer in tetranuclear Fe 3 Mn clusters. In particular, a one-electron redox change at a distal metal site leads to a change in oxygen atom transfer reactivity by ca. two orders of magnitude. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Direct determination of Cu, Mn, Pb, and Zn in beer by thermospray flame furnace atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Nascentes, Clesia C.; Kamogawa, Marcos Y.; Fernandes, Kelly G.; Arruda, Marco A.Z.; Nogueira, Ana Rita A.; Nobrega, Joaquim A.

    2005-01-01

    In this work, thermospray flame furnace atomic absorption spectrometry (TS-FF-AAS) was employed for Cu, Mn, Pb, and Zn determination in beer without any sample digestion. The system was optimized and calibration was based on the analyte addition technique. A sample volume of 300 μl was introduced into the hot Ni tube at a flow-rate of 0.4 ml min -1 using 0.14 mol l -1 nitric acid solution or air as carrier. Different Brazilian beers were directly analyzed after ultrasonic degasification. Results were compared with those obtained by graphite furnace atomic absorption spectrometry (GFAAS). The detection limits obtained for Cu, Mn, Pb, and Zn in aqueous solution were 2.2, 18, 1.6, and 0.9 μg l -1 , respectively. The relative standard deviations varied from 2.7% to 7.3% (n=8) for solutions containing the analytes in the 25-50 μg l -1 range. The concentration ranges obtained for analytes in beer samples were: Cu: 38.0-155 μg l -1 ; Mn: 110-348 μg l -1 , Pb: 13.0-32.9 μg l -1 , and Zn: 52.7-226 μg l -1 . Results obtained by TS-FF-AAS and GFAAS were in agreement at a 95% confidence level. The proposed method is fast and simple, since sample digestion is not required and sensitivity can be improved without using expensive devices. The TS-FF-AAS presented suitable sensitivity for determination of Cu, Mn, Pb, and Zn in the quality control of a brewery

  17. Direct imaging of thermally-activated grain-boundary diffusion in Cu/Co/IrMn/Pt exchange-bias structures using atom-probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Letellier, F.; Lardé, R.; Le Breton, J.-M., E-mail: jean-marie.lebreton@univ-rouen.fr [Groupe de Physique des Matériaux, UMR 6634 CNRS/Université et INSA de Rouen, F-76801 Saint Etienne du Rouvray (France); Lechevallier, L. [Groupe de Physique des Matériaux, UMR 6634 CNRS/Université et INSA de Rouen, F-76801 Saint Etienne du Rouvray (France); Département de GEII, Université de Cergy-Pontoise, F-95031 Cergy-Pontoise (France); Akmaldinov, K. [SPINTEC, Univ. Grenoble-Alpes/CNRS/INAC-CEA, F-38000 Grenoble (France); CROCUS Technology, F-38025 Grenoble (France); Auffret, S.; Dieny, B.; Baltz, V., E-mail: vincent.baltz@cea.fr [SPINTEC, Univ. Grenoble-Alpes/CNRS/INAC-CEA, F-38000 Grenoble (France)

    2014-11-28

    Magnetic devices are often subject to thermal processing steps, such as field cooling to set exchange bias and annealing to crystallize amorphous magnetic electrodes. These processing steps may result in interdiffusion and the subsequent deterioration of magnetic properties. In this study, we investigated thermally-activated diffusion in Cu/Co/IrMn/Pt exchange biased polycrystalline thin-film structures using atom probe tomography. Images taken after annealing at 400 °C for 60 min revealed Mn diffusion into Co grains at the Co/IrMn interface and along Pt grain boundaries for the IrMn/Pt stack, i.e., a Harrison type C regime. Annealing at 500 °C showed further Mn diffusion into Co grains. At the IrMn/Pt interface, annealing at 500 °C led to a type B behavior since Mn diffusion was detected both along Pt grain boundaries and also into Pt grains. The deterioration of the films' exchange bias properties upon annealing was correlated to the observed diffusion. In particular, the topmost Pt capping layer thickness turned out to be crucial since a faster deterioration of the exchange bias properties for thicker caps was observed. This is consistent with the idea that Pt acts as a getter for Mn, drawing Mn out of the IrMn layer.

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

    Science.gov (United States)

    Javan, Masoud Bezi

    2015-07-01

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

  19. Clarifying roughness and atomic diffusion contributions to the interface broadening in exchange-biased NiFe/FeMn/NiFe heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, V.P., E-mail: valberpn@yahoo.com.br [Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória (Brazil); Merino, I.L.C.; Passamani, E.C. [Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória (Brazil); Alayo, W. [Departamento de Física, Universidade de Pelotas, 96010-610 Pelotas (Brazil); Tafur, M. [Instituto de Ciências Exatas, Universidade Federal de Itajubá, 37500-903 Itajubá (Brazil); Pelegrini, F. [Instituto de Física, Universidade Federal de Goiás, 74001-970 Goiânia (Brazil); Magalhães-Paniago, R. [Universidade Federal de Minas Gerais, Belo Horizonte (Brazil); Alvarenga, A.D. [Instituto Nacional de Metrologia, 25250-020 Xerém (Brazil); Saitovitch, E.B. [Coordenação de Física Experimental e Baixas Energias, Centro Brasileiro de Pesquisas Físicas, 22290-180 Rio de Janeiro (Brazil)

    2013-09-02

    NiFe(30 nm)/FeMn(13 nm)/NiFe(10 nm) heterostructures prepared by magnetron sputtering at different argon working pressures (0.27, 0.67 and 1.33 Pa) were systematically investigated by using specular and off-specular diffuse X-ray scattering experiments, combined with ferromagnetic resonance technique, in order to distinguish the contribution from roughness and atomic diffusion to the total structural disorder at NiFe/FeMn interfaces. It was shown that an increase in the working gas pressure from 0.27 to 1.33 Pa causes an enhancement of the atomic diffusion at the NiFe/FeMn interfaces, an effect more pronounced at the top FeMn/NiFe interface. In particular, this atomic diffusion provokes a formation of non-uniform magnetic dead-layers at the NiFe/FeMn interfaces (NiFeMn regions with paramagnetic or weak antiferromagnetic properties); that are responsible for the substantial reduction of the exchange bias field in the NiFe/FeMn system. Thus, this work generically helps to understand the discrepancies found in the literature regarding the influence of the interface broadening on the exchange bias properties (e.g., exchange bias field) of the NiFe/FeMn system. - Highlights: • Roughness and atomic diffusion contributions to the interface broadening • Clarification of the exchange bias field dependence on the interface disorder • Ferromagnetic, paramagnetic and antiferromagnetic phases at the magnetic interface • Magnetic dead layers formed by increasing the argon work pressure • Atomic diffusion in heterostructures prepared at higher argon pressure.

  20. Electrodeposition of Isolated Platinum Atoms and Clusters on Bismuth-Characterization and Electrocatalysis.

    Science.gov (United States)

    Zhou, Min; Dick, Jeffrey E; Bard, Allen J

    2017-12-06

    We describe a method for the electrodeposition of an isolated single Pt atom or small cluster, up to 9 atoms, on a bismuth ultramicroelectrode (UME). This deposition was immediately followed by electrochemical characterization via the hydrogen evolution reaction (HER) that occurs readily on the electrodeposited Pt but not on Bi. The observed voltammetric current plateau, even for a single atom, which behaves as an electrode, allows the estimation of deposit size. Pt was plated from solutions of femtomolar PtCl 6 2- , which allowed precise control of the arrival of ions and thus the plating rate on the Bi UME, to one ion every few seconds. This allowed the atom-by-atom fabrication of isolated platinum deposits, ranging from single atoms to 9-atom clusters. The limiting currents in voltammetry gave the size and number of atoms of the clusters. Given the stochasticity of the plating process, we show that the number of atoms plated over a given time (10 and 20 s) follows a Poisson distribution. Taking the potential at a certain current density as a measure of the relative rate of the HER, we found that the potential shifted positively as the size increased, with single atoms showing the largest overpotentials compared to bulk Pt.

  1. Annealing influence on the atomic ordering and magnetic moment in a Ni-Mn-Ga alloy

    International Nuclear Information System (INIS)

    Gutierrez, J.; Lazpita, P.; Barandiaran, J.M.; Fdez-Gubieda, M.L.; Chaboy, J.; Kawamura, N.

    2007-01-01

    We have studied an alloy of composition Ni 51 Mn 28 Ga 21 prepared by rapid quenching in the form of a ribbon, with transformation temperature T M =337 K below the magnetic-order temperature, T C =344 K. Annealing of the samples was performed at 600 K for different times. From magnetic characterization a clear increase of the saturation magnetization accompanied with an increase of T C (up to 20 K) and T M (about 10 K) has been observed. XMCD measurements of both as-quenched and annealed samples have revealed great changes for the Mn and also the existence of a strong Ni signal. These results point out a possible non-negligible role of Ni, through the polarization of the conduction band, into driving the interplay between annealing and the magnetic properties in these materials

  2. Nanophotonic Optical Isolator Controlled by the Internal State of Cold Atoms

    Directory of Open Access Journals (Sweden)

    Clément Sayrin

    2015-12-01

    Full Text Available The realization of nanophotonic optical isolators with high optical isolation even at ultralow light levels and low optical losses is an open problem. Here, we employ the link between the local polarization of strongly confined light and its direction of propagation to realize low-loss nonreciprocal transmission through a silica nanofiber at the single-photon level. The direction of the resulting optical isolator is controlled by the spin state of cold atoms. We perform our experiment in two qualitatively different regimes, i.e., with an ensemble of cold atoms where each atom is weakly coupled to the waveguide and with a single atom strongly coupled to the waveguide mode. In both cases, we observe simultaneously high isolation and high forward transmission. The isolator concept constitutes a nanoscale quantum optical analog of microwave ferrite resonance isolators, can be implemented with all kinds of optical waveguides and emitters, and might enable novel integrated optical devices for fiber-based classical and quantum networks.

  3. Atomic force microscopy study of stacking modes of martensitic transformation in Fe-Mn-Si based shape memory alloys

    International Nuclear Information System (INIS)

    Liu, D.Z.; Kikuchi, T.; Kajiwara, S.; Shinya, N.

    2000-01-01

    Stacking modes of thermally induced and stress-induced martensitic transformation in Fe-28Mn-6Si-5Cr shape memory alloys have been studied using atomic force microscopy (AFM). It has been found that thermally induced martensite plates appear with the self-accommodated stacking form, in which all the three possible variants with different left angle 112 right angle shear directions in a {111} plane are activated and formed in parallel but at separate places; i.e. each plate corresponds to one variant. In addition, a plastic deformation band is always induced in austenite between two different variants. On the other hand, stress-induced martensite plates appear with the mono-partial stacking form, i.e. only single variant is activated in a {111} plane in a grain. The difference between stacking modes of thermally induced and stress-induced martensites makes them play a different role in contributing to shape memory effect in Fe-Mn-Si based shape memory alloys. (orig.)

  4. Spectroscopy of lithium atoms sublimated from isolation matrix of solid Ne.

    Science.gov (United States)

    Sacramento, R L; Scudeller, L A; Lambo, R; Crivelli, P; Cesar, C L

    2011-10-07

    We have studied, via laser absorption spectroscopy, the velocity distribution of (7)Li atoms released from a solid neon matrix at cryogenic temperatures. The Li atoms are implanted into the Ne matrix by laser ablation of a solid Li precursor. A heat pulse is then applied to the sapphire substrate sublimating the matrix together with the isolated atoms at around 12 K. We find interesting differences in the velocity distribution of the released Li atoms from the model developed for our previous experiment with Cr [R. Lambo, C. C. Rodegheri, D. M. Silveira, and C. L. Cesar, Phys. Rev. A 76, 061401(R) (2007)]. This may be due to the sublimation regime, which is at much lower flux for the Li experiment than for the Cr experiment, as well as to the different collisional cross sections between those species to the Ne gas. We find a drift velocity compatible with Li being thermally sublimated at 11-13 K, while the velocity dispersion around this drift velocity is low, around 5-7 K. With a slow sublimation of the matrix we can determine the penetration depth of the laser ablated Li atoms into the Ne matrix, an important information that is not usually available in most matrix isolation spectroscopy setups. The present results with Li, together with the previous results with Cr suggest this to be a general technique for obtaining cryogenic atoms, for spectroscopic studies, as well as for trap loading. The release of the isolated atoms is also a useful tool to study and confirm details of the matrix isolated atoms which are masked or poorly understood in the solid. © 2011 American Institute of Physics

  5. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys

    International Nuclear Information System (INIS)

    Vincent, E.; Becquart, C.S.; Domain, C.

    2007-01-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented

  6. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe CuNiMnSi alloys

    Science.gov (United States)

    Vincent, E.; Becquart, C. S.; Domain, C.

    2007-02-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented.

  7. Long-Range Atomic Order and Entropy Change at the Martensitic Transformation in a Ni-Mn-In-Co Metamagnetic Shape Memory Alloy

    Directory of Open Access Journals (Sweden)

    Vicente Sánchez-Alarcos

    2014-05-01

    Full Text Available The influence of the atomic order on the martensitic transformation entropy change has been studied in a Ni-Mn-In-Co metamagnetic shape memory alloy through the evolution of the transformation temperatures under high-temperature quenching and post-quench annealing thermal treatments. It is confirmed that the entropy change evolves as a consequence of the variations on the degree of L21 atomic order brought by thermal treatments, though, contrary to what occurs in ternary Ni-Mn-In, post-quench aging appears to be the most effective way to modify the transformation entropy in Ni-Mn-In-Co. It is also shown that any entropy change value between around 40 and 5 J/kgK can be achieved in a controllable way for a single alloy under the appropriate aging treatment, thus bringing out the possibility of properly tune the magnetocaloric effect.

  8. Study of NaCl:Mn2+ nanostructures in the Suzuki phase by optical spectroscopy and atomic force microscopy

    International Nuclear Information System (INIS)

    Mejía-Uriarte, E.V.; Kolokoltsev, O.; Navarrete Montesinos, M.; Camarillo, E.; Hernández A, J.; Murrieta S, H.

    2015-01-01

    NaCl:Mn 2+ nanostructures in the Suzuki phase have been studied by fluorescence (emission and excitation) spectroscopy and atomic force microscopy (AFM) as a function of temperature. The “as-grown” samples give rise to two broad emission bands that peak at 508 (green emission) and 610 nm (red emission). The excitation spectrum shows peaks at 227 nm and 232 nm for emission wavelengths at 508 nm and 610 nm, respectively. When the samples are heated continuously from room temperature up to 220 °C, the green emission (associated to the excitation peak at 227 nm) disappears at a temperature close to 120 °C, whilst only the red emission remains, which is characteristic of manganese ions. AFM images on the (0 0 1) surface (freshly cleaved) show several conformations of nanostructures, such as disks of 20–50 nm in diameter. Particularly, the images also reveal nanostructures with rectangular shape of ~280×160 nm 2 and ~6 nm height; these are present only in samples with green emission associated to the Suzuki phase. Then, the evidence suggests that this topographic configuration might be related to the interaction with the first neighbors and the next neighbors, according to the configuration that has been suggested for the Suzuki phase. - Highlights: • NaCl:Mn 2+ single crystals in the Suzuki phase contain rectangular nanostructures. • Double emission of manganese ions: green (508 nm) and red (610 nm) bands. • The excitation peak at 227 nm is attributed to rectangular nanostructures. • The green emission band associated to Suzuki phase is extinguished at 120 °C

  9. Improving surface smoothness and photoluminescence of CdTe(1 1 1)A on Si(1 1 1) substrates grown by molecular beam epitaxy using Mn atoms

    International Nuclear Information System (INIS)

    Wang, Jyh-Shyang; Tsai, Yu-Hsuan; Chen, Chang-Wei; Dai, Zi-Yuan; Tong, Shih-Chang; Yang, Chu-Shou; Wu, Chih-Hung; Yuan, Chi-Tsu; Shen, Ji-Lin

    2014-01-01

    Highlights: • CdTe(1 1 1)A epilayers were grown on Si(1 1 1) substrates by molecular beam epitaxy. • We report an enhanced growth using Mn atoms. • The significant improvements in surface quality and optical properties were found. - Abstract: This work demonstrates an improvement of the molecular beam epitaxial growth of CdTe(1 1 1)A epilayer on Si(1 1 1) substrates using Mn atoms. The reflection high-energy electron diffraction patterns show that the involvement of some Mn atoms in the growth of CdTe(1 1 1)A is even more effective than the use of a buffer layer with a smooth surface for forming good CdTe(1 1 1)A epilayers. 10 K Photoluminescence spectra show that the incorporation of only 2% Mn significantly reduced the intensity of defect-related emissions and considerably increased the integral intensity of exciton-related emissions by a large factor of about 400

  10. Local atomic characterization of LiCo1/3Ni1/3Mn1/3O2 cathode material

    International Nuclear Information System (INIS)

    Nedoseykina, Tatiana; Kim, Sung-Soo; Nitta, Yoshiaki

    2006-01-01

    Co, Ni and Mn K-edge XAFS investigation of LiCo 1/3 Ni 1/3 Mn 1/3 O 2 as alternative cathode material to commercially used LiCoO 2 in lithium rechargeable battery has been performed. Parameters of a local atomic structure such as radii of metal-oxygen and metal-metal coordination shells and disorder in those shells have been determined. It has been found that the radius of the first coordination shell (metal-oxygen) as well as a local disorder in the second shell (metal-metal) around each of the 3d-metals are in a good agreement with obtained for superlattice model of √3 x √3] R30 o type in triangular lattice of sites by first principle calculation. Other parameters of the local atomic structure around Co, Ni and Mn atoms do not provide evidence for presence of superstructure in LiCo 1/3 Ni 1/3 Mn 1/3 O 2

  11. Complete genome sequence of the highly Mn(II) tolerant Staphylococcus sp. AntiMn-1 isolated from deep-sea sediment in the Clarion-Clipperton Zone.

    Science.gov (United States)

    Wang, Xing; Lin, Danqiu; Jing, Xiaohuan; Zhu, Sidong; Yang, Jifang; Chen, Jigang

    2018-01-20

    Staphylococcus sp. AntiMn-1 is a deep-sea bacterium inhabiting seafloor sediment in the Clarion-Clipperton Zone (CCZ) that is highly tolerant to Mn(II) and displays efficient Mn(II) oxidation. Herein, we present the assembly and annotation of its genome. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. Temperature dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La1-xSrxMnO3

    International Nuclear Information System (INIS)

    Arenholz, Elke; Mannella, N.; Booth, C.H.; Rosenhahn, A.; Sell, B.C.; Nambu, A.; Marchesini, S.; Mun, B. S.; Yang, S.-H.; Watanabe, M.; Ibrahim, K.; Arenholz, E.; Young, A.; Guo, J.; Tomioka, Y.; Fadley, C.S.

    2007-01-01

    We have studied the temperature-dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La 1-x Sr x MnO 3 (x= 0.3-0.4) with core and valence level photoemission (PE), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES), resonant inelastic x-ray scattering (RIXS), extended x-ray absorption fine structure (EXAFS) spectroscopy and magnetometry. As the temperature is varied across the Curie temperature T c , our PE experiments reveal a dramatic change of the electronic structure involving an increase in the Mn spin moment from ∼ 3 (micro)B to ∼ 4 (micro)B, and a modification of the local chemical environment of the other constituent atoms indicative of electron localization on the Mn atom. These effects are reversible and exhibit a slow-timescale ∼200 K-wide hysteresis centered at T c . Based upon the probing depths accessed in our PE measurements, these effects seem to survive for at least 35-50 (angstrom) inward from the surface, while other consistent signatures for this modification of the electronic structure are revealed by more bulk sensitive spectroscopies like XAS and XES/RIXS. We interpret these effects as spectroscopic fingerprints for polaron formation, consistent with the presence of local Jahn-Teller distortions of the MnO 6 octahedra around the Mn atom, as revealed by the EXAFS data. Magnetic susceptibility measurements in addition show typical signatures of ferro-magnetic clusters formation well above the Curie temperature

  13. Role of W and Mn for reliable 1X nanometer-node ultra-large-scale integration Cu interconnects proved by atom probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Shima, K.; Shimizu, H.; Momose, T.; Shimogaki, Y. [Department of Materials Engineering, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Tu, Y. [The Oarai Center, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200241 (China); Takamizawa, H.; Shimizu, Y.; Inoue, K.; Nagai, Y. [The Oarai Center, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan)

    2014-09-29

    We used atom probe tomography (APT) to study the use of a Cu(Mn) as a seed layer of Cu, and a Co(W) single-layer as reliable Cu diffusion barriers for future interconnects in ultra-large-scale integration. The use of Co(W) layer enhances adhesion of Cu to prevent electromigration and stress-induced voiding failures. The use of Cu(Mn) as seed layer may enhance the diffusion barrier performance of Co(W) by stuffing the Cu diffusion pass with Mn. APT was used to visualize the distribution of W and Mn in three dimensions with sub-nanometer resolution. W was found to segregate at the grain boundaries of Co, which prevents diffusion of Cu via the grain boundaries. Mn was found to diffuse from the Cu(Mn) layer to Co(W) layer and selectively segregate at the Co(W) grain boundaries with W, reinforcing the barrier properties of Co(W) layer. Hence, a Co(W) barrier coupled with a Cu(Mn) seed layer can form a sufficient diffusion barrier with film that is less than 2.0-nm-thick. The diffusion barrier behavior was preserved following a 1-h annealing at 400 °C. The underlayer of the Cu interconnects requires a large adhesion strength with the Cu, as well as low electrical resistivity. The use of Co(W) has previously been shown to satisfy these requirements, and addition of Mn is not expected to deteriorate these properties.

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

    Science.gov (United States)

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

    2018-06-05

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

  15. Dynamics of atoms-ions transformation processes in the radioactive ion production systems ISOL

    International Nuclear Information System (INIS)

    Jardin, Pascal

    2013-01-01

    The aims of this work were 1)to study the effect of diffusion, effusion and ionization processes in the atom-ion transformation, 2)to better understand the temporal behaviour of ISOL devices and to apply it to the developments of the ISOL production systems. These aims were partially reached: the results obtained with 'ECS ECR' of SPIRAL 1 and SPIRAL 2 and their confrontation have allowed to analytically described their temporal behaviour and to reveal under which conditions it is possible to consider the processes of diffusion, effusion and ionization as separable processes and consequently to consider them as consecutive. (O.M.) [fr

  16. Observation of isolated carbon atoms and the study of their mobility on Pt clusters by NMR

    International Nuclear Information System (INIS)

    Wang, P.; Ansermet, J.; Slichter, C.P.; Sinfelt, J.H.

    1985-01-01

    The authors have used NMR to determine the structure of surface species after the C-C bond scission of adsorbed acetylene and ethylene on Pt clusters produced by heating the samples to 690 K. They have found the species to be predominantly isolated carbon atoms adsorbed on Pt surfaces. They have studied the mobility of adsorbed carbon atoms from motional narrowing of the 13 C line shapes and motion-induced shortening of the spin-lattice relaxation times. They have found that the carbon atoms on Pt clusters are very mobile, their activation energy of 7 +- 1 kcal/mole for translational motion being less than half that of CO on Pt clusters

  17. Single-Atom Mn Active Site in a Triol-Stabilized β-Anderson Manganohexamolybdate for Enhanced Catalytic Activity towards Adipic Acid Production

    Directory of Open Access Journals (Sweden)

    Jianhui Luo

    2018-03-01

    Full Text Available Adipic acid is an important raw chemical for the commercial production of polyamides and polyesters. The traditional industrial adipic acid production utilizes nitric acid to oxidize KA oil (mixtures of cyclohexanone and cyclohexanol, leading to the emission of N2O and thus causing ozone depletion, global warming, and acid rain. Herein, we reported an organically functionalized β-isomer of Anderson polyoxometalates (POMs nanocluster with single-atom Mn, β-{[H3NC(CH2O3]2MnMo6O18}− (1, as a highly active catalyst to selectively catalyze the oxidation of cyclohexanone, cyclohexanol, or KA oil with atom economy use of 30% H2O2 for the eco-friendly synthesis of adipic acid. The catalyst has been characterized by single crystal and powder XRD, XPS, ESI-MS, FT-IR, and NMR. A cyclohexanone (cyclohexanol conversion of >99.9% with an adipic acid selectivity of ~97.1% (~85.3% could be achieved over catalyst 1 with high turnover frequency of 2427.5 h−1 (2132.5 h−1. It has been demonstrated that the existence of Mn3+ atom active site in catalyst 1 and the special butterfly-shaped topology of POMs both play vital roles in the enhancement of catalytic activity.

  18. Photoinduced ethane formation from reaction of ethene with matrix-isolated Ti, V, or Nb atoms.

    Science.gov (United States)

    Thompson, Matthew G K; Parnis, J Mark

    2005-10-27

    The reactions of matrix-isolated Ti, V, or Nb atoms with ethene (C(2)H(4)) have been studied by FTIR absorption spectroscopy. Under conditions where the ethene dimer forms, metal atoms react with the ethene dimer to yield matrix-isolated ethane (C(2)H(6)) and methane. Under lower ethene concentration conditions ( approximately 1:70 ethene/Ar), hydridic intermediates of the types HMC(2)H(3) and H(2)MC(2)H(2) are also observed, and the relative yield of hydrocarbons is diminished. Reactions of these metals with perdeuterioethene, and equimolar mixtures of C(2)H(4) and C(2)D(4), yield products that are consistent with the production of ethane via a metal atom reaction involving at least two C(2)H(4) molecules. The absence of any other observed products suggests the mechanism also involves production of small, highly symmetric species such as molecular hydrogen and metal carbides. Evidence is presented suggesting that ethane production from the ethene dimer is a general photochemical process for the reaction of excited-state transition-metal atoms with ethene at high concentrations of ethene.

  19. Incorporating isolated molybdenum (Mo) atoms into Bilayer Epitaxial Graphene on 4H-SiC(0001)

    Science.gov (United States)

    Huang, Han; Wan, Wen; Li, Hui; Wong, Swee Liang; Lv, Lu; Gao, Yongli; Wee, Andrew T. S.

    2014-03-01

    The atomic structures and electronic properties of isolated Mo atoms in bilayer epitaxial graphene (BLEG) on 4H-SiC(0001) are investigated by low temperature scanning tunneling microscopy (LT-STM). LT-STM results reveal that isolated Mo dopants prefer to substitute C atoms at α-sites, and preferentially locate between the graphene bilayers. First-principles calculations confirm that the embedding of single Mo dopants within BLEG is energetically favorable as compared to monolayer graphene. The calculated bandstructures show that Mo-doped BLEG is n-doped, and each Mo atom introduces a local magnetic moment of 1.81 μB. Our findings demonstrate a simple and stable method to incorporate single transition metal dopants into the graphene lattice to tune its electronic and magnetic properties for possible use in graphene spin devices. NRF-CRP (Singapore) grants R-143-000-360-281and R-144-000-295-281. ``Shenghua Professorship'' startup funding from CSU and the support from the NSF of China (Grant No.11304398).

  20. Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn2O5: DFT approach

    International Nuclear Information System (INIS)

    Khan, Wilayat; Reshak, A.H.; Rafezi Ahmad, Khairel; Alahmed, Z.A.

    2014-01-01

    Electronic structure and magnetic properties of the three different samples of BiMn 2 O 5 , are calculated using the density functional theory (DFT). These samples have different Bi/Mn concentration. For simplicity, we suggest to call them as A, B and C. The calculated band structures show half metallicity for all samples, and possess 100% spin polarization at the Fermi level. The spin up/down density of states are calculated using Engel–Vosko generalized gradient approximation (EV-GGA). We have discussed the effect of Mn magnetic moment (μ B ) on the electronic and magnetic properties of the entire samples. The temperature dependent thermoelectric properties like electrical and thermal conductivity, Seebeck coefficient and power factor are also calculated, employing the Boltzmann transport theory under the BoltzTraP code. Our results indicated that these properties are strongly dependent on Bi/Mn concentration. - Highlights: • FPLAPW method used for calculating the electronic Structure. • The band structure shows that the calculated compounds are half metallic. • The magnetic properties have been calculated. • Thermoelectric properties were also calculated using Boltzmann theory. • Calculated power factor shows that sample B are good thermoelectric material

  1. The entanglement between two isolated atoms in the double mode–mode competition model

    International Nuclear Information System (INIS)

    Qin, Wu; Mao-Fa, Fang; Yao-Hua, Hu; Jian-Wu, Cai

    2009-01-01

    Extending the double Jaynes–Cummings model to a more complicated case where the mode–mode competition is considered, we investigate the entanglement character of two isolated atoms by means of concurrence, and discuss the dependence of atom–atom entanglement on the different initial state and the relative coupling strength between the atom and the corresponding cavity field. The results show that the amplitude and the period of the atom–atom entanglement evolution can be controlled by the choice of initial state and relative coupling strength, respectively. We find that the phenomenon of entanglement sudden death (ESD) is sensitive to the initial conditions. The length of the time interval for zero entanglement depends not only on the initial degree of entanglement between two atoms but also on the relative coupling strength of atom–field interaction. The ESD effect can be weakened by enhancing the mode–mode competition between the three- and single-photon processes. (classical areas of phenomenology)

  2. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

    Science.gov (United States)

    Yu, Haoyu S; He, Xiao; Truhlar, Donald G

    2016-03-08

    Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

  3. [Variation in soil Mn fractions as affected by long-term manure amendment using atomic absorption spectrophotometer in a typical grassland of inner Mongolia].

    Science.gov (United States)

    Fu, Ming-ming; Jiang, Yong; Bai, Yong-fei; Zhang, Yu-ge; Xu, Zhu-wen; Li, Bo

    2012-08-01

    The effect of sheep manure amendment on soil manganese fractions was conducted in a 11 year experiment at inner Mongolia grassland, using sequential extraction procedure in modified Community Bureau of Reference, and determined by atomic absorption spectrophotometer. Five treatments with dry sheep manure addition rate 0, 50, 250, 750, and 1500 g x m(-2) x yr(-1), respectively, were carried out in this experiment. Results showed that the recovery rate for total Mn was 91.4%-105.9%, as the percentage recovered from the summation of the improved BCR results with aqua regia extractable contents, and it was 97.2%-102.9% from certified soil reference materials. Plant available exchangeable Mn could be enhanced by 47.89%, but reducible and total Mn contents decreased significantly under heavy application of manure at depth of 0-5 cm. The effect of manure amendment on Mn fractions was greater in 0-5 cm than in 5-10 cm soil layer. The results are benefit to micronutrient fractions determination and nutrient management in grassland soils.

  4. Atomic Resolution Structural and Chemical Imaging Revealing the Sequential Migration of Ni, Co, and Mn upon the Battery Cycling of Layered Cathode

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Pengfei; Zheng, Jianming; Zhang, Ji-Guang; Wang, Chongmin

    2017-05-11

    Layered lithium transition metal oxides (LTMO) are promising candidate cathode materials for next generation high energy density lithium ion battery. The challenge for using this category of cathode is the capacity and voltage fading, which is believed to be associated with the layered structure disordering, a process that is initiated from the surface or solid-electrolyte interface and facilitated by transition metal (TM) reduction and oxygen vacancy formation. However, the atomic level dynamic mechanism of such a layered structure disordering is still not fully clear. In this work, utilizing atomic resolution electron energy loss spectroscopy (EELS), we map, for the first time at atomic scale, the spatial evolution of Ni, Co and Mn in a cycled LiNi1/3M1/3Co1/3O2 layered cathode. In combination with atomic level structural imaging, we discovered the direct correlation of TM ions migration behavior with lattice disordering, featuring the residing of TM ions in the tetrahedral site and a sequential migration of Ni, Co, and Mn upon the increased lattice disordering of the layered structure. This work highlights that Ni ions, though acting as the dominant redox species in many LTMO, are labile to migrate to cause lattice disordering upon battery cycling; while the Mn ions are more stable as compared with Ni and Co and can act as pillar to stabilize layered structure. Direct visualization of the behavior of TM ions during the battery cycling provides insight for designing of cathode with structural stability and correspondingly a superior performance.

  5. Simulation of the microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys by atomic kinetic monte Carlo model based on ab initio data

    International Nuclear Information System (INIS)

    Vincent, E.; Domain, C.; Vincent, E.; Becquart, C.S.

    2008-01-01

    Full text of publication follows. The embrittlement and the hardening of pressure vessel steels under radiation has been correlated with the presence solutes such as Cu, Ni, Mn and Si. Indeed it has been observed that under irradiation, these solutes tend to gather to form more or less dilute clusters. The interactions of these solutes with radiation induced point defects thus need to be characterised properly in order to understand the elementary mechanisms behind the formation of these clusters. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects (vacancies as well as interstitials) with solute atoms in dilute FeX alloys (X Cu, Mn, Ni or Si) in order to build a database used to parameterize an atomic kinetic Monte Carlo model. The model has been applied to simulate thermal ageing as well as irradiation conditions in dilute Fe-CuNiMnSi alloys. Results obtained with this model will be presented. (authors)

  6. Matrix isolation infrared spectra of O2 and N2 insertion reactions with atomic uranium

    International Nuclear Information System (INIS)

    Hunt, R.D.; Toth, L.M.; Yustein, J.T.; Andrews, L.

    1993-01-01

    Laser ablation of refractory metals can be an effective source of vapor for matrix isolation IR studies. This combination of techniques was used for the first time to study the mechanisms of U vapor reactions with atmospheric components. U atoms and O 2 were codeposited with excess Ar at 12 K. The dominant codeposition products were UO 2 and UO 3 . In contrast, the UO yield was always small because UO 2 is formed by an insertion mechanism. This mechanism was verified in the 16 O 2 / 18 O 2 experiments which failed to produce 16 OU 18 O. The effects of UV photolysis and matrix annealings were also examined. The U atoms and O 2 reaction requires little or no activation energy since UO 2 was formed from cold reagents. New charge-transfer species, (UO 2+ 2 )(O 2- 2 ) and (UO + 2 )(O - 2 ), and a weak complex, UO 3 --O 2 , were primarily produced under conditions which favored further O 2 reactions. Similar U atom and N 2 experiments produced only linear NUN which is also produced by an insertion mechanism. This U reaction represents the first time that atom was observed breaking and inserting into the triple bond of N 2 . Photolysis dramatically increased the NUN yield by 3-fold. Matrix annealings produced weak UN 2 --N 2 and UN 2 --2N 2 complexes

  7. Matrix isolation infrared spectra of O2 and N2 insertion reactions with atomic uranium

    Science.gov (United States)

    Hunt, Rodney D.; Toth, L. Mac; Yustein, Jason T.; Andrews, Lester

    1993-10-01

    Laser ablation of refractory metals can be an effective source of vapor for matrix isolation IR studies. This combination of techniques was used for the first time to study the mechanisms of U vapor reactions with atmospheric components. U atoms and O2 were codeposited with excess Ar at 12 K. The dominant codeposition products were UO2 and UO3. In contrast, the UO yield was always small because UO2 is formed by an insertion mechanism. This mechanism was verified in the 16O2/18O2 experiments which failed to produce 16OU18O. The effects of UV photolysis and matrix annealings were also examined. The U atoms and O2 reaction requires little or no activation energy since UO2 was formed from cold reagents. New charge-transfer species, (UO2+2)(O2-2) and (UO+2)(O-2), and a weak complex, UO3-O2, were primarily produced under conditions which favored further O2 reactions. Similar U atom and N2 experiments produced only linear NUN which is also produced by an insertion mechanism. This U reaction represents the first time that atom was observed breaking and inserting into the triple bond of N2. Photolysis dramatically increased the NUN yield by 3-fold. Matrix annealings produced weak UN2-N2 and UN2-2N2 complexes.

  8. Atoms

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  9. Atomic structure of CaF2/MnF2-Si(1 1 1) superlattices from X-ray diffraction

    International Nuclear Information System (INIS)

    Alcock, Simon G.; Nicklin, C.L.; Howes, P.B.; Norris, C.A.; Kyutt, R.N.; Sokolov, N.S.; Yakovlev, N.L.

    2007-01-01

    X-ray reflectivity and non-specular crystal truncation rod scans have been used to determine the three-dimensional atomic structure of the buried CaF 2 -Si(1 1 1) interface and ultrathin films of MnF 2 and CaF 2 within a superlattice. We show that ultrathin films of MnF 2 , below a critical thickness of approximately four monolayers, are crystalline, pseudomorphic, and adopt the fluorite structure of CaF 2 . High temperature deposition of the CaF 2 buffer layer produces a fully reacted, CaF 2 -Si(1 1 1) type-B interface. The mature, 'long' interface is shown to consist of a partially occupied layer of CaF bonded to the Si substrate, followed by a distorted CaF layer. Our atomistic, semi-kinematical scattering method extends the slab reflectivity method by providing in-plane structural information

  10. Atomic absorption spectrophotometric determination of microgram levels of Co, Ni, Cu, Pb, and Zn in soil and sediment extracts containing large amounts of Mn and Fe

    Science.gov (United States)

    Chao, T.T.; Sanzolone, R.F.

    1973-01-01

    An atomic absorption spectrophotometric method has been developed for the determination of seven metal ions in the hydroxylamine extract of soils and sediments. Mn, Fe, and Zn are directly determined in the aqueous extract upon dilution. Co, Ni, Cu, and Pb in a separate aliquot of the extract are chelated with APDC (ammonium pyrrolidine dithiocarbamate) and extracted into MIBK (methyl isobutyl ketone) before determination. Data are presented to show the quantitative recovery of microgram levels of Co, Ni, Cu, and Pb by APDC-MIBK chelation-extraction from synthetic solutions containing as much as 2,000 ug/ml (micrograms per milliliter) Mn or 50 ug/ml Fe. Recovery of known amounts of the metal ions from sample solutions is equally satisfactory. Reproducible results are obtained by replicate analyses of two sediment samples for the seven metals.

  11. [Determination of Al, Be, Cd, Co, Cr, Mn, Ni, Pb, Se and Tl in whole blood by atomic absorption spectrometry without preliminary sample digestion].

    Science.gov (United States)

    Ivanenko, N B; Ivanenko, A A; Solov'ev, N D; Navolotskiĭ, D V; Pavlova, O V; Ganeev, A A

    2014-01-01

    Methods of whole blood trace element determination by Graphite furnace atomic absorption spectrometry (in the variant of Zeeman's modulation polarization spectrometry) have been proposed. They do not require preliminary sample digestion. Furnace programs, modifiers and blood dilution factors were optimized. Seronorm™ human whole blood reference materials were used for validation. Dynamic ranges (for undiluted blood samples) were: Al 8 ¸ 210 мg/L; Be 0.3 ¸ 50 мg/L; Cd 0.2 ¸ 75 мg/L; Сo 5 ¸ 350 мg/L; Cr 10 ¸ 100 мg/L; Mn 6 ¸ 250 мg/L; Ni 10 ¸ 350 мg/L; Pb 3 ¸ 240 мg/L; Se 10 ¸ 500 мg/L; Tl 2 ¸ 600 мg/L. Precision (RSD) for the middle of dynamic range ranged from 5% for Mn to 11 for Se.

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

    Science.gov (United States)

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

    2014-02-26

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  14. Optimization and development of the instrumental parameters for a method of multielemental analysis through atomic spectroscopy emission, for the determination of My, Fe Mn and Cr

    International Nuclear Information System (INIS)

    Lanzoni Vindas, E.

    1998-01-01

    This study optimized the instrumental parameters of a method of multielemental (sequential) analysis, through atomic emission, for the determination of My, Fe,Mn and Cr. It used the factorial design at two levels and the method of Simplex optimization, that permitted the determination of the four cations under the same instrumental conditions. The author studied an analytic system, in which the conditions were not lineal between instrumental answers and the concentration, having to make adjustment of the calibration curves in homocedastic and heterocedastic conditions. (S. Grainger)

  15. Influence of bismuth on the magnetic and electrical properties of La2MnNiO6 .IAEA.ATOMS

    International Nuclear Information System (INIS)

    Nautiyal, Pranjal; Motin Seikh, Md.; Pralong, V.; Kundu, Asish K.

    2013-01-01

    In this study, we report the ambient pressure and low temperature synthesis of ordered perovskite La 2−x Bi x Mn 1+y Ni 1−y O 6 with high bismuth content. Keeping y=0, we are able to substitute La by Bi up to x=0.4 i.e. 20% of La. However, 50% La could be replaced by Bi for y=0.5 without any impurity phases. Interestingly, these compounds remain ferromagnetic with the Curie temperature T C of 255 and 75 K for La 1.6 Bi 0.4 MnNiO 6 and LaBiMn 1.5 Ni 0.5 O 6 compositions, respectively. Moreover, these Bi-substituted phases become more conducting, three order of magnitude higher, at room temperature compared to the parent La 2 MnNiO 6 phase. - Highlights: • Synthesis of bismuth based perovskite at ambient pressure and low temperature with 50% Bi-doped phase. • Magnetic interactions between Mn and Ni ions have been proposed clearly for the doped phases • The band gap energy in the samples have been determined to explain their higher conductivity

  16. The influence of atomic order on the magnetic and structural properties of the ferromagnetic shape memory compound Ni sub 2 MnGa

    CERN Document Server

    Kreissl, M; Stephens, T; Ziebeck, K R A

    2003-01-01

    The effect of atomic order on the martensitic phase transition and magnetic properties of stoichiometric Ni sub 2 MnGa has been investigated in a sample quenched from 1000 deg C. Magnetization, resistivity and x-ray diffraction measurements indicate that the structural phase transition occurs at approx 103 K, substantially lower than the value reported for samples quenched from 800 deg C and ordered in the Heusler L2 sub 1 structure. A small reduction in the ferromagnetic moment was also observed, although the Curie temperature remained largely unaffected. The electronic Sommerfeld coefficient obtained from heat capacity measurements is enhanced but smaller than that observed for the 800 deg C quenched sample. The results are consistent with band structure calculations and the electronic changes brought about by atomic disorder.

  17. Atomic-Resolution Visualization of Distinctive Chemical Mixing Behavior of Ni, Co and Mn with Li in Layered Lithium Transition-Metal Oxide Cathode Materials

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Pengfei; Zheng, Jianming; Lv, Dongping; Wei, Yi; Zheng, Jiaxin; Wang, Zhiguo; Kuppan, Saravanan; Yu, Jianguo; Luo, Langli; Edwards, Danny J.; Olszta, Matthew J.; Amine, Khalil; Liu, Jun; Xiao, Jie; Pan, Feng; Chen, Guoying; Zhang, Jiguang; Wang, Chong M.

    2015-07-06

    Capacity and voltage fading of layer structured cathode based on lithium transition metal oxide is closely related to the lattice position and migration behavior of the transition metal ions. However, it is scarcely clear about the behavior of each of these transition metal ions. We report direct atomic resolution visualization of interatomic layer mixing of transition metal (Ni, Co, Mn) and lithium ions in layer structured oxide cathodes for lithium ion batteries. Using chemical imaging with aberration corrected scanning transmission electron microscope (STEM) and DFT calculations, we discovered that in the layered cathodes, Mn and Co tend to reside almost exclusively at the lattice site of transition metal (TM) layer in the structure or little interlayer mixing with Li. In contrast, Ni shows high degree of interlayer mixing with Li. The fraction of Ni ions reside in the Li layer followed a near linear dependence on total Ni concentration before reaching saturation. The observed distinctively different behavior of Ni with respect to Co and Mn provides new insights on both capacity and voltage fade in this class of cathode materials based on lithium and TM oxides, therefore providing scientific basis for selective tailoring of oxide cathode materials for enhanced performance.

  18. Interaction between solute atoms and radiation defects in Fe-Ni-Si and Fe-Mn-Si alloys under irradiation with proton ions at low-temperature

    Energy Technology Data Exchange (ETDEWEB)

    Murakami, Kenta, E-mail: murakami@tokai.t.u-tokyo.ac.jp [Nuclear Professional School, School of Engineering, The University of Tokyo, 2-22 Shirakata-Shirane, Tokai-mura, Ibaraki, 319-1188 (Japan); Iwai, Takeo, E-mail: iwai@med.id.yamagata-u.ac.jp [Faculty of Medicine, Yamagata University, 2-2-2 Iida-Nishi, Yamagata, Yamagata-shi, 990-9585 (Japan); Abe, Hiroaki [Nuclear Professional School, School of Engineering, The University of Tokyo, 2-22 Shirakata-Shirane, Tokai-mura, Ibaraki, 319-1188 (Japan); Sekimura, Naoto, E-mail: sekimura@n.t.u-tokyo.ac.jp [Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo, 7-3-1, Tokyo, Hongo, Bunkyo, 113-8656 (Japan)

    2016-12-15

    Isochronal annealing followed by residual resistivity measurements at 12 K was performed in Fe-0.6Ni-0.6Si and Fe-1.5Mn-0.6Si alloys irradiated with 1 MeV proton ions below 70 K, and recovery stages were compared with those of Fe–0.6Ni and Fe–1.5Mn. The effects of silicon addition in the Fe-Ni alloy was observed as the appearance of a new recovery stage at 282–372 K, presumably corresponding to clustering of solute atoms in matrix, and as a change in mixed dumbbell migration at 122–142 K. Silicon addition mitigated the manganese effect in Fe–Mn alloy that is obstructing the recovery of radiation defects. Reduction of resistivity in Fe-Mn-Si alloy also suggested formation of small solute atom clusters.

  19. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

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

  20. MoS2 monolayer catalyst doped with isolated Co atoms for the hydrodeoxygenation reaction

    Science.gov (United States)

    Liu, Guoliang; Robertson, Alex W.; Li, Molly Meng-Jung; Kuo, Winson C. H.; Darby, Matthew T.; Muhieddine, Mohamad H.; Lin, Yung-Chang; Suenaga, Kazu; Stamatakis, Michail; Warner, Jamie H.; Tsang, Shik Chi Edman

    2017-08-01

    The conversion of oxygen-rich biomass into hydrocarbon fuels requires efficient hydrodeoxygenation catalysts during the upgrading process. However, traditionally prepared CoMoS2 catalysts, although efficient for hydrodesulfurization, are not appropriate due to their poor activity, sulfur loss and rapid deactivation at elevated temperature. Here, we report the synthesis of MoS2 monolayer sheets decorated with isolated Co atoms that bond covalently to sulfur vacancies on the basal planes that, when compared with conventionally prepared samples, exhibit superior activity, selectivity and stability for the hydrodeoxygenation of 4-methylphenol to toluene. This higher activity allows the reaction temperature to be reduced from the typically used 300 °C to 180 °C and thus allows the catalysis to proceed without sulfur loss and deactivation. Experimental analysis and density functional theory calculations reveal a large number of sites at the interface between the Co and Mo atoms on the MoS2 basal surface and we ascribe the higher activity to the presence of sulfur vacancies that are created local to the observed Co-S-Mo interfacial sites.

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

    Science.gov (United States)

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

    2014-08-12

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

  2. Magnetic properties of Mg{sub 12}O{sub 12} nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Javan, Masoud Bezi, E-mail: javan.masood@gmail.com

    2015-07-01

    Binding energy of the Mg{sub 12}O{sub 12} nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg{sub 12}O{sub 12} nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg{sub 12}O{sub 12} nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg{sub 12}O{sub 12} are preserved to some extent due to the interaction between the TM and Mg{sub 12}O{sub 12} nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg{sub 11}(TM)O{sub 12} complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping. - Highlights: • Binding energy of the Mg{sub 12}O{sub 12} nanocage doped with transition metals was studied. • The most stable structures were determined near the minimum of the binding energy. • The encapsulated Ni atom has a larger binding energy than the other TM atoms. • Magnetic moment of the endohedrally doped TM atoms in the Mg{sub 12}O{sub 12} are preserved.

  3. Feasibility of using in situ fusion for the determination of Co, Cr and Mn in Portland cement by direct solid sampling graphite furnace atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Intima, Danielle Polidorio; de Oliveira, Elisabeth; Oliveira, Pedro Vitoriano

    2009-01-01

    In situ fusion on the boat-type graphite platform has been used as a sample pretreatment for the direct determination of Co, Cr and Mn in Portland cement by solid sampling graphite furnace atomic absorption spectrometry (SS-GF AAS). The 3-field Zeeman technique was adopted for background correction to decrease the sensitivity during measurements. This strategy allowed working with up to 200 μg of sample. The in situ fusion was accomplished using 10 μL of a flux mixture 4.0% m/v Na 2 CO 3 + 4.0% m/v ZnO + 0.1% m/v Triton (registered) X-100 added over the cement sample and heated at 800 deg. C for 20 s. The resulting mould was completely dissolved with 10 μL of 0.1% m/v HNO 3 . Limits of detection were 0.11 μg g - 1 for Co, 1.1 μg g - 1 for Cr and 1.9 μg g - 1 for Mn. The accuracy of the proposed method has been evaluated by the analysis of certified reference materials. The values found presented no statistically significant differences compared to the certified values (Student's t-test, p < 0.05). In general, the relative standard deviation was lower than 12% (n = 5).

  4. Quantitative analysis of sodium di-uranate for Al, Ca, Fe, Mg, Mn, Na by flame-atomic absorption spectrometric method

    International Nuclear Information System (INIS)

    Jat, J.R.; Balaji Rao, Y.; Subba Rao, Y.

    2015-01-01

    Nuclear Fuel Complex (NFC) receives Sodium Di-Uranate (SDU) from Uranium Corporation of India Limited (UCIL) for producing sinterable UO 2 pellets for manufacturing fuel sub assemblies. Several impurities present in ore find their way into SDU during its conversion. Stringent specification have been laid down by the reactor designs for achieving the optimum performance of the fuel and several impurity element like Al, Ca, Fe, Mg, Mn, Na among others affects severely performance of UO 2 fuel. Most of the impurity including the above mentioned elements are generally analysed by ICP-OES method. However, determination of Al, Ca, Fe, Mg, Mn and Na by ICP-OES requires lot of dilution as they are present at high levels in SDU. Apart from introducing dilution error, dilution process is very tedious and time consuming work and not a preferred choice in an industrial lab like control lab where large analytical load exists and time bound analysis is a requirement. To avoid these difficulties a simple and reliable Flame Atomic absorption spectrometric technique has been developed for regular analysis. Present method involves dissolution of SDU sample in Conc. HNO 3 and after the complete dissolution the sample solution has been evaporated to near dryness on a hot plate. Subsequently sample solution has been brought into 4N HNO 3 medium

  5. Atomic scale studies of La/Sr ordering in La2-2xSr1+2xMn2O7 single crystals

    KAUST Repository

    Roldan, Manuel

    2016-12-21

    Many fascinating properties of materials depend strongly on the local chemical environment. This is the case for many complex oxides, such as materials with colossal magnetoresistance, where small variations of composition at the atomic scale can affect drastically the macroscopic properties. The main objective of the present work is to analyze the local chemical composition with atomic resolution and to find out if any underlying chemical order is in any way connected to the magnetic properties of double perovskite La2-2xSr1+2xMn2O7 (LSMO) manganite oxides. For these compounds, charge and orbital ordering are observed for some doping values near x = 0.50 [1, 2]. For this purpose, we have use aberration corrected scanning transmission electron microscopy (STEM) combined with electron energy-loss spectroscopy (EELS) measurements and also theoretical simulations. We have compared different compositions within three distinct magnetic regions of the phase diagram: a ferromagnetic metallic sample with x=0.36, an insulating, antiferromagnetic (AF) x=0.56 and an additional AF x=0.50 sample which also exhibits charge ordering. High angle annular dark-field (HAADF) images, also known as Z-contrast, confirm that our single crystals exhibit high crystal quality. No secondary phases or defects are observed. Figure 1 displays an atomic resolution image obtained with the c-axis perpendicular to the electron beam of a x=0.50 sample. The perovskite (P)-like planes and the rock salt (R)-like planes are clearly observed, highlighted in green and red, respectively, on the image. The P-like planes exhibit a slightly high contrast, suggesting a possible La enrichment. EELS atomic resolution maps (inset) support a high degree of La segregation on those planes, while R-like planes are Sr rich. However, due to dechanneling of the beam, detailed image simulations are essential to accurately quantify the local chemical composition in an atomic column-by-atomic column fashion. For all our

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

    International Nuclear Information System (INIS)

    Walther, B.

    1988-01-01

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

  7. Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice.

    Science.gov (United States)

    Bondarenko, Natalya V; Nedolya, Anatoliy V

    2017-12-01

    The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in [Formula: see text] direction and after that in direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation.The energy of the nanocluster was estimated at the different interatomic distances. As a result of simulation, the optimal interatomic distances of Fe-Ni-C nanocluster was chosen for the simulation, in which height of the potential barrier was maximal and face-centered cubic (FCC) nanocluster was the most stable.It is shown that there were three main positions of a nickel atom that significantly affected nanocluster's energy.The calculation results indicated that position of the carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of FCC nanocluster. On the other side, the potential barrier was smaller in the direction [Formula: see text] than in the direction .This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster.

  8. Atomic hydrogen reactor

    International Nuclear Information System (INIS)

    Massip de Turville, C.M.D.

    1982-01-01

    Methods are discussed of generating heat in an atomic hydrogen reactor which involve; the production of atomic hydrogen by an electrical discharge, the capture of nascent neutrons from atomic hydrogen in a number of surrounding steel alloy tubes having a high manganese content to produce 56 Mn, the irradiation of atomic hydrogen by the high energy antineutrinos from the beta decay of 56 Mn to yield nascent neutrons, and the removal of the heat generated by the capture of nascent neutrons by 55 Mn and the beta decay of 56 Mn. (U.K.)

  9. Fe Isolated Single Atoms on S, N Codoped Carbon by Copolymer Pyrolysis Strategy for Highly Efficient Oxygen Reduction Reaction.

    Science.gov (United States)

    Li, Qiheng; Chen, Wenxing; Xiao, Hai; Gong, Yue; Li, Zhi; Zheng, Lirong; Zheng, Xusheng; Yan, Wensheng; Cheong, Weng-Chon; Shen, Rongan; Fu, Ninghua; Gu, Lin; Zhuang, Zhongbin; Chen, Chen; Wang, Dingsheng; Peng, Qing; Li, Jun; Li, Yadong

    2018-06-01

    Heteroatom-doped Fe-NC catalyst has emerged as one of the most promising candidates to replace noble metal-based catalysts for highly efficient oxygen reduction reaction (ORR). However, delicate controls over their structure parameters to optimize the catalytic efficiency and molecular-level understandings of the catalytic mechanism are still challenging. Herein, a novel pyrrole-thiophene copolymer pyrolysis strategy to synthesize Fe-isolated single atoms on sulfur and nitrogen-codoped carbon (Fe-ISA/SNC) with controllable S, N doping is rationally designed. The catalytic efficiency of Fe-ISA/SNC shows a volcano-type curve with the increase of sulfur doping. The optimized Fe-ISA/SNC exhibits a half-wave potential of 0.896 V (vs reversible hydrogen electrode (RHE)), which is more positive than those of Fe-isolated single atoms on nitrogen codoped carbon (Fe-ISA/NC, 0.839 V), commercial Pt/C (0.841 V), and most reported nonprecious metal catalysts. Fe-ISA/SNC is methanol tolerable and shows negligible activity decay in alkaline condition during 15 000 voltage cycles. X-ray absorption fine structure analysis and density functional theory calculations reveal that the incorporated sulfur engineers the charges on N atoms surrounding the Fe reactive center. The enriched charge facilitates the rate-limiting reductive release of OH* and therefore improved the overall ORR efficiency. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Structure and properties of CdO-B2O3 and CdO-MnO-B2O3 glasses; Criteria of getting the fraction of four coordinated boron atoms from infrared spectra

    Science.gov (United States)

    Doweidar, H.; El-Damrawi, G.; El-Stohy, Sh.

    2017-11-01

    IR spectra of CdO-B2O3 and xCdO·(50 - x)MnO·50B2O3 glasses (0 ≤ x ≤ 50 mol%) have been analyzed. The fraction N4 of four coordinated boron atoms obtained from the integrated area under the IR spectra of CdO-B2O3 glasses is markedly higher than the reported NMR values. In both cases, N4 does not change with CdO content. The difference between N4 values of both techniques has been correlated with the relative absorption coefficient of BO4 unit with respect to BO3 unit, as suggested by Chryssikos et al. N4 data of xCdO·(50 - x)MnO·50B2O3 glasses could be used to calculate the fraction of modifier and former CdO and MnO in the borate matrix, as a function of composition. There is a linear increase in both the density and molar volume with increasing CdO content. The change has been correlated with the contribution of CdO and MnO. Electric conduction is assumed to take place via hopping of small polarons. There is a decrease in conductivity with increasing CdO concentration, which suggests that the electrons related to Cd sites are more localized than those at Mn sites.

  11. Biosorption of Cd, Cr, Mn, and Pb from aqueous solutions by Bacillus sp strains isolated from industrial waste activate sludge

    OpenAIRE

    Rocío García; Juan Campos; Julio Alfonso Cruz; Ma. Elena Calderón; Ma. Elena Rayna; Germán Buitrón

    2016-01-01

    Los microorganismos tienen capacidad de acumular metales pesados como agentes bioadsorbentes ofreciendo una alternativa para la remoción de metales tóxicos en aguas de efluentes industriales. El objetivo del presente trabajo fue aislar e identificar bacterias tolerantes a los metales pesados (Cd, Cr, Mn y Pb) de lodos activados provenientes de la planta de tratamiento de agua del Municipio de Santa Rosa Jáuregui, Querétaro. Para seleccionar las bacterias que son tolerantes a los metales se ai...

  12. Microstructural evolution under high flux irradiation of dilute Fe-CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials

    International Nuclear Information System (INIS)

    Vincent, E.; Becquart, C.S.; Domain, C.

    2008-01-01

    Under neutron irradiation, a large amount of point defects (vacancies and interstitials) are created. In the irradiated pressure vessel steels, weakly alloyed, these point defects are responsible for the diffusion of the solute atoms, leading to the formation of solute rich precipitates within the matrix. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). For Mn, the results of these calculations lead to think that solute transport in α-Fe can very likely take place through an interstitial mechanism as well as via vacancies while the other solutes (Cu, Ni and Si) which establish strong bonds with vacancies diffuse more likely via vacancies only. The database thus created has been used to parameterize an atomic kinetic Monte Carlo model taking into account both vacancies and interstitials. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model will be presented

  13. Microstructural evolution under high flux irradiation of dilute Fe CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials

    Science.gov (United States)

    Vincent, E.; Becquart, C. S.; Domain, C.

    2008-12-01

    Under neutron irradiation, a large amount of point defects (vacancies and interstitials) are created. In the irradiated pressure vessel steels, weakly alloyed, these point defects are responsible for the diffusion of the solute atoms, leading to the formation of solute rich precipitates within the matrix. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). For Mn, the results of these calculations lead to think that solute transport in α-Fe can very likely take place through an interstitial mechanism as well as via vacancies while the other solutes (Cu, Ni and Si) which establish strong bonds with vacancies diffuse more likely via vacancies only. The database thus created has been used to parameterize an atomic kinetic Monte Carlo model taking into account both vacancies and interstitials. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model will be presented.

  14. Effects of electron correlations application to Ti atoms on physical properties of (LaMnO{sub 3}){sub m}/(SrTiO{sub 3}){sub n} superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Aezami, A., E-mail: a.aezami@gmail.com; Abolhassani, M.; Elahi, M.

    2016-05-15

    Magnetic structures and Curie temperatures of the (LaMnO{sub 3}){sub m}/(SrTiO{sub 3}){sub n} superlattices (SLm–n) with m=1, 2, 3 and n=1, 2, 3, 8 were investigated, using density functional theory implemented in Quantum-Espresso open source code. By applying on-site coulomb interaction (Hubbard term U) to Ti atoms for all of these superlattices, using Stoner–Wolfarth model, it was found that the magnetic order of interfacial atoms of these superlattices changed to ferromagnetic by implying U=5 eV on Ti atoms. The inclusion of electron–electron correlation with U=5 eV on the Ti atoms for all of the superlattices made the two dimensional electron gas (2DEG) formed at the interfaces, half-metallic. The obtained values of Curie temperature, calculated within mean field approximation with U=5 eV on the Ti atoms, are in good agreement with the experimental results. - Highlights: • Calculated the magnetic structure and Curie temperature of the (LaMnO{sub 3}){sub m}/(SrTiO{sub 3}){sub n} superlattices with m=1, 2, 3 and n=1, 2, 3, 8 by mean field approximation. • By implying U=5 eV on the Ti atoms, the magnetic order of interfacial atoms of these superlattices has changed to ferromagnetic. • The 2DEG formed at the interface half-metallic have made in these superlattices by the inclusion of electron-electron correlation with U=5 eV on the Ti atoms for all of the superlattices.

  15. Bimodal atomic force microscopy imaging of isolated antibodies in air and liquids

    International Nuclear Information System (INIS)

    MartInez, N F; Lozano, J R; Herruzo, E T; Garcia, F; Garcia, R; Richter, C; Sulzbach, T

    2008-01-01

    We have developed a dynamic atomic force microscopy (AFM) method based on the simultaneous excitation of the first two flexural modes of the cantilever. The instrument, called a bimodal atomic force microscope, allows us to resolve the structural components of antibodies in both monomer and pentameric forms. The instrument operates in both high and low quality factor environments, i.e., air and liquids. We show that under the same experimental conditions, bimodal AFM is more sensitive to compositional changes than amplitude modulation AFM. By using theoretical and numerical methods, we study the material contrast sensitivity as well as the forces applied on the sample during bimodal AFM operation

  16. Biosorption of Cd, Cr, Mn, and Pb from aqueous solutions by Bacillus sp strains isolated from industrial waste activate sludge

    OpenAIRE

    García, Rocío; Campos, Juan; Cruz, Julio Alfonso; Calderón, Ma. Elena; Raynal, Ma. Elena; Buitrón, Germán

    2016-01-01

    Abstract The microorganisms are capable of accumulating heavy metal ions from water as biosorbent agents, offering a potential alternative for the detoxification and recovery of toxic/precious metals in industrial wastewater. In the present work, metal-resistant bacterial strains were isolated and identified from activated sludge of a waste treatment plant in the Municipality of Santa Rosa Jauregui, Querétaro. To obtain bacteria tolerant to metals, 37 bacterial strains and two isolates were s...

  17. The role of the isolated 6s states in BiVO{sub 4} on the electronic and atomic structures

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Jie; Wang, Lin-Wang [Joint Center for Artificial Photosynthesis and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-10-27

    BiVO{sub 4} is one of the most promising photoanodes for water-splitting applications. Similar to many d{sup 10} materials, where the full-shell d electrons are not directly involved in the bonding, the Bi 6s electrons form isolated low-energy bands in BiVO{sub 4}. By systematically altering the energy of the Bi 6s states, we find direct evidences that the isolated s states, through the s-p coupling, affect the BiVO{sub 4} properties, including valence band maximum position, charge density, and atomic structural distortion. We find that many good properties of BiVO{sub 4} for water splitting are related to the s-p coupling due to the existence of Bi 6s states. Based on this understanding, we propose that alloying Bi with Sb can enhance these properties, and hence improve the water-splitting efficiency.

  18. Collective effects in isolated atoms (many-body aspects of photoionization process)

    International Nuclear Information System (INIS)

    Amusia, M.Y.

    1983-01-01

    This chapter examines outer and intermediate many-electron shells and demonstrates that photoionization is of collective nature because in the atomic reaction to the external electromagnetic field at least all electrons of the ionized subshell take part. Performs the calculation of complex atom photoionization using random phase approximation with exchange (RPAE). Explains that in RPAE the ionization amplitude is presented as a sum of two terms, describing the direct knock-out and the induced one which is connected with a variation of the self-consistent field, caused by polarization of atomic shells under the action of the external field. Discusses collective effects in outer shells; deviation from RPAE prediction in outer shells; excitations ''two electrons-two holes'' and autoionizing states; collective effects in inner shells; and bremsstrahlung. Observes a large number of many-particle effects which manifest themselves practically in all atomic processes. Finds that by correcting and improving the one-electron approximation it becomes possible even in its frame to include much of what seems to be many-electron corrections

  19. Biosorption of Cd, Cr, Mn, and Pb from aqueous solutions by Bacillus sp strains isolated from industrial waste activate sludge

    Directory of Open Access Journals (Sweden)

    Rocío García

    2016-01-01

    Full Text Available Los microorganismos tienen capacidad de acumular metales pesados como agentes bioadsorbentes ofreciendo una alternativa para la remoción de metales tóxicos en aguas de efluentes industriales. El objetivo del presente trabajo fue aislar e identificar bacterias tolerantes a los metales pesados (Cd, Cr, Mn y Pb de lodos activados provenientes de la planta de tratamiento de agua del Municipio de Santa Rosa Jáuregui, Querétaro. Para seleccionar las bacterias que son tolerantes a los metales se aislaron 37 cepas bacterianas de las cuales se seleccionaron la Cepa-13 y Cepa-16 (C-13 y C-16, que presentaron una máxima capacidad de adsorción para los metales estudiados. En este artículo, el término biosorción describe la remoción de contaminantes y la utilización de biomasas (muerta mediante mecanismos fisicoquímicos como el proceso de adsorción o de intercambio iónico. Para obtener las condiciones de máxima adsorción se aplicó un tratamiento alcalino y uno ácido. La capacidad de adsorción fue menor en medio ácido que el bioadsorbente con tratamiento alcalino. Una segunda etapa del estudio fue la biosorción de metales pesados (Cd, Cr, Mn, y Pb utilizando las biomasas muertas de Bacillus sp (cepa C13 y C16 aisladas de los lodos activados de la primera etapa.

  20. The Mn site in Mn-doped GaAs nanowires: an EXAFS study

    International Nuclear Information System (INIS)

    D’Acapito, F; Rovezzi, M; Boscherini, F; Jabeen, F; Bais, G; Piccin, M; Rubini, S; Martelli, F

    2012-01-01

    We present an EXAFS study of the Mn atomic environment in Mn-doped GaAs nanowires. Mn doping has been obtained either via the diffusion of the Mn used as seed for the nanowire growth or by providing Mn during the growth of Au-induced wires. As a general finding, we observe that Mn forms chemical bonds with As but is not incorporated in a substitutional site. In Mn-induced GaAs wires, Mn is mostly found bonded to As in a rather disordered environment and with a stretched bond length, reminiscent of that exhibited by MnAs phases. In Au-seeded nanowires, along with stretched MnAs coordination, we have found the presence of Mn in a MnAu intermetallic compound. (paper)

  1. Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation

    Energy Technology Data Exchange (ETDEWEB)

    Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng, E-mail: hbchew@illinois.edu [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2015-02-14

    Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C–C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C–C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C–C bonding over C–Cu bonding, which results in C–C dimer pair formation near the surface. The dramatically different C–C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

  2. Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation.

    Science.gov (United States)

    Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng

    2015-02-14

    Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C-C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C-C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C-C bonding over C-Cu bonding, which results in C-C dimer pair formation near the surface. The dramatically different C-C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

  3. Atomic Resolution Microscopy of Nitrides in Steel

    DEFF Research Database (Denmark)

    Danielsen, Hilmar Kjartansson

    2014-01-01

    MN and CrMN type nitride precipitates in 12%Cr steels have been investigated using atomic resolution microscopy. The MN type nitrides were observed to transform into CrMN both by composition and crystallography as Cr diffuses from the matrix into the MN precipitates. Thus a change from one...

  4. Valence state of Mn in Ca-doped LaMnO3 studied by high-resolution Mn K ß emission spectroscopy

    NARCIS (Netherlands)

    Tyson, T.A.; Qian, Q.; Kao, C.-C.; Rueff, J.-P.; Groot, F.M.F. de; Croft, M.; Cheong, S.-W.; Greenblatt, M.; Subramanian, M.A.

    1999-01-01

    Mn K ß x-ray emission spectra provide a direct method to probe the effective spin state and charge density on the Mn atom and is used in an experimental study of a class of Mn oxides. Specifically, the Mn K ß line positions and detailed spectral shapes depend on the oxidation and the spin state of

  5. Interaction of an anticancer peptide fragment of azurin with p53 and its isolated domains studied by atomic force spectroscopy.

    Science.gov (United States)

    Bizzarri, Anna Rita; Santini, Simona; Coppari, Emilia; Bucciantini, Monica; Di Agostino, Silvia; Yamada, Tohru; Beattie, Craig W; Cannistraro, Salvatore

    2011-01-01

    p28 is a 28-amino acid peptide fragment of the cupredoxin azurin derived from Pseudomonas aeruginosa that preferentially penetrates cancerous cells and arrests their proliferation in vitro and in vivo. Its antitumor activity reportedly arises from post-translational stabilization of the tumor suppressor p53 normally downregulated by the binding of several ubiquitin ligases. This would require p28 to specifically bind to p53 to inhibit specific ligases from initiating proteosome-mediated degradation. In this study, atomic force spectroscopy, a nanotechnological approach, was used to investigate the interaction of p28 with full-length p53 and its isolated domains at the single molecule level. Analysis of the unbinding forces and the dissociation rate constant suggest that p28 forms a stable complex with the DNA-binding domain of p53, inhibiting the binding of ubiquitin ligases other than Mdm2 to reduce proteasomal degradation of p53.

  6. Multiply-ionized atoms isolated at low energy in a unitary Penning trap

    International Nuclear Information System (INIS)

    Tan, Joseph N.; Hoogerheide, Shannon Fogwell; Guise, Nicholas D.; Brewer, Samuel M.

    2015-01-01

    Ions extracted from the EBIT at NIST are slowed and captured in a Penning trap that is made very compact (< 150 cm 3 ) by a unitary architecture [1]. Measurements after 1 ms of ion storage indicate that the isolated ions are distributed with 5.5(5) eV of energy spread, which is roughly 2 orders of magnitude lower than expected in the ion source, without implementing any active cooling [2]. Some experiments are discussed. One goal is to produce one-electron ions in high angular momentum states for studying optical transitions between Rydberg states that could potentially enable new tests of quantum electrodynamics (QED) and determinations of fundamental constants [3

  7. Identification of the interstitial Mn site in ferromagnetic (Ga,Mn)As

    CERN Document Server

    AUTHOR|(CDS)2093111; Wahl, Ulrich; Augustyns, Valerie; Silva, Daniel; Granadeiro Costa, Angelo Rafael; Houben, K; Edmonds, Kevin W; Gallagher, BL; Campion, RP; Van Bael, MJ; Castro Ribeiro Da Silva, Manuel; Martins Correia, Joao; Esteves De Araujo, Araujo Joao Pedro; Temst, Kristiaan; Vantomme, André; Da Costa Pereira, Lino Miguel

    2015-01-01

    We determined the lattice location of Mn in ferromagnetic (Ga,Mn)As using the electron emission channeling technique. We show that interstitial Mn occupies the tetrahedral site with As nearest neighbors (TAs) both before and after thermal annealing at 200 °C, whereas the occupancy of the tetrahedral site with Ga nearest neighbors (TGa) is negligible. TAs is therefore the energetically favorable site for interstitial Mn in isolated form as well as when forming complexes with substitutional Mn. These results shed new light on the long standing controversy regarding TAs versus TGa occupancy of interstitial Mn in (Ga,Mn)As.

  8. Effects of N2 mixed gas atomization on electrochemical properties of Mm(Ni,Co,Mn,Al)5.0 alloy powder

    International Nuclear Information System (INIS)

    Yanagimoto, K.; Sunada, S.; Majima, K.; Sawada, T.

    2004-01-01

    N 2 gas, N 2 -Ar mixed gas and Ar gas atomization followed by acid surface treatment was applied to improve electrochemical properties of AB 5 type hydrogen storage alloy powder. The shape of Ar atomized powder was spherical and it changed to be irregular with increasing N 2 content of mixed gas. Irrespective of gas kinds, electrodes of atomized powder showed the same discharge capacity as cast-pulverized powder under auxiliary electrical conductivity by nickel powder addition. Without nickel powder, however, N 2 atomized powder showed the best electrochemical properties as well as gas activation behavior. By the combination process of N 2 gas atomization and acid surface treatment, it was considered that irregular shape of N 2 atomized powder promoted electrical conductivity of electrodes and catalytic nickel concentrated surface layer was formed to increase the hydrogen storage rapidity

  9. Making Mn substitutional impurities in InAs using a scanning tunneling microscope.

    Science.gov (United States)

    Song, Young Jae; Erwin, Steven C; Rutter, Gregory M; First, Phillip N; Zhitenev, Nikolai B; Stroscio, Joseph A

    2009-12-01

    We describe in detail an atom-by-atom exchange manipulation technique using a scanning tunneling microscope probe. As-deposited Mn adatoms (Mn(ad)) are exchanged one-by-one with surface In atoms (In(su)) to create a Mn surface-substitutional (Mn(In)) and an exchanged In adatom (In(ad)) by an electron tunneling induced reaction Mn(ad) + In(su) --> Mn(In) + In(ad) on the InAs(110) surface. In combination with density-functional theory and high resolution scanning tunneling microscopy imaging, we have identified the reaction pathway for the Mn and In atom exchange.

  10. The electronic structure and ferromagnetism of TM (TM=V, Cr, and Mn)-doped BN(5, 5) nanotube: A first-principles study

    International Nuclear Information System (INIS)

    He, K.H.; Zheng, G.; Chen, G.; Wan, M.; Ji, G.F.

    2008-01-01

    We study the electronic structure and ferromagnetism of V-, Cr-, and Mn-doped single-wall BN(5, 5) nanotube by using polarized spin calculations within first principles. The optimized structures show that the transition-metal atoms move outwards and the calculated electronic properties demonstrate that the isolated V-, Cr-, and Mn-doped BN(5, 5) nanotubes show half-metallicity. The total ferromagnetic moments are 2μ B , 3.02μ B , and 3.98μ B for V-, Cr-, and Mn-doped BN(5, 5), respectively. The study suggests that such transition-metal (TM)-doped nanotubes may be useful in spintronics and nanomagnets

  11. High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithium-ion batteries

    Science.gov (United States)

    Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

    2014-10-01

    The stable cycling performance with a high discharge capacity of ∼190 mAh g-1 in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distribution-function (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2MnSiO4 nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (β) Li2MnSiO4 crystalline phase (space group Pmn21) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures.

  12. Novel atomic force microscopy based biopanning for isolation of morphology specific reagents against TDP-43 variants in amyotrophic lateral sclerosis.

    Science.gov (United States)

    Williams, Stephanie M; Venkataraman, Lalitha; Tian, Huilai; Khan, Galam; Harris, Brent T; Sierks, Michael R

    2015-02-12

    Because protein variants play critical roles in many diseases including TDP-43 in Amyotrophic Lateral Sclerosis (ALS), alpha-synuclein in Parkinson's disease and beta-amyloid and tau in Alzheimer's disease, it is critically important to develop morphology specific reagents that can selectively target these disease-specific protein variants to study the role of these variants in disease pathology and for potential diagnostic and therapeutic applications. We have developed novel atomic force microscopy (AFM) based biopanning techniques that enable isolation of reagents that selectively recognize disease-specific protein variants. There are two key phases involved in the process, the negative and positive panning phases. During the negative panning phase, phages that are reactive to off-target antigens are eliminated through multiple rounds of subtractive panning utilizing a series of carefully selected off-target antigens. A key feature in the negative panning phase is utilizing AFM imaging to monitor the process and confirm that all undesired phage particles are removed. For the positive panning phase, the target antigen of interest is fixed on a mica surface and bound phages are eluted and screened to identify phages that selectively bind the target antigen. The target protein variant does not need to be purified providing the appropriate negative panning controls have been used. Even target protein variants that are only present at very low concentrations in complex biological material can be utilized in the positive panning step. Through application of this technology, we acquired antibodies to protein variants of TDP-43 that are selectively found in human ALS brain tissue. We expect that this protocol should be applicable to generating reagents that selectively bind protein variants present in a wide variety of different biological processes and diseases.

  13. Influence of Oxygen Pressure on the Domain Dynamics and Local Electrical Properties of BiFe0.95Mn0.05O3 Thin Films Studied by Piezoresponse Force Microscopy and Conductive Atomic Force Microscopy

    Directory of Open Access Journals (Sweden)

    Kunyu Zhao

    2017-11-01

    Full Text Available In this work, we have studied the microstructures, nanodomains, polarization preservation behaviors, and electrical properties of BiFe0.95Mn0.05O3 (BFMO multiferroic thin films, which have been epitaxially created on the substrates of SrRuO3, SrTiO3, and TiN-buffered (001-oriented Si at different oxygen pressures via piezoresponse force microscopy and conductive atomic force microscopy. We found that the pure phase state, inhomogeneous piezoresponse force microscopy (PFM response, low leakage current with unidirectional diode-like properties, and orientation-dependent polarization reversal properties were found in BFMO thin films deposited at low oxygen pressure. Meanwhile, these films under high oxygen pressures resulted in impurities in the secondary phase in BFMO films, which caused a greater leakage that hindered the polarization preservation capability. Thus, this shows the important impact of the oxygen pressure on modulating the physical effects of BFMO films.

  14. Three-dimensional evaluation of compositional and structural changes in cycled LiNi1/3Co1/3Mn1/3O2 by atom probe tomography

    Science.gov (United States)

    Lee, Ji Yeong; Kim, Ji Yoon; Cho, Hae In; Lee, Chi Ho; Kim, Han Sung; Lee, Sang Uck; Prosa, Ty J.; Larson, David J.; Yu, Tae Hwan; Ahn, Jae-Pyoung

    2018-03-01

    Accelerated capacity fading of LiNi1/3Co1/3Mn1/3O2 (NCM111) electrode by the chemical migration of lithium (Li) or transition metals (TMs), and surface reconstruction in the surface during electrochemical cycling were evaluated by correlative analysis of atom probe tomography (APT) and transmission electron microscopy (TEM). The cycled NCM111 showed a lack of Li at surface which provides the driving force for long-range Ni migration toward surface. A schematic model for phase transformation and the kinetics of TM migration within the layered structure by density functional theory (DFT) calculations was proposed. This study provides insights into capacity loss and voltage fade upon electrochemical charge-discharge process of NCM111 by measuring the variation of Li composition away from the surface.

  15. Mn induced 1 × 2 reconstruction in the τ-MnAl(0 0 1) surface

    Science.gov (United States)

    Guerrero-Sánchez, J.; Takeuchi, Noboru

    2018-05-01

    We report on first principles total energy calculations to describe the structural, electronic and magnetic properties of MnAl(0 0 1) surfaces. We have concentrated in structural models having 1 × 1 and 1 × 2 periodicities, since recent experiments of the similar MnGa(0 0 1) surface have found 1 × 1 and 1 × 2 reconstructions. Our calculations show the existence of two stable structures for different ranges of chemical potential. A 1 × 1 surface is stable for Al-rich conditions, whereas a Mn-induced 1 × 2 reconstruction appears after increasing the Mn chemical potential up to Mn-rich conditions. It is important to notice that experimentally, Mn rich conditions are important for improved magnetic properties. The Mn layers in both structures have ferromagnetic arrangements, but they are aligned antiferromagnetically with the almost no magnetic Al atoms. Moreover, the on top Mn atoms, which produce the 1 × 2 reconstruction, align antiferromagnetically with the second layer Mn atoms. These findings are similar to those obtained experimentally in MnGa thin films grown by molecular beam epitaxy. Therefore, this method could also be used to grow the proposed MnAl films.

  16. Atomic scale studies of La/Sr ordering in La2-2xSr1+2xMn2O7 single crystals

    KAUST Repository

    Roldan, Manuel; Oxley, Mark; Li, Qiang; Gray, Kenneth; Mitchell, John; Pennycook, Stephen; Varela, Maria

    2016-01-01

    quality. No secondary phases or defects are observed. Figure 1 displays an atomic resolution image obtained with the c-axis perpendicular to the electron beam of a x=0.50 sample. The perovskite (P)-like planes and the rock salt (R)-like planes are clearly

  17. Theoretical investigation of the reaction of Mn+ with ethylene oxide.

    Science.gov (United States)

    Li, Yuanyuan; Guo, Wenyue; Zhao, Lianming; Liu, Zhaochun; Lu, Xiaoqing; Shan, Honghong

    2012-01-12

    The potential energy surfaces of Mn(+) reaction with ethylene oxide in both the septet and quintet states are investigated at the B3LYP/DZVP level of theory. The reaction paths leading to the products of MnO(+), MnO, MnCH(2)(+), MnCH(3), and MnH(+) are described in detail. Two types of encounter complexes of Mn(+) with ethylene oxide are formed because of attachments of the metal at different sites of ethylene oxide, i.e., the O atom and the CC bond. Mn(+) would insert into a C-O bond or the C-C bond of ethylene oxide to form two different intermediates prior to forming various products. MnO(+)/MnO and MnH(+) are formed in the C-O activation mechanism, while both C-O and C-C activations account for the MnCH(2)(+)/MnCH(3) formation. Products MnO(+), MnCH(2)(+), and MnH(+) could be formed adiabatically on the quintet surface, while formation of MnO and MnCH(3) is endothermic on the PESs with both spins. In agreement with the experimental observations, the excited state a(5)D is calculated to be more reactive than the ground state a(7)S. This theoretical work sheds new light on the experimental observations and provides fundamental understanding of the reaction mechanism of ethylene oxide with transition metal cations.

  18. Towards the atomic-scale characterization of isolated iron sites confined in a nitrogen-doped graphene matrix

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qingfei; Liu, Yun; Li, Haobo [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China); University of Chinese Academy of Sciences, Beijing, 100039 (China); Li, Lulu [College of Chemistry, Faculty of Chemical, Environmental and Biological Science and Technology, Dalian University of Technology, Dalian, 116023 (China); Deng, Dehui [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China); Yang, Fan, E-mail: fyang@dicp.ac.cn [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China); Bao, Xinhe, E-mail: xhbao@dicp.ac.cn [State Key Laboratory of Catalysis, CAS Center for Excellence in Nanoscience, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023 (China)

    2017-07-15

    Highlights: • Local atomic and electronic structure of the Fe-N-C catalyst characterized by STM and STS. • The combination of air-AFM, UHV-STM and DFT calculations for the characterization of powder catalysts. • The selection of solvent is vital to the homogeneous dispersion of powder catalyst on a planar support. - Abstract: Atomic scale characterization of the surface structure of powder catalysts is essential to the identification of active sites, but remains a major challenge in catalysis research. We described here a procedure that combines atomic force microscopy (AFM), operated in air, and scanning tunneling microscopy (STM), operated in UHV, to obtain the atomic structure and local electronic properties of powder catalysts. The atomically dispersed Fe-N-C catalyst was used as an example, which was synthesized by low temperature ball milling methods. We discussed the effect of solvents in the dispersion of powder catalysts on a planar support, which is key to the subsequent atomic characterization. From the morphology, atomic structure and local electronic properties of the Fe-N-C catalyst, our combined measurements also provide an insight for the effect of ball milling in the preparation of atomically dispersed metal catalysts.

  19. Magnetic properties of Heusler alloy Mn2RuGe and Mn2RuGa ribbons

    International Nuclear Information System (INIS)

    Yang, Ling; Liu, Bohua; Meng, Fanbin; Liu, Heyan; Luo, Hongzhi; Liu, Enke; Wang, Wenhong; Wu, Guangheng

    2015-01-01

    Heusler alloys Mn 2 RuGe and Mn 2 RuGa have been prepared by melt-spinning method successfully. Theoretical and experimental studies reveal a ferrimagnetic ground state in the two alloys. The Curie temperatures are 303 K for Mn 2 RuGe and 272 K for Mn 2 RuGa. The calculated total spin moments of Mn 2 RuGe and Mn 2 RuGa are integral values of 2.00 μ B and 1.03 μ B , respectively. And the theoretical spin polarization ratio is also quite high. However, due to the atomic disorder in the ribbons, the saturation moments of them measured at 5 K are smaller than the calculated values, especially that of Mn 2 RuGa. This coincides with the disappearance of the superlattice reflection (111) and (200) peaks in the XRD pattern of Mn 2 RuGa. Annealing Mn 2 RuGa ribbon at 773 K can enhance the atomic ordering. Both saturation magnetic moment and Curie temperature increase obviously after the heat treatment. - Highlights: • Mn 2 RuGe and Mn 2 RuGa have been prepared by melt-spinning successfully. • Ferrimagnetic ground state has been confirmed in Mn 2 RuGe and Mn 2 RuGa. • High spin polarization has been predicted in Mn 2 RuGe. • Melt-spinning can be a possible way to adjust the atomic order of Heusler alloys

  20. Fixation and localisation of manganese in some soft water organisms: I - Distribution of 54Mn in an ecologic system in fresh water; II - study by biochemical fractionation of manganese contained by isolated plant cells

    International Nuclear Information System (INIS)

    Magnaval, Robert; Lachet, Bernard; Gagnaire, Janine; Fourcy, Andre; Neuburger, Michel; Fer, Andre

    1968-12-01

    After having recalled that Manganese 54, an irradiation product of 54 Fe, has a sufficiently long radioactive period to be detected in atmospheric fallouts of nuclear explosions, but also in radioactive wastes produced by research centres, and is generally produced by corrosion of any enclosure submitted to neutron irradiation, the authors report the experimental study of a radioactive pollution of fresh water when this radio-element is a component of this pollution. Different containers are considered. They contain either water and sediments, or water and organic compounds and aquatic plants, or water and sediments and aquatic plants. A solution of 54 MnCl 2 of radioactive pollution is introduced in these containers and the authors study the decrease of radioactivity in water with respect to the considered ecosystem, the 54 Mn concentration in aquatic living species, and the distribution of 54 Mn after 43 days. In a second part, they report the study of the distribution of cellular manganese in isolated biochemical fractions by using the Schmidt and Thannhauser method. Due to the low content, the detection of this mineral nutrient requires a highly sensitive method: dosing of natural manganese by radio-activation

  1. Matrix-isolation studies on the radiation-induced chemistry in H₂O/CO₂ systems: reactions of oxygen atoms and formation of HOCO radical.

    Science.gov (United States)

    Ryazantsev, Sergey V; Feldman, Vladimir I

    2015-03-19

    The radiation-induced transformations occurring upon X-ray irradiation of solid CO2/H2O/Ng systems (Ng = Ar, Kr, Xe) at 8-10 K and subsequent annealing up to 45 K were studied by Fourier transform infrared spectroscopy. The infrared (IR) spectra of deposited matrices revealed the presence of isolated monomers, dimers, and intermolecular H2O···CO2 complexes. Irradiation resulted in effective decomposition of matrix-isolated carbon dioxide and water yielding CO molecules and OH radicals, respectively. Annealing of the irradiated samples led to formation of O3, HO2, and a number of xenon hydrides of HXeY type (in the case of xenon matrices). The formation of these species was used for monitoring of the postirradiation thermally induced chemical reactions involving O and H atoms generated by radiolysis. It was shown that the radiolysis of CO2 in noble-gas matrices produced high yields of stabilized oxygen atoms. In all cases, the temperatures at which O atoms become mobile and react are lower than those of H atoms. Dynamics and reactivity of oxygen atoms was found to be independent of the precursor nature. In addition, the formation of HOCO radicals was observed in all the noble-gas matrices at remarkably low temperatures. The IR spectra of HOCO and DOCO were first characterized in krypton and xenon matrices. It was concluded that the formation of HOCO was mainly due to the radiation-induced evolution of the weakly bound H2O···CO2 complexes. This result indicates the significance of weak intermolecular interactions in the radiation-induced chemical processes in inert low-temperature media.

  2. Stability and magnetic properties of SnSe monolayer doped by transition metal atom (Mn, Fe, and Co): a first-principles study

    Science.gov (United States)

    Tang, Chao; Li, Qinwen; Zhang, Chunxiao; He, Chaoyu; Li, Jin; Ouyang, Tao; Li, Hongxing; Zhong, Jianxin

    2018-06-01

    Two dimensional (2D) tin selenium (SnSe) is an intriguing material with desired thermal and electric properties in nanoelectronics. In this paper, we carry on a density functional theory study on the stability and dilute magnetism of the 3d TM (Mn, Fe, and Co) doped 2D SnSe. Both the adsorption and substitution are in consideration here. We find that all the defects are electrically active and the cation substitutional doping (TM@Sn) is energetically favorable. The TM@Sn prefers to act as accepters and exhibits high-spin state with nonzero magnetic moment. The magnetic moment is mainly contributed by the spin-polarized charge density of the TM impurities. The magnetism is determined by the arrangement of the TM-3d orbitals, which is the result of the crystal field splitting and spin exchange splitting under specific symmetry. The magnetic and electronic properties of the TM@Sn are effectively modulated by external electric field (Eext) and charge doping. The Eext shifts the TM impurities relative to the SnSe host and then modifies the crystal field splitting. In particular, the magnetic moment is sensitive to the Eext in the Fe@Sn because the Eext induces distinct structure transformation. Based on the formation energy, doping electrons is a viable way to modulate the magnetic moment of TM@Sn. Doping electrons shift the 3d states towards low energy level, which induces the occupation of more 3d states and then the reduction of magnetism. These results render SnSe monolayer a promising 2D material for applications in future spintronics.

  3. τ-MnAl with high coercivity and saturation magnetization

    Directory of Open Access Journals (Sweden)

    J. Z. Wei

    2014-12-01

    Full Text Available In this paper, high purity τ-Mn54Al46 and Mn54−xAl46Cxalloys were successfully prepared using conventional arc-melting, melt-spinning, and heat treatment process. The magnetic and the structural properties were examined using x-ray diffraction (XRD, powder neutron diffraction and magnetic measurements. A room temperature saturation magnetization of 650.5 kAm-1, coercivity of 0.5 T, and a maximum energy product of (BHmax = 24.7 kJm-3 were achieved for the pure Mn54Al46 powders without carbon doping. The carbon substituted Mn54−xAl46Cx, however, reveals a lower Curie temperature but similar saturation magnetization as compared to the carbon-free sample. The electronic structure of MnAl shows that the Mn atom possesses a magnetic moment of 2.454 μB which results from strong hybridization between Mn-Al and Mn-Mn. We also investigated the volume and c/a ratio dependence of the magnetic moments of Mn and Al. The results indicate that an increase in the intra-atomic exchange splitting due to the cell volume expansion, leads to a large magnetic moment for the Mn atom. The Mn magnetic moment can reach a value of 2.9 μB at a volume expansion rate of ΔV/V ≈ 20%.

  4. Solid-phase extraction of Mn(II), Co(II), Ni(II), Cu(II), Cd(II) and Pb(II) ions from environmental samples by flame atomic absorption spectrometry (FAAS)

    Energy Technology Data Exchange (ETDEWEB)

    Duran, Celal [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey); Gundogdu, Ali [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey); Bulut, Volkan Numan [Department of Chemistry, Giresun Faculty of Art and Science, Karadeniz Technical University, 28049 Giresun (Turkey); Soylak, Mustafa [Department of Chemistry, Faculty of Art and Science, Erciyes University, 38039 Kayseri (Turkey)]. E-mail: soylak@erciyes.edu.tr; Elci, Latif [Department of Chemistry, Faculty of Art and Science, Pamukkale University, 20020 Denizli (Turkey); Sentuerk, Hasan Basri [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey); Tuefekci, Mehmet [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey)

    2007-07-19

    A new method using a column packed with Amberlite XAD-2010 resin as a solid-phase extractant has been developed for the multi-element preconcentration of Mn(II), Co(II), Ni(II), Cu(II), Cd(II), and Pb(II) ions based on their complex formation with the sodium diethyldithiocarbamate (Na-DDTC) prior to flame atomic absorption spectrometric (FAAS) determinations. Metal complexes sorbed on the resin were eluted by 1 mol L{sup -1} HNO{sub 3} in acetone. Effects of the analytical conditions over the preconcentration yields of the metal ions, such as pH, quantity of Na-DDTC, eluent type, sample volume and flow rate, foreign ions etc. have been investigated. The limits of detection (LOD) of the analytes were found in the range 0.08-0.26 {mu}g L{sup -1}. The method was validated by analyzing three certified reference materials. The method has been applied for the determination of trace elements in some environmental samples.

  5. Spin properties of charged Mn-doped quantum dota)

    Science.gov (United States)

    Besombes, L.; Léger, Y.; Maingault, L.; Mariette, H.

    2007-04-01

    The optical properties of individual quantum dots doped with a single Mn atom and charged with a single carrier are analyzed. The emission of the neutral, negatively and positively charged excitons coupled with a single magnetic atom (Mn) are observed in the same individual quantum dot. The spectrum of the charged excitons in interaction with the Mn atom shows a rich pattern attributed to a strong anisotropy of the hole-Mn exchange interaction slightly perturbed by a small valence-band mixing. The anisotropy in the exchange interaction between a single magnetic atom and a single hole is revealed by comparing the emission of a charged Mn-doped quantum dot in longitudinal and transverse magnetic field.

  6. The Paramagnetism of Dissolved Mn in {alpha} and {beta} Brasses

    Energy Technology Data Exchange (ETDEWEB)

    Myers, H P; Westin, R

    1962-12-15

    Paramagnetic susceptibility measurements have been made on {alpha} and {beta} brasses containing {approx} 1 w/o Mn. The susceptibility varied with temperature according to the Curie Weiss law and the Curie constant and thereby the Bohr magneton number per Mn atom were determined. Interpreted in terms of valency, Mn monovalent in copper has a valency in {alpha} brass which decreases progressively with zinc content attaining the value 0.58 at the limiting of composition. Mn in {beta} brass exhibits a valency 0.8. These results are not in keeping with previous values for the valency of manganese as determined from phase boundary relationships and electron to atom ratios.

  7. Development of MnBi permanent magnet: Neutron diffraction of MnBi powder

    Energy Technology Data Exchange (ETDEWEB)

    Cui, J., E-mail: jun.cui@pnnl.gov; Choi, J. P.; Li, G.; Polikarpov, E.; Darsell, J. [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354 (United States); Kramer, M. J.; Zarkevich, N. A.; Wang, L. L.; Johnson, D. D. [Materials Sciences and Engineering Division, Ames Laboratory, Ames, Iowa 50011 (United States); Marinescu, M. [Electron Energy Corporation, Landisville, Pennsylvania 17538 (United States); Huang, Q. Z.; Wu, H. [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-6102 (United States); Vuong, N. V.; Liu, J. P. [Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)

    2014-05-07

    MnBi attracts great attention in recent years for its great potential as permanent magnet materials. MnBi phase is difficult to obtain because of the rather drastic peritectic reaction between Mn and Bi. In this paper, we report our effort on synthesizing high purity MnBi compound using conventional powder metallurgical approaches. Neutron diffraction was carried out to investigate the crystal and nuclear structure of the obtained powder. The result shows that the purity of the obtained powder is about 91 wt. % at 300 K, and the magnetic moment of the Mn atom in MnBi lattice is 4.424 and 4.013 μ{sub B} at 50 K and 300 K, respectively.

  8. Development of MnBi permanent magnet: Neutron diffraction of MnBi powder

    Energy Technology Data Exchange (ETDEWEB)

    Cui, J; Choi, JP; Li, G; Polikarpov, E; Darsell, J; Kramer, MJ; Zarkevich, NA; Wang, LL; Johnson, DD; Marinescu, M; Huang, QZ; Wu, H; Vuong, NV; Liu, JP

    2014-05-07

    MnBi attracts great attention in recent years for its great potential as permanent magnet materials. MnBi phase is difficult to obtain because of the rather drastic peritectic reaction between Mn and Bi. In this paper, we report our effort on synthesizing high purity MnBi compound using conventional powder metallurgical approaches. Neutron diffraction was carried out to investigate the crystal and nuclear structure of the obtained powder. The result shows that the purity of the obtained powder is about 91 wt. % at 300 K, and the magnetic moment of the Mn atom in MnBi lattice is 4.424 and 4.013 mu(B) at 50 K and 300 K, respectively. (C) 2014 AIP Publishing LLC.

  9. XANES Studies of Mn K and L3,2 Edges in the (Ga,Mn)As Layers Modified by High Temperature Annealing

    International Nuclear Information System (INIS)

    Wolska, A.; Lawniczak-Jablonska, K.; Klepka, M.T.; Jakiela, R.; Demchenko, I.N.; Sadowski, J.; Holub-Krappe, E.; Persson, A.; Arvanitis, D.

    2008-01-01

    Ga 1-x Mn x As is commonly considered as a promising material for microelectronic applications utilizing the electron spin. One of the ways that allow increasing the Curie temperature above room temperature is to produce second phase inclusions. In this paper Ga 1-x Mn x As samples containing precipitations of ferromagnetic MnAs are under consideration. We focus on the atomic and electronic structure around the Mn atoms relating to the cluster formation. The changes in the electronic structure of the Mn, Ga and As atoms in the (Ga,Mn)As layers after high temperature annealing were determined by X-ray absorption near edge spectroscopy. The experimental spectra were compared with the predictions of ab initio full multiple scattering theory using the FEFF 8.4 code. The nominal concentration of the Mn atoms in the investigated samples was 6% and 8%. We do not ob- serve changes in the electronic structure of Ga and As introduced by the presence of the Mn atoms. We find, in contrast, considerable changes in the electronic structure around the Mn atoms. Moreover, for the first time it was possible to indicate the preferred interstitial positions of the Mn atoms. (authors)

  10. Resonant optical alignment and orientation of Mn2+ spins in CdMnTe crystals

    Science.gov (United States)

    Baryshnikov, K. A.; Langer, L.; Akimov, I. A.; Korenev, V. L.; Kusrayev, Yu. G.; Averkiev, N. S.; Yakovlev, D. R.; Bayer, M.

    2015-11-01

    We report on spin orientation and alignment of Mn2 + ions in (Cd,Mn)Te diluted magnetic semiconductor crystals using resonant intracenter excitation with circular- and linear-polarized light. The resulting polarized emission of the magnetic ions is observed at low temperatures when the spin relaxation time of the Mn2 + ions is in the order of 1 ms , which considerably exceeds the photoluminescence decay time of 23 μ s . We demonstrate that the experimental data on optical orientation and alignment of Mn2 + ions can be explained using a phenomenological model that is based on the approximation of isolated centers.

  11. Flow and pressure profiles for the primary heat transport system of Rajasthan Atomic Power Station for the operation with few isolated reactor channels near the end shield cracks

    Energy Technology Data Exchange (ETDEWEB)

    Gaikwad, A J; Chaki, S K; Sehgal, R L; Venkat Raj, V [Reactor Safety Division, Bhabha Atomic Research Centre, Mumbai (India)

    1994-06-01

    The RAPS (Rajasthan Atomic Power Station) unit-1 is now operating at reduced power due to the removal of fifteen fuel channels for repair of south end shield cracks. The power level is restricted to 50% of the full power capacity as a precautionary measure. The relative difference that operation at 50% power and higher power would make to the end shield structure is being currently analysed with a view to operate this reactor at higher power levels. As a prerequisite, a detailed thermal hydraulic analysis is essential to assess the effect of reactor operation with isolated channels on the primary heat transport (PHT) system pressure, flow, temperature. The adequacy of the existing trip set points for the plant operation under this mode is also required to be assessed. In the present study, analysis of the PHT system has been carried out to determine the flow and pressure profiles for the RAPS heat transport system for operation of the reactor with isolated channels. (author). 5 refs., 1 fig., 1 tab.

  12. Preparation and characterization of the non-stoichiometric La–Mn perovskites

    International Nuclear Information System (INIS)

    Gao, Zhiming; Wang, Huishu; Ma, Hongwei; Li, Zhanping

    2015-01-01

    Six La–Mn oxide samples with La/Mn atomic ratio x = 1.03–0.56 (denoted as sample LaxMn) were prepared by the citrate method with calcination at 700 °C for 5 h, and characterized by X-ray diffraction (XRD), N 2 adsorption–desorption, temperature programmed reduction (TPR) and X-ray photoelectron spectroscopy (XPS). It is confirmed that the four samples with La/Mn atomic ratio at 1.03–0.72 are all single phase perovskites by XRD patterns. Lattice parameters of the perovskites are varying with the La/Mn atomic ratio. As the La/Mn atomic ratio further lowers to 0.63 and 0.56, Mn 3 O 4 phase is formed besides the main phase of perovskite. Lattice vacancy at the A-sites of the perovskites is present for all the six samples, and there are an appreciable number of Mn 4+ ions in the perovskite crystal according to the refinement results of the Rietveld method. XPS analyses indicate that Mn ions are enriched on the surfaces of all the samples. In addition, catalytic activity for methane oxidation is in an order of sample La 0.89 Mn > La 1.03 Mn > La 0.81 Mn > La 0.72 Mn > La 0.63 Mn > La 0.56 Mn. - Highlights: • The samples with La/Mn atomic ratio at 1.03–0.72 are single phase perovskites. • Cationic lattice vacancies are present in the perovskite crystal of the samples. • Surface of the samples is enriched by Mn ions. • The sample La 0.89 Mn is most catalytically active for methane oxidation

  13. Self-assembled decanuclear Na(I)2Mn(II)4Mn(III)4 complexes: from discrete clusters to 1-D and 2-D structures, with the Mn(II)4Mn(III)4 unit displaying a large spin ground state and probable SMM behaviour.

    Science.gov (United States)

    Langley, Stuart K; Chilton, Nicholas F; Moubaraki, Boujemaa; Murray, Keith S

    2011-12-07

    The synthesis, magnetic characterization and X-ray crystal structures are reported for five new manganese compounds, [Mn(III)(teaH(2))(sal)]·(1/2)H(2)O (1), [Na(I)(2)Mn(II)(4)Mn(III)(4)(teaH)(6)(sal)(4)(N(3))(2)(MeOH)(4)]·6MeOH (2), [Na(I)(2)Mn(II)(4)Mn(III)(4)(teaH)(6)(sal)(4)(N(3))(2)(MeOH)(2)](n)·7MeOH (3), [Na(I)(2)Mn(II)(4)Mn(III)(4)(teaH)(6)(sal)(4)(N(3))(2)(MeOH)(2)](n)·2MeOH·Et(2)O (4) and [K(I)(2)Mn(II)(4)Mn(III)(4)(teaH)(6)(sal)(4)(N(3))(2)(H(2)O)(2)](n)·5MeOH (5). Complex 1 is a mononuclear compound, formed via the reaction of Mn(NO(3))(2)·4H(2)O, triethanolamine (teaH(3)) and salicylic acid (salH(2)) in a basic methanolic solution. Compound 2 is a mixed-valent hetero-metallic cluster made up of a Mn(8)Na(2) decanuclear core and is formed via the reaction of sodium azide (NaN(3)) with 1. Compounds 3-5 are isolated as 1- or 2-D coordination polymers, each containing the decanuclear Mn(8)M(2) (M = Na(+) or K(+)) core building block as the repeating unit. Compound 3 is isolated when 1 is reacted with NaN(3) over a very short reaction time and forms a 1-D coordination polymer. Each unit displays inter-cluster bridges via the O-atoms of teaH(2-) ligands bonding to the sodium ions of an adjacent cluster. Increasing the reaction time appears to drive the formation of 4 which forms 2-D polymeric sheets and is a packing polymorph of 3. The addition of KMnO(4) and NaN(3) to 1 resulted in compound 5, which also forms a 1-D coordination polymer of the decanuclear core unit. The 1-D chains are now linked via inter-cluster potassium and salicylate bridges. Solid state DC susceptibility measurements were performed on compounds 1-5. The data for 1 are as expected for an S = 2 Mn(III) ion, with the isothermal M vs. H data being fitted by matrix diagonalization methods to give values of g and the axial (D) and rhombic (E) zero field splitting parameters of 2.02, -2.70 cm(-1) and 0.36 cm(-1) respectively. The data for 2-5, each with an identical Mn(II)(4)Mn(III)(4

  14. Magnetic and electrical properties of several Mn-based amorphous alloys

    Science.gov (United States)

    Obi, Y.; Morita, H.; Fujimori, H.

    1987-03-01

    Magnetic and electrical properties of amorphous Mn-Y, Mn-Zr, and Mn-Nb alloys have been investigated. All these alloys have a temperature-dependent susceptibility which is well fitted by a Curie-Weiss law. This implies the existence of localized magnetic moments associated with the Mn atoms. In addition, amorphous Mn-Y alloys exhibit spin-glass characteristics at low temperature. The experimental results of the electrical resistivity show that the temperature coefficient of resistivity (TCR) of both Mn-Y and Mn-Zr are negative, while Mn-Nb has a positive TCR. On the other hand, the resistivity-temperature curves of Mn-Zr and Mn-Nb have nearly the same tendency but are different from that of Mn-Y.

  15. Effect of calcination temperature on the structure and performance of CeO{sub x}–MnO{sub x}/TiO{sub 2} nanoparticles for the catalytic combustion of chlorobenzene

    Energy Technology Data Exchange (ETDEWEB)

    He, Fei; Chen, Yong; Zhao, Pei; Liu, Shantang, E-mail: anliu123@hotmail.com [Wuhan Institute of Technology, Key Laboratory for Green Chemical Process of Ministry of Education, School of Chemistry and Environmental Engineering (China)

    2016-05-15

    In this study, MnO{sub x}/TiO{sub 2}, CeO{sub x}/TiO{sub 2}, and CeO{sub x}–MnO{sub x}/TiO{sub 2} catalysts were prepared by the homogeneous precipitation method. The effect of calcination temperature on the structure and catalytic performance of CeO{sub x}–MnO{sub x}/TiO{sub 2} mixed oxide catalyst in the catalytic combustion of chlorobenzene was investigated. The samples were characterized by X-ray diffraction, nitrogen adsorption–desorption, transmission electron microscopy, Raman spectra, hydrogen temperature-programmed reduction, and X-ray photoelectron spectroscopy. The results indicate that calcination significantly affect the activity of the prepared catalysts. When calcined at a low temperature such as 400 °C, Ce, and Mn species form a solid solution of MnCeO{sub x} in the catalyst, thus locating the O atoms in a perturbed chemical surrounding in the catalysts. This increases the mobility of the O atoms during the reaction, probably contributing to the highest catalytic activity of CeO{sub x}–MnO{sub x}/TiO{sub 2} among all the tested catalysts. However, a further increase in the calcination temperature decreased the performance of the catalyst for the catalytic combustion of chlorobenzene. This is probably because of a reduction in surface chemisorbed oxygen concentration, a decrease in the interface area between metal oxides and MnCeO{sub x} caused by the isolation of MnO{sub x} or CeO{sub 2} from MnCeO{sub x}, and a decrease in the specific surface area of CeO{sub x}–MnO{sub x}/TiO{sub 2} catalyst due to the sintering of catalyst.Graphical Abstract.

  16. Chemical states of localized Fe atoms in ethylene matrices using in-beam Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Y., E-mail: kyoshio@pc.uec.ac.jp [University of Electro-Communications, Graduate School of Engineering Science (Japan); Yamada, Y. [Tokyo University of Science, Department of Chemistry (Japan); Tanigawa, S. [University of Electro-Communications, Graduate School of Engineering Science (Japan); Mihara, M. [Osaka University, Graduate School of Science (Japan); Kubo, M. K. [International Christian University, Division of Arts and Sciences (Japan); Sato, W. [Kanazawa University, Institute of Science and Engineering (Japan); Miyazaki, J. [Tokyo University of Agriculture and Technology, Department of Chemical Engineering (Japan); Nagatomo, T. [RIKEN, Nishina Center for Accelerator-Based Science (Japan); Sato, Y.; Natori, D.; Suzuki, M. [University of Electro-Communications, Graduate School of Engineering Science (Japan); Kobayashi, J. [International Christian University, Division of Arts and Sciences (Japan); Sato, S.; Kitagawa, A. [National Institute of Radiological Science (Japan)

    2016-12-15

    The reaction products of isolated single iron atoms in a low concentration matrix of ethylene were studied using in-beam Mössbauer spectroscopy with a short-lived {sup 57}Mn (T{sub 1/2}=1.45 m) beam. The in-beam Mössbauer spectrum of {sup 57}Fe arising from {sup 57}Mn in a matrix of ethylene and argon measured at 16 K was analyzed with four components. Density functional theory calculations were carried out to confirm the assignments. It was suggested that the reaction produced monoiron species of Fe(C {sub 2}H{sub 4}) with a spin state of S = 2.

  17. Detection of spin-states in Mn-doped gallium arsenide films

    International Nuclear Information System (INIS)

    Hofer, Werner A; Palotas, Krisztian; Teobaldi, Gilberto; Sadowski, Janusz; Mikkelsen, Anders; Lundgren, Edvin

    2007-01-01

    We show that isolated magnetic dipoles centred at the position of manganese impurities in a gallium arsenide lattice lead to spin polarized states in the bandgap of the III-V semiconductor. Spectroscopy simulations with a tungsten tip agree well with experimental data; in this case, no difference can be observed for the two magnetic groundstates. But if the signal is read with a magnetic iron tip, it changes by a factor of up to 20, depending on the magnetic orientation of the Mn atom

  18. Antiferromagnetic MnN layer on the MnGa(001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@cnyn.unam.mx; Takeuchi, Noboru

    2016-12-30

    Highlights: • A ferromagnetic Gallium terminated surface is stable before N incorporation. • After N incorporation, an antiferromagnetic MnN layer becomes stable in a wide range of chemical potential. • Spin density distribution shows an antiferromagnetic/ferromagnetic (MnN/MnGa) arrangement at the surface. - Abstract: Spin polarized first principles total energy calculations have been applied to study the stability and magnetic properties of the MnGa(001) surface and the formation of a topmost MnN layer with the deposit of nitrogen. Before nitrogen adsorption, surface formation energies show a stable gallium terminated ferromagnetic surface. After incorporation of nitrogen atoms, the antiferromagnetic manganese terminated surface becomes stable due to the formation of a MnN layer (Mn-N bonding at the surface). Spin density distribution shows a ferromagnetic/antiferromagnetic arrangement in the first surface layers. This thermodynamically stable structure may be exploited to growth MnGa/MnN magnetic heterostructures as well as to look for exchange biased systems.

  19. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    5Hassan II Academy of Science and Technology, Rabat, Morocco ... Abstract. The self-consistent ab-initio calculations, based on density functional theory approach and using the full ... The exchange interactions between the magnetic atoms Mn–Mn in MnB2 are ... involved, and on the local environment of the transition-.

  20. Metal-semiconductor transition at a comparable resistivity level and positive magnetoresistance in Mn3Mn1-x Pd x N thin films

    Science.gov (United States)

    Xu, T.; Ji, G. P.; Cao, Z. X.; Ji, A. L.

    2018-02-01

    Thin films of antiperovskite Mn3Mn1-x Pd x N with x up to 0.36 were grown by reactive magnetron co-sputtering method. All the deposits exhibit a [1 0 0] preferential orientation, with the lattice constant slightly enlarged in samples with ever more Pd atoms partially substituting the MnI atoms in Mn3MnN matrix. The replacement of MnI atoms in antiperovskite structure by Pd atoms, besides reducing the saturation magnetization, also invokes a metal-semiconductor transition which occurs remarkably at a comparable resistivity level. Moreover, a positive magnetoresistance was observed in samples of a high Pd content. These tunable electrical and magnetic properties of ternary antiperovskite compounds might promise some ingenious applications in electronic industry.

  1. Rietveld analysis, dielectric and impedance behaviour of Mn /Fe ion ...

    Indian Academy of Sciences (India)

    Figure 1 compares X-ray diffraction patterns of pow- ders calcined at temperature .... ground, absorption coefficient, atomic positions, two theta zero error, thermal ... attributed to segregation of Mn and Fe at grain boundaries. (Dai et al 1995).

  2. Multireversible redox processes in pentanuclear bis(triple-helical) manganese complexes featuring an oxo-centered triangular {Mn(II)2Mn(III)(μ3-O)}5+ or {Mn(II)Mn(III)2(μ3-O)}6+ core wrapped by two {Mn(II)2(bpp)3}-.

    Science.gov (United States)

    Romain, Sophie; Rich, Jordi; Sens, Cristina; Stoll, Thibaut; Benet-Buchholz, Jordi; Llobet, Antoni; Rodriguez, Montserrat; Romero, Isabel; Clérac, Rodolphe; Mathonière, Corine; Duboc, Carole; Deronzier, Alain; Collomb, Marie-Noëlle

    2011-09-05

    A new pentanuclear bis(triple-helical) manganese complex has been isolated and characterized by X-ray diffraction in two oxidation states: [{Mn(II)(μ-bpp)(3)}(2)Mn(II)(2)Mn(III)(μ-O)](3+) (1(3+)) and [{Mn(II)(μ-bpp)(3)}(2)Mn(II)Mn(III)(2)(μ-O)](4+) (1(4+)). The structure consists of a central {Mn(3)(μ(3)-O)} core of Mn(II)(2)Mn(III) (1(3+)) or Mn(II)Mn(III)(2) ions (1(4+)) which is connected to two apical Mn(II) ions through six bpp(-) ligands. Both cations have a triple-stranded helicate configuration, and a pair of enantiomers is present in each crystal. The redox properties of 1(3+) have been investigated in CH(3)CN. A series of five distinct and reversible one-electron waves is observed in the -1.0 and +1.50 V potential range, assigned to the Mn(II)(4)Mn(III)/Mn(II)(5), Mn(II)(3)Mn(III)(2)/Mn(II)(4)Mn(III), Mn(II)(2)Mn(III)(3)/Mn(II)(3)Mn(III)(2), Mn(II)Mn(III)(4)/Mn(II)(2)Mn(III)(3), and Mn(III)(5)/Mn(II)Mn(III)(4) redox couples. The two first oxidation processes leading to Mn(II)(3)Mn(III)(2) (1(4+)) and Mn(II)(2)Mn(III)(3) (1(5+)) are related to the oxidation of the Mn(II) ions of the central core and the two higher oxidation waves, close in potential, are thus assigned to the oxidation of the two apical Mn(II) ions. The 1(4+) and 1(5+) oxidized species and the reduced Mn(4)(II) (1(2+)) species are quantitatively generated by bulk electrolyses demonstrating the high stability of the pentanuclear structure in four oxidation states (1(2+) to 1(5+)). The spectroscopic characteristics (X-band electron paramagnetic resonance, EPR, and UV-visible) of these species are also described as well as the magnetic properties of 1(3+) and 1(4+) in solid state. The powder X- and Q-band EPR signature of 1(3+) corresponds to an S = 5/2 spin state characterized by a small zero-field splitting parameter (|D| = 0.071 cm(-1)) attributed to the two apical Mn(II) ions. At 40 K, the magnetic behavior is consistent for 1(3+) with two apical S = 5/2 {Mn(II)(bpp)(3)}(-) and one S

  3. Structure and properties of Mn4Cl9: An antiferromagnetic binary hyperhalogen

    Science.gov (United States)

    Li, Yawei; Zhang, Shunhong; Wang, Qian; Jena, Puru

    2013-02-01

    Calculations based on density functional theory show that the structure of Mn4Cl9 anion is that of a Mn atom at the core surrounded by three MnCl3 moieties. Since Mn is predominantly divalent and MnCl3 is known to be a superhalogen with a vertical detachment energy (VDE) of 5.27 eV, Mn4Cl9 can be viewed as a hyperhalogen with the formula unit Mn(MnCl3)3. Indeed, the calculated VDE of Mn4Cl9 anion, namely 6.76 eV, is larger than that of MnCl3 anion. More importantly, unlike previously discovered hyperhalogens, Mn4Cl9 is the first such hyperhalogen species composed of only two constituent atoms. We further show that Mn4Cl9 can be used as a ligand to design molecules with even higher VDEs. For example, Li[Mn(MnCl3)3]2 anion has a VDE of 7.26 eV. These negatively charged clusters are antiferromagnetic with most of the magnetic moments localized at the Mn sites. Our studies show new pathways for creating binary hyperhalogens.

  4. Formation of Mn3O4(001) on MnO(001): Surface and interface structural stability

    International Nuclear Information System (INIS)

    Bayer, Veronika; Podloucky, Raimund; Franchini, Cesare; Allegretti, Francesco; Xu, Bo; Parteder, Georg; Ramsey, Michael G.; Surnev, Svetlozar; Netzer, Falko P.

    2007-01-01

    X-ray absorption and photoemission spectroscopies, high-resolution electron energy loss spectroscopy, spot profile analysis low energy electron diffraction, and density functional theory calculations are employed to study the growth of (001) oriented Mn 3 O 4 surfaces on a Pd(100)-supported MnO(001) substrate, with the Hausmannite planar lattice constants aligned along the [110] direction of the underlying MnO(001) support. We show that despite the rather large lattice mismatch, abrupt interfaces may exist between rocksalt MnO and Hausmannite. We argue that this process is facilitated by the relatively low computed strain energy and we propose realistic models for the interface. An atop site registry between the Mn(O) atoms of the oxygen rich Mn 3 O 4 termination and the MnO(001) O(Mn) atoms underneath is found to be the energetically most favorable configuration. The significant planar expansion is accompanied by a large compression of the Mn 3 O 4 vertical lattice constant, yielding structural distortion of the O-Mn-O octahedral axis. Spot profile analysis low energy electron diffraction experiments show that the conversion reaction proceeds easily in both directions, thus indicating the reversible redox character of the transition

  5. Redetermination of eveite, Mn2AsO4(OH, based on single-crystal X-ray diffraction data

    Directory of Open Access Journals (Sweden)

    Yongbo W. Yang

    2011-12-01

    Full Text Available The crystal structure of eveite, ideally Mn2(AsO4(OH [dimanganese(II arsenate(V hydroxide], was refined from a single crystal selected from a co-type sample from Långban, Filipstad, Varmland, Sweden. Eveite, dimorphic with sarkinite, is structurally analogous with the important rock-forming mineral andalusite, Al2OSiO4, and belongs to the libethenite group. Its structure consists of chains of edge-sharing distorted [MnO4(OH2] octahedra (..2 symmetry extending parallel to [001]. These chains are cross-linked by isolated AsO4 tetrahedra (..m symmetry through corner-sharing, forming channels in which dimers of edge-sharing [MnO4(OH] trigonal bipyramids (..m symmetry are located. In contrast to the previous refinement from Weissenberg photographic data [Moore & Smyth (1968. Am. Mineral. 53, 1841–1845], all non-H atoms were refined with anisotropic displacement parameters and the H atom was located. The distance of the donor and acceptor O atoms involved in hydrogen bonding is in agreement with Raman spectroscopic data. Examination of the Raman spectra for arsenate minerals in the libethenite group reveals that the position of the peak originating from the O—H stretching vibration shifts to lower wavenumbers from eveite, to adamite, zincolivenite, and olivenite.

  6. Identification of Mn(II)-oxidizing bacteria from a low-pH contaminated former uranium mine.

    Science.gov (United States)

    Akob, Denise M; Bohu, Tsing; Beyer, Andrea; Schäffner, Franziska; Händel, Matthias; Johnson, Carol A; Merten, Dirk; Büchel, Georg; Totsche, Kai Uwe; Küsel, Kirsten

    2014-08-01

    Biological Mn oxidation is responsible for producing highly reactive and abundant Mn oxide phases in the environment that can mitigate metal contamination. However, little is known about Mn oxidation in low-pH environments, where metal contamination often is a problem as the result of mining activities. We isolated two Mn(II)-oxidizing bacteria (MOB) at pH 5.5 (Duganella isolate AB_14 and Albidiferax isolate TB-2) and nine strains at pH 7 from a former uranium mining site. Isolate TB-2 may contribute to Mn oxidation in the acidic Mn-rich subsoil, as a closely related clone represented 16% of the total community. All isolates oxidized Mn over a small pH range, and isolates from low-pH samples only oxidized Mn below pH 6. Two strains with different pH optima differed in their Fe requirements for Mn oxidation, suggesting that Mn oxidation by the strain found at neutral pH was linked to Fe oxidation. Isolates tolerated Ni, Cu, and Cd and produced Mn oxides with similarities to todorokite and birnessite, with the latter being present in subsurface layers where metal enrichment was associated with Mn oxides. This demonstrates that MOB can be involved in the formation of biogenic Mn oxides in both moderately acidic and neutral pH environments. Copyright © 2014, American Society for Microbiology. All Rights Reserved.

  7. Identification of Mn(II)-oxidizing bacteria from a low-pH contaminated former uranium mine

    Science.gov (United States)

    Akob, Denise M.; Bohu, Tsing; Beyer, Andrea; Schäffner, Franziska; Händel, Matthias; Johnson, Carol A.; Merten, Dirk; Büchel, Georg; Totsche, Kai Uwe; Küsel, Kirsten

    2014-01-01

    Biological Mn oxidation is responsible for producing highly reactive and abundant Mn oxide phases in the environment that can mitigate metal contamination. However, little is known about Mn oxidation in low-pH environments, where metal contamination often is a problem as the result of mining activities. We isolated two Mn(II)-oxidizing bacteria (MOB) at pH 5.5 (Duganella isolate AB_14 and Albidiferax isolate TB-2) and nine strains at pH 7 from a former uranium mining site. Isolate TB-2 may contribute to Mn oxidation in the acidic Mn-rich subsoil, as a closely related clone represented 16% of the total community. All isolates oxidized Mn over a small pH range, and isolates from low-pH samples only oxidized Mn below pH 6. Two strains with different pH optima differed in their Fe requirements for Mn oxidation, suggesting that Mn oxidation by the strain found at neutral pH was linked to Fe oxidation. Isolates tolerated Ni, Cu, and Cd and produced Mn oxides with similarities to todorokite and birnessite, with the latter being present in subsurface layers where metal enrichment was associated with Mn oxides. This demonstrates that MOB can be involved in the formation of biogenic Mn oxides in both moderately acidic and neutral pH environments.

  8. Anomalous thermal expansion in YMn2, Y6Mn23 and YMn12

    International Nuclear Information System (INIS)

    Gratz, E.; Gurjazkas, D.; Mueller, H.; Kottar, A.

    1997-01-01

    The thermal expansion coefficient α(T) of YMn 2 , Y 6 Mn 23 and YMn 12 is presented in the temperature range 4.2-1000 K together with α(T) of YCo 2 and YNi 2 . The strong variation of α(T) of the Y-Mn compounds in their paramagnetic state is discussed under the assumption that there exist Mn atoms with different electronic configurations and therefore with different atomic volumes. Changes of the concentration of these different Mn atoms with temperature reveal this anomalous thermal expansion. (orig.)

  9. A Comparison of Two Yeast MnSODs: Mitochondrial Saccharomyces cerevisiae versus Cytosolic Candida albicans

    International Nuclear Information System (INIS)

    Sheng, Y.; Cabelli, D.; Stich, T.A.; Barnese, K.; Gralla, E.B.; Cascio, D.; Britt, R.D.; Valentine, J.S.

    2011-01-01

    Human MnSOD is significantly more product-inhibited than bacterial MnSODs at high concentrations of superoxide (O 2 - ). This behavior limits the amount of H 2 O 2 produced at high [O 2 - ]; its desirability can be explained by the multiple roles of H 2 O 2 in mammalian cells, particularly its role in signaling. To investigate the mechanism of product inhibition in MnSOD, two yeast MnSODs, one from Saccharomyces cerevisiae mitochondria (ScMnSOD) and the other from Candida albicans cytosol (CaMnSODc), were isolated and characterized. ScMnSOD and CaMnSODc are similar in catalytic kinetics, spectroscopy, and redox chemistry, and they both rest predominantly in the reduced state (unlike most other MnSODs). At high [O 2 - ], the dismutation efficiencies of the yeast MnSODs surpass those of human and bacterial MnSODs, due to very low level of product inhibition. Optical and parallel-mode electron paramagnetic resonance (EPR) spectra suggest the presence of two Mn 3+ species in yeast Mn 3+ SODs, including the well-characterized 5-coordinate Mn 3+ species and a 6-coordinate L-Mn 3+ species with hydroxide as the putative sixth ligand (L). The first and second coordination spheres of ScMnSOD are more similar to bacterial than to human MnSOD. Gln154, an H-bond donor to the Mn-coordinated solvent molecule, is slightly further away from Mn in yeast MnSODs, which may result in their unusual resting state. Mechanistically, the high efficiency of yeast MnSODs could be ascribed to putative translocation of an outer-sphere solvent molecule, which could destabilize the inhibited complex and enhance proton transfer from protein to peroxide. Our studies on yeast MnSODs indicate the unique nature of human MnSOD in that it predominantly undergoes the inhibited pathway at high [O 2 - ].

  10. Analysis of the local structure of AlN:Mn using X-ray absorption fine structure measurements

    Energy Technology Data Exchange (ETDEWEB)

    Miyajima, Takao [Materials Laboratories, Sony Corporation, 4-14-1 Asahi-cho, Atsugi-shi, Kanagawa 243-0014 (Japan); Kudo, Yoshihiro [Materials Analysis Lab., Sony Corporation, 4-18-1 Okada, Atsugi-shi, Kanagawa 243-0021 (Japan); Uruga, Tomoya [Japan Synchrotron Radiation Institute, 1-1-1 Kouto, Mikazuki-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hara, Kazuhiko [Research Inst. of Electronics, Shizuoka Univ., 3-5-1 Johoku, Hamamatsu, Shizuoka 432-8011 (Japan)

    2006-06-15

    The local structure around the Mn atoms in MOCVD-grown AlN:Mn films which show Mn-related red-orange photoluminescence with a 600nm-peak at room temperature was investigated using the X-ray absorption fine structure (XAFS) measurements. We found that Mn atoms occupy Al lattice sites in the AlN film and that the Mn ions have a charge between +2 and +3. From these results, we think that the red-orange luminescence is caused by the transition of d-electrons in the Mn ions. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  11. Ionic Strength-Controlled Mn (Hydr)oxide Nanoparticle Nucleation on Quartz: Effect of Aqueous Mn(OH)2.

    Science.gov (United States)

    Jung, Haesung; Jun, Young-Shin

    2016-01-05

    The early formation of manganese (hydr)oxide nanoparticles at mineral-water interfaces is crucial in understanding how Mn oxides control the fate and transport of heavy metals and the cycling of nutrients. Using atomic force microscopy, we investigated the heterogeneous nucleation and growth of Mn (hydr)oxide under varied ionic strengths (IS; 1-100 mM NaNO3). Experimental conditions (i.e., 0.1 mM Mn(2+) (aq) concentration and pH 10.1) were chosen to be relevant to Mn remediation sites. We found that IS controls Mn(OH)2 (aq) formation, and that the controlled Mn(OH)2 (aq) formation can affect the system's saturation and subsequent Mn(OH)2 (s) and further Mn3O4 (s) nanoparticle formation. In 100 mM IS system, nucleated Mn (hydr)oxide particles had more coverage on the quartz substrate than those in 1 mM and 10 mM IS systems. This high IS also resulted in low supersaturation ratio and thus favor heterogeneous nucleation, having better structural matching between nucleating Mn (hydr)oxides and quartz. The unique information obtained in this work improves our understanding of Mn (hydr)oxide formation in natural as well as engineered aqueous environments, such as groundwater contaminated by natural leachate and acid mine drainage remediation.

  12. Muonic atoms with vacant electron shells

    International Nuclear Information System (INIS)

    Bacher, R.; Gotta, D.; Simons, L.M.; Missimer, J.; Mukhopadhyay, N.C.

    1985-01-01

    We show that the cascade in muonic atoms with Z<20 ejects sufficient atomic electrons to ionize an isolated muonic atom completely. In gases, the rates with which electrons refill the atomic shell can be accurately deduced from measured and calculated electron transfer cross sections. Thus, we can conclude that completely ionized muonic atoms can be prepared in gases, and that they remain isolated for long enough times at attainable pressures to facilitate studies of fundamental interactions in muonic atoms

  13. Characterization of Mn-resistant endophytic bacteria from Mn-hyperaccumulator Phytolacca americana and their impact on Mn accumulation of hybrid penisetum.

    Science.gov (United States)

    Zhang, Wen-Hui; Chen, Wei; He, Lin-Yan; Wang, Qi; Sheng, Xia-Fang

    2015-10-01

    Three hundred Mn-resistant endophytic bacteria were isolated from the Mn-hyperaccumulator, Phytolacca americana, grown at different levels of Mn (0, 1, and 10mM) stress. Under no Mn stress, 90%, 92%, and 11% of the bacteria produced indole acetic acid (IAA), siderophore, and 1-aminocyclopropane-1-carboxylate (ACC) deaminase, respectively. Under Mn stress, 68-94%, 91-92%, and 21-81% of the bacteria produced IAA, siderophore, and ACC deaminase, respectively. Greater percentages of ACC deaminase-producing bacteria were found in the Mn-treated P. americana. Furthermore, the ratios of IAA- and siderophore-producing bacteria were significantly higher in the Mn treated plant leaves, while the ratio of ACC deaminase-producing bacteria was significantly higher in the Mn treated-roots. Based on 16S rRNA gene sequence analysis, Mn-resistant bacteria were affiliated with 10 genera. In experiments involving hybrid penisetum grown in soils treated with 0 and 1000mgkg(-1) of Mn, inoculation with strain 1Y31 was found to increase the root (ranging from 6.4% to 18.3%) and above-ground tissue (ranging from 19.3% to 70.2%) mass and total Mn uptake of above-ground tissues (64%) compared to the control. Furthermore, inoculation with strain 1Y31 was found to increase the ratio of IAA-producing bacteria in the rhizosphere and bulk soils of hybrid penisetum grown in Mn-added soils. The results showed the effect of Mn stress on the ratio of the plant growth-promoting factor-producing endophytic bacteria of P. americana and highlighted the potential of endophytic bacterium as an inoculum for enhanced phytoremediation of Mn-polluted soils by hybrid penisetum plants. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. Magnetic ordering of GdMn2

    International Nuclear Information System (INIS)

    Ouladdiaf, B.; Ritter, C.; Ballou, R.; Deportes, J.

    1999-01-01

    Complete text of publication follows. GdMn 2 crystallizes in the C15 cubic Laves phase structure. Within this structure Mn atoms lie at the vertices of regular tetrahedra stacked in the diamond arrangement connected by sharing vertices, leading to a strong geometric frustration. An antiferromagnetic magnetic order sets in below T N ∼ 105 K. It gives rise to a large magnetovolume effect (ΔV/V ∼ 1%). Thermal expansion data show two anomalies at 105 K and 35 K. The second anomaly was often interpreted as the ferromagnetic ordering of Gd sublattice. Moessbauer data indicate however, that Gd sublattice orders at T N ∼ 105 K as the Mn moments. Elastic neutron scattering measurements were performed using short wavelength neutron beam (λ = 0.5 A) on D9 at ILL. No magnetic contribution to the nuclear peaks was found excluding thereby any K = [0 0 0] component. However antiferromagnetic peaks indexed by a propagation vector [2/3 2/3 0] were observed leading to a non collinear magnetic arrangement of both Mn and Gd sublattices. The results are discussed by invoking the geometric frustration associated with the Mn atomic packing and the singlet state of the Gd ions. (author)

  15. Investigation of Y6Mn23 and YMn12 intermetallic alloys under high hydrogen pressure

    Science.gov (United States)

    Filipek, S. M.; Sato, R.; Kuriyama, N.; Tanaka, H.; Takeichi, N.

    2010-03-01

    Among three intermetallic compounds existing in Y-Mn system the YMn2 and Y6Mn23 can easily form interstitial hydrides while for YMn12 existence of hydride has never been reported. At moderate hydrogen pressure YMn2 and Y6Mn23 transform into YMn2H4.5 and Y6Mn23H25 respectively. At high hydrogen pressure the YMn2 (C15 or C14 parent structure) forms a unique YMn2H6 (s.g. Fm3m) complex hydride of fluorite structure in which one Mn atom Mn(1) and Y randomly occupy the 8c sites while second manganese (Mn2) in position 4a forms complex anion with 6 hydrogen atoms located in positions 24e. Formation of YMn2H6 independently of the structure of parent phase (C14 or C15) as well as occupation of the same site (8c) by Y and Mn(1) atoms suggested that also Y6Mn23 and YMn12 could transform into YMn2H6 - type hydride in which suitable number of Y atoms will be substituted by Mn(1) in the 8c positions. This assumption was confirmed by exposing R6Mn23 and RMn12 to 1 GPa of hydrogen pressure at 1000C. Formation of (RxMn2-x)MnH6 (where x = 18/29 or 3/13 for R6Mn23 and RMn12 hydrides respectively) was confirmed by XRD. Hydrogen concentration in both R6Mn23 and RMn12 based hydrides reached H/Me = 2 thus value two times higher than in R6Mn23H25.

  16. Investigation of Y6Mn23 and YMn12 intermetallic alloys under high hydrogen pressure

    International Nuclear Information System (INIS)

    Filipek, S M; Sato, R; Kuriyama, N; Tanaka, H; Takeichi, N

    2010-01-01

    Among three intermetallic compounds existing in Y-Mn system the YMn 2 and Y 6 Mn 23 can easily form interstitial hydrides while for YMn 12 existence of hydride has never been reported. At moderate hydrogen pressure YMn 2 and Y 6 Mn 23 transform into YMn 2 H 4.5 and Y 6 Mn 23 H 25 respectively. At high hydrogen pressure the YMn 2 (C15 or C14 parent structure) forms a unique YMn 2 H 6 (s.g. Fm3m) complex hydride of fluorite structure in which one Mn atom Mn(1) and Y randomly occupy the 8c sites while second manganese (Mn2) in position 4a forms complex anion with 6 hydrogen atoms located in positions 24e. Formation of YMn 2 H 6 independently of the structure of parent phase (C14 or C15) as well as occupation of the same site (8c) by Y and Mn(1) atoms suggested that also Y 6 Mn 23 and YMn 12 could transform into YMn 2 H 6 - type hydride in which suitable number of Y atoms will be substituted by Mn(1) in the 8c positions. This assumption was confirmed by exposing R 6 Mn 23 and RMn 12 to 1 GPa of hydrogen pressure at 100 0 C. Formation of (R x Mn 2-x )MnH 6 (where x = 18/29 or 3/13 for R 6 Mn 23 and RMn 12 hydrides respectively) was confirmed by XRD. Hydrogen concentration in both R 6 Mn 23 and RMn 12 based hydrides reached H/Me = 2 thus value two times higher than in R 6 Mn 23 H 25 .

  17. Synthesis and characterization of new fluoride-containing manganese vanadates A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}VO{sub 4}F

    Energy Technology Data Exchange (ETDEWEB)

    Sanjeewa, Liurukara D. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States); McGuire, Michael A. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Smith Pellizzeri, Tiffany M.; McMillen, Colin D. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States); Ovidiu Garlea, V. [Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Willett, Daniel; Chumanov, George [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States); Kolis, Joseph W., E-mail: kjoseph@clemson.edu [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States)

    2016-09-15

    Large single crystals of A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}VO{sub 4}F were grown using a high-temperature (~600 °C) hydrothermal technique. Single crystal X-ray diffraction and powder X-ray diffraction were utilized to characterize the structures, which both possess MnO{sub 4}F{sub 2} building blocks. The A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} series crystallizes as a new structure type in space group Pbcn (No. 60), Z=4 (Rb{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}: a=7.4389(17) Å, b=11.574(3) Å, c=10.914(2) Å; Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}: a=7.5615(15) Å, b=11.745(2) Å, c=11.127(2) Å). The structure is composed of zigzag chains of edge-sharing MnO{sub 4}F{sub 2} units running along the a-axis, and interconnected through V{sub 2}O{sub 7} pyrovanadate groups. Temperature dependent magnetic susceptibility measurements on this interesting one-dimensional structural feature based on Mn{sup 2+} indicated that Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} is antiferromagnetic with a Neél temperature, T{sub N}=~3 K and a Weiss constant, θ, of −11.7(1) K. Raman and infrared spectra were also analyzed to identify the fundamental V–O vibrational modes in Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}. Mn{sub 2}(VO{sub 4})F crystalizes in the monoclinic space group of C2/c (no. 15), Z=8 with unit cell parameters of a=13.559(2) Å, b=6.8036(7) Å, c=10.1408(13) Å and β=116.16(3)°. The structure is associated with those of triplite and wagnerite. Dynamic fluorine disorder gives rise to complex alternating chains of five-and six-coordinate Mn{sup 2+}. These interpenetrating chains are additionally connected through isolated VO{sub 4} tetrahedra to form the condensed structure. - Graphical abstract: New vanadate fluorides A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}(VO{sub 4})F have been synthesized hydrothermally. Upon cooling, the one-dimensional Mn(II) substructure results in antiferromagnetic

  18. Mn L2,3-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li2MnO3

    International Nuclear Information System (INIS)

    Kubobuchi, Kei; Mogi, Masato; Imai, Hideto; Ikeno, Hidekazu; Tanaka, Isao; Mizoguchi, Teruyasu

    2014-01-01

    The redox reaction of Mn in Li 2 MnO 3 was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L 2,3 X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L 2,3 XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn 4+ to Mn 5+ but can be explained well by the changes of local atomic structures around Mn 4+ due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li 2 MnO 3

  19. Magnetic phase change in Mn-doped ZnSnAs2 thin films depending on Mn concentration

    Science.gov (United States)

    Uchitomi, Naotaka; Hidaka, Shiro; Saito, Shin; Asubar, Joel T.; Toyota, Hideyuki

    2018-04-01

    The relationship between Mn concentration and Curie temperature (TC) is studied for Mn-doped ZnSnAs2 ferromagnetic semiconductors, epitaxially grown on InP substrates by molecular beam epitaxy. In the ferromagnetic phase, Mn distributions in a (Zn,Mn,Sn)As2 thin film with 7.2 cation percent (cat. %) Mn are investigated using three-dimensional atom probe tomography. The results indicate an inhomogeneous distribution which spreads to a relatively high Mn concentration of 9.0 at. % (at. %). In the paramagnetic phase, it is found that the paramagnetic to ferromagnetic transition takes place sharply with a TC of 334 K when the Mn doping concentration increases to about 4 cat. % Mn, which corresponds to a magnetic percolation threshold for ferromagnetism in (Zn,Mn,Sn)As2. An effective Curie temperature ⟨TC⟩ is considered to bridge the Curie temperatures obtained experimentally to those calculated theoretically in inhomogeneous magnetic semiconductors. The behavior of magnetism in Mn-doped ZnSnAs2 can be explained by three different phases within the present framework.

  20. Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of Mn K-edge XANES data

    International Nuclear Information System (INIS)

    Monesi, C.; Meneghini, C.; Bardelli, F.; Benfatto, M.; Mobilio, S.; Manju, U.; Sarma, D.D.

    2005-01-01

    Hole-doped perovskites such as La 1-x Ca x MnO 3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K-edge XANES of LaMnO 3 and CaMnO 3 compounds; they are the end compounds of the doped manganite series La x Ca 1-x MnO 3 . The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K-edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds

  1. Synthesis and magnetic structure of the YbMn{sub 2}Sb{sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation)]. E-mail: morozkin@general.chem.msu.ru; Isnard, O. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Henry, P. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Granovsky, S. [Physics Department, Moscow State University, GSP-2, 119899 Moscow (Russian Federation); Nirmala, R. [Indian Institute of Science, Bangalore (India); Manfrinetti, P. [Dipartimento di Chimica, Universita di Genova, Via Dodecaneso 31, 16146 Genova (Italy)

    2006-08-31

    A neutron diffraction investigation has been carried out on the trigonal La{sub 2}O{sub 3}-type (hP5, space group P3-bar ml, No. 164; also CaAl{sub 2}Si{sub 2}-type) YbMn{sub 2}Sb{sub 2} intermetallic. A two-step synthesis route has been tried in this work, and successfully utilised to prepare single phase samples of this compound. This study shows that YbMn{sub 2}Sb{sub 2} presents antiferromagnetic ordering below 120K. The magnetic structure of this intermetallic consists of antiferromagnetically coupled magnetic moments of the manganese atoms, in the Mn1 (1/3, 2/3, Z{sub Mn}) and Mn2 (2/3, 1/3, 1-Z{sub Mn}) sites; the direction of magnetic moments of manganese atoms forming a {phi} and a {theta} angle, respectively with the X- and the Z-axis. At 4K the magnetic moment of the Mn1 atom is {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=62(4){sup o}, whilst the Mn2 atom has a magnetic moment {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=242(4){sup o}. On the other hand, in this compound no local moment was detected on the Yb site.

  2. Correlation between atomic structure and magnetic properties of La0.7Ca0.3MnO3 thin films grown on SrTiO3 (1 0 0)

    International Nuclear Information System (INIS)

    Rubio-Zuazo, J.; Andres, A. de; Taboada, S.; Prieto, C.; Martinez, J.L.; Castro, G.R.

    2005-01-01

    The crystallographic structure of La 0.7 Ca 0.3 MnO 3 (LCMO) ultra-thin films grown on SrTiO 3 (0 0 1) has been investigated by surface X-ray diffraction (SXD) and the correlation between their transport and magnetic properties and crystallographic structure is discussed. LCMO thin films in a thickness range between 2.4 and 27 nm were grown by DC-sputtering on SrTiO 3 (0 0 1). We distinguish two different crystallographic structures associated to the 2.4 and 27 nm thin films, respectively. The 27 nm film structure corresponds to a tetragonal perovskite (space group Pbnm), as has been reported for bulk LCMO. For the 2.4 nm film the La/Ca ions are located at the regular position of an ideal perovskite and the MnO 6 octahedrons are aligned along the c-axis. The MnO 2 stacking layer (basal plane) is distorted and coplanar to the a-b crystallographic axis with an anti-correlation between octahedron layers. This observed distortion is not compatible with the Pbnm space group. The new phase, which cannot be excluded to coexist at the interface of thicker films, can be described, as an example, through an I4/mcm or Pbcn space group. Based on the observed structure, plausible models to explain their transport and magnetic behaviour are proposed. For the 2.4 nm film, an octahedron in-plane (basal plane) distortion induced by the substrate is observed. Thicker films behave structurally and magnetically as bulk-like materials

  3. The effect of Ga vacancies on the defect and magnetic properties of Mn-doped GaN

    International Nuclear Information System (INIS)

    Kang, Joongoo; Chang, K. J.

    2007-01-01

    We perform first-principles theoretical calculations to investigate the effect of the presence of Ga vacancy on the defect and magnetic properties of Mn-doped GaN. When a Ga vacancy (V Ga ) is introduced to the Mn ions occupying the Ga lattice sites, a charge transfer occurs from the Mn d band to the acceptor levels of V Ga , and strong Mn-N bonds are formed between the Mn ion and the N atoms in the neighborhood of V Ga . The charge transfer and chemical bonding effects significantly affect the defect and magnetic properties of Mn-doped GaN. In a Mn-V Ga complex, which consists of a Ga vacancy and one Mn ion, the dangling bond orbital of the N atom involved in the Mn-N bond is electrically deactivated, and the remaining dangling bond orbitals of V Ga lead to the shallowness of the defect level. When a Ga vacancy forms a complex with two Mn ions located at a distance of about 6 A, which corresponds to the percolation length in determining the Curie temperature in diluted Mn-doped GaN, the Mn d band is broadened and the density of states at the Fermi level is reduced due to two strong Mn-N bonds. Although the broadening and depopulation of the Mn d band weaken the ferromagnetic stability between the Mn ions, the ferromagnetism is still maintained because of the lack of antiferromagnetic superexchange interactions at the percolation length

  4. Effects of hydrogen on Mn-doped GaN: A first principles calculation

    International Nuclear Information System (INIS)

    Wu, M.S.; Xu, B.; Liu, G.; Lei, X.L.; Ouyang, C.Y.

    2013-01-01

    First-principles calculations based on spin density functional theory are performed to study the effects of H on the structural, electronic and magnetic properties of the Mn-doped GaN dilute magnetic semiconductors. Our results show that the interstitial H atom prefers to bond with N atom rather than Mn atom, which means that H favors to form the N–H complex rather than Mn–H complex in the Mn-doped GaN. After introducing one H atom in the system, the total magnetic moment of the Mn-doped GaN increases by 25%, from 4.0μ B to 5.0μ B . The physics mechanism of the increase of magnetic moment after hydrogenation in Mn-doped GaN is discussed

  5. The effect of disorder on the electronic and magnetic properties of Mn2CoAl/GaAs heterostructures

    International Nuclear Information System (INIS)

    Feng, Yu; Tian, Chun-lin; Yuan, Hong-kuan; Kuang, An-long; Chen, Hong

    2015-01-01

    We study the effect of disorder, including swap and antisite, on the electronic and magnetic properties of heterostructures by using extensive first-principles calculations within density functional theory. Thirteen kinds of swap disorders and sixteen kinds of antisite disorders are proposed and studied comprehensively. Our calculation reveals that disorders at the interface have low formation energies, indicating that disorders are most likely to appear at the interface instead of the deep layer. Among all kinds of disorders, Mn 1 (Al) (where the interface Mn is occupied by an Al atom) and Mn 1 (As) (where the interface Mn is occupied by an As atom from a GaAs slab) antisite disorders possess the lowest formation energies. This shows that the interface Mn has a higher probability of being replaced by an Al atom, and that an As atom from a GaAs slab easily diffuses into a Mn 2 CoAl slab and occupies the position of the interface Mn. Moreover, further study on the interface electronic structure reveals that interface spin polarization suffers dramatic reduction due to Mn 1 (Al) and Mn 1 (As) antisite disorders. It can be deduced that the interface state, together with Mn 1 (Al) and Mn 1 (As) antisite disorders, may be the main causes of the low TMR ratio of Mn 2 CoAl/GaAs heterostructures. (paper)

  6. Search for supersymmetry in final states with jets, missing transverse momentum and one isolated lepton in s=<mn>7mn>TeV pp collisions using <mn>1mn>fb-<mn>1mn> of ATLAS data

    Energy Technology Data Exchange (ETDEWEB)

    Aad, G.; Abbott, B.; Abdallah, J.; Abdelalim, A. A.; Abdesselam, A.; Abdinov, O.; Abi, B.; Abolins, M.; Abramowicz, H.; Abreu, H.; Acerbi, E.; Acharya, B. S.; Adams, D. L.; Addy, T. N.; Adelman, J.; Aderholz, M.; Adomeit, S.; Adragna, P.; Adye, T.; Aefsky, S.; Aguilar-Saavedra, J. A.; Aharrouche, M.; Ahlen, S. P.; Ahles, F.; Ahmad, A.; Ahsan, M.; Aielli, G.; Akdogan, T.; Åkesson, T. P. A.; Akimoto, G.; Akimov, A. V.; Akiyama, A.; Alam, M. S.; Alam, M. A.; Albert, J.; Albrand, S.; Aleksa, M.; Aleksandrov, I. N.; Alessandria, F.; Alexa, C.; Alexander, G.; Alexandre, G.; Alexopoulos, T.; Alhroob, M.; Aliev, M.; Alimonti, G.; Alison, J.; Aliyev, M.; Allport, P. P.; Allwood-Spiers, S. E.; Almond, J.; Aloisio, A.; Alon, R.; Alonso, A.; Alviggi, M. G.; Amako, K.; Amaral, P.; Amelung, C.; Ammosov, V. V.; Amorim, A.; Amorós, G.; Amram, N.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, G.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Andrieux, M-L.; Anduaga, X. S.; Angerami, A.; Anghinolfi, F.; Anjos, N.; Annovi, A.; Antonaki, A.; Antonelli, M.; Antonov, A.; Antos, J.; Anulli, F.; Aoun, S.; Aperio Bella, L.; Apolle, R.; Arabidze, G.; Aracena, I.; Arai, Y.; Arce, A. T. H.; Archambault, J. P.; Arfaoui, S.; Arguin, J-F.; Arik, E.; Arik, M.; Armbruster, A. J.; Arnaez, O.; Arnault, C.; Artamonov, A.; Artoni, G.; Arutinov, D.; Asai, S.; Asfandiyarov, R.; Ask, S.; Åsman, B.; Asquith, L.; Assamagan, K.; Astbury, A.; Astvatsatourov, A.; Atoian, G.; Aubert, B.; Auge, E.; Augsten, K.; Aurousseau, M.; Austin, N.; Avolio, G.; Avramidou, R.; Axen, D.; Ay, C.; Azuelos, G.; Azuma, Y.; Baak, M. A.; Baccaglioni, G.; Bacci, C.; Bach, A. M.; Bachacou, H.; Bachas, K.; Bachy, G.; Backes, M.; Backhaus, M.; Badescu, E.; Bagnaia, P.; Bahinipati, S.; Bai, Y.; Bailey, D. C.; Bain, T.; Baines, J. T.; Baker, O. K.; Baker, M. D.; Baker, S.; Banas, E.; Banerjee, P.; Banerjee, Sw.; Banfi, D.; Bangert, A.; Bansal, V.; Bansil, H. S.; Barak, L.; Baranov, S. P.; Barashkou, A.; Barbaro Galtieri, A.; Barber, T.; Barberio, E. L.; Barberis, D.; Barbero, M.; Bardin, D. Y.; Barillari, T.; Barisonzi, M.; Barklow, T.; Barlow, N.; Barnett, B. M.; Barnett, R. M.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Barrillon, P.; Bartoldus, R.; Barton, A. E.; Bartsch, D.; Bartsch, V.; Bates, R. L.; Batkova, L.; Batley, J. R.; Battaglia, A.; Battistin, M.; Battistoni, G.; Bauer, F.; Bawa, H. S.; Beare, B.; Beau, T.; Beauchemin, P. H.; Beccherle, R.; Bechtle, P.; Beck, H. P.; Becker, S.; Beckingham, M.; Becks, K. H.; Beddall, A. J.; Beddall, A.; Bedikian, S.; Bednyakov, V. A.; Bee, C. P.; Begel, M.; Behar Harpaz, S.; Behera, P. K.; Beimforde, M.; Belanger-Champagne, C.; Bell, P. J.; Bell, W. H.; Bella, G.; Bellagamba, L.; Bellina, F.; Bellomo, M.; Belloni, A.; Beloborodova, O.; Belotskiy, K.; Beltramello, O.; Ben Ami, S.; Benary, O.; Benchekroun, D.; Benchouk, C.; Bendel, M.; Benekos, N.; Benhammou, Y.; Benjamin, D. P.; Benoit, M.; Bensinger, J. R.; Benslama, K.; Bentvelsen, S.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Berghaus, F.; Berglund, E.; Beringer, J.; Bernardet, K.; Bernat, P.; Bernhard, R.; Bernius, C.; Berry, T.; Bertin, A.; Bertinelli, F.; Bertolucci, F.; Besana, M. I.; Besson, N.; Bethke, S.; Bhimji, W.; Bianchi, R. M.; Bianco, M.; Biebel, O.; Bieniek, S. P.; Bierwagen, K.; Biesiada, J.; Biglietti, M.; Bilokon, H.; Bindi, M.; Binet, S.; Bingul, A.; Bini, C.; Biscarat, C.; Bitenc, U.; Black, K. M.; Blair, R. E.; Blanchard, J. -B.; Blanchot, G.; Blazek, T.; Blocker, C.; Blocki, J.; Blondel, A.; Blum, W.; Blumenschein, U.; Bobbink, G. J.; Bobrovnikov, V. B.; Bocchetta, S. S.; Bocci, A.; Boddy, C. 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A.; Sicho, P.; Sidoti, A.; Siebel, A.; Siegert, F.; Siegrist, J.; Sijacki, Dj.; Silbert, O.; Silva, J.; Silver, Y.; Silverstein, D.; Silverstein, S. B.; Simak, V.; Simard, O.; Simic, Lj.; Simion, S.; Simmons, B.; Simonyan, M.; Sinervo, P.; Sinev, N. B.; Sipica, V.; Siragusa, G.; Sircar, A.; Sisakyan, A. N.; Sivoklokov, S. Yu.; Sjölin, J.; Sjursen, T. B.; Skinnari, L. A.; Skottowe, H. P.; Skovpen, K.; Skubic, P.; Skvorodnev, N.; Slater, M.; Slavicek, T.; Sliwa, K.; Sloper, J.; Smakhtin, V.; Smirnov, S. Yu.; Smirnova, L. N.; Smirnova, O.; Smith, B. C.; Smith, D.; Smith, K. M.; Smizanska, M.; Smolek, K.; Snesarev, A. A.; Snow, S. W.; Snow, J.; Snuverink, J.; Snyder, S.; Soares, M.; Sobie, R.; Sodomka, J.; Soffer, A.; Solans, C. A.; Solar, M.; Solc, J.; Soldatov, E.; Soldevila, U.; Solfaroli Camillocci, E.; Solodkov, A. A.; Solovyanov, O. V.; Sondericker, J.; Soni, N.; Sopko, V.; Sopko, B.; Sosebee, M.; Soualah, R.; Soukharev, A.; Spagnolo, S.; Spanò, F.; Spighi, R.; Spigo, G.; Spila, F.; Spiriti, E.; Spiwoks, R.; Spousta, M.; Spreitzer, T.; Spurlock, B.; St. Denis, R. D.; Stahl, T.; Stahlman, J.; Stamen, R.; Stanecka, E.; Stanek, R. W.; Stanescu, C.; Stapnes, S.; Starchenko, E. A.; Stark, J.; Staroba, P.; Starovoitov, P.; Staude, A.; Stavina, P.; Stavropoulos, G.; Steele, G.; Steinbach, P.; Steinberg, P.; Stekl, I.; Stelzer, B.; Stelzer, H. J.; Stelzer-Chilton, O.; Stenzel, H.; Stevenson, K.; Stewart, G. A.; Stillings, J. A.; Stockmanns, T.; Stockton, M. C.; Stoerig, K.; Stoicea, G.; Stonjek, S.; Strachota, P.; Stradling, A. R.; Straessner, A.; Strandberg, J.; Strandberg, S.; Strandlie, A.; Strang, M.; Strauss, E.; Strauss, M.; Strizenec, P.; Ströhmer, R.; Strom, D. M.; Strong, J. A.; Stroynowski, R.; Strube, J.; Stugu, B.; Stumer, I.; Stupak, J.; Sturm, P.; Soh, D. A.; Su, D.; Subramania, HS.; Succurro, A.; Sugaya, Y.; Sugimoto, T.; Suhr, C.; Suita, K.; Suk, M.; Sulin, V. V.; Sultansoy, S.; Sumida, T.; Sun, X.; Sundermann, J. E.; Suruliz, K.; Sushkov, S.; Susinno, G.; Sutton, M. R.; Suzuki, Y.; Suzuki, Y.; Svatos, M.; Sviridov, Yu. M.; Swedish, S.; Sykora, I.; Sykora, T.; Szeless, B.; Sánchez, J.; Ta, D.; Tackmann, K.; Taffard, A.; Tafirout, R.; Taiblum, N.; Takahashi, Y.; Takai, H.; Takashima, R.; Takeda, H.; Takeshita, T.; Talby, M.; Talyshev, A.; Tamsett, M. C.; Tanaka, J.; Tanaka, R.; Tanaka, S.; Tanaka, S.; Tanaka, Y.; Tani, K.; Tannoury, N.; Tappern, G. P.; Tapprogge, S.; Tardif, D.; Tarem, S.; Tarrade, F.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tassi, E.; Tatarkhanov, M.; Tayalati, Y.; Taylor, C.; Taylor, F. E.; Taylor, G. N.; Taylor, W.; Teinturier, M.; Teixeira Dias Castanheira, M.; Teixeira-Dias, P.; Temming, K. K.; Ten Kate, H.; Teng, P. K.; Terada, S.; Terashi, K.; Terron, J.; Terwort, M.; Testa, M.; Teuscher, R. J.; Thadome, J.; Therhaag, J.; Theveneaux-Pelzer, T.; Thioye, M.; Thoma, S.; Thomas, J. P.; Thompson, E. N.; Thompson, P. D.; Thompson, P. D.; Thompson, A. S.; Thomson, E.; Thomson, M.; Thun, R. P.; Tian, F.; Tic, T.; Tikhomirov, V. O.; Tikhonov, Y. A.; Timmermans, C. J. W. P.; Tipton, P.; Tique Aires Viegas, F. J.; Tisserant, S.; Tobias, J.; Toczek, B.; Todorov, T.; Todorova-Nova, S.; Toggerson, B.; Tojo, J.; Tokár, S.; Tokunaga, K.; Tokushuku, K.; Tollefson, K.; Tomoto, M.; Tompkins, L.; Toms, K.; Tong, G.; Tonoyan, A.; Topfel, C.; Topilin, N. D.; Torchiani, I.; Torrence, E.; Torres, H.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Traynor, D.; Trefzger, T.; Tremblet, L.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Trinh, T. N.; Tripiana, M. F.; Trischuk, W.; Trivedi, A.; Trocmé, B.; Troncon, C.; Trottier-McDonald, M.; Trzupek, A.; Tsarouchas, C.; Tseng, J. C-L.; Tsiakiris, M.; Tsiareshka, P. V.; Tsionou, D.; Tsipolitis, G.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsung, J. -W.; Tsuno, S.; Tsybychev, D.; Tua, A.; Tudorache, A.; Tudorache, V.; Tuggle, J. M.; Turala, M.; Turecek, D.; Turk Cakir, I.; Turlay, E.; Turra, R.; Tuts, P. M.; Tykhonov, A.; Tylmad, M.; Tyndel, M.; Tyrvainen, H.; Tzanakos, G.; Uchida, K.; Ueda, I.; Ueno, R.; Ugland, M.; Uhlenbrock, M.; Uhrmacher, M.; Ukegawa, F.; Unal, G.; Underwood, D. G.; Undrus, A.; Unel, G.; Unno, Y.; Urbaniec, D.; Urkovsky, E.; Urrejola, P.; Usai, G.; Uslenghi, M.; Vacavant, L.; Vacek, V.; Vachon, B.; Vahsen, S.; Valenta, J.; Valente, P.; Valentinetti, S.; Valkar, S.; Valladolid Gallego, E.; Vallecorsa, S.; Valls Ferrer, J. A.; van der Graaf, H.; van der Kraaij, E.; Van Der Leeuw, R.; van der Poel, E.; van der Ster, D.; van Eldik, N.; van Gemmeren, P.; van Kesteren, Z.; van Vulpen, I.; Vanadia, M.; Vandelli, W.; Vandoni, G.; Vaniachine, A.; Vankov, P.; Vannucci, F.; Varela Rodriguez, F.; Vari, R.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vassilakopoulos, V. I.; Vazeille, F.; Vegni, G.; Veillet, J. J.; Vellidis, C.; Veloso, F.; Veness, R.; Veneziano, S.; Ventura, A.; Ventura, D.; Venturi, M.; Venturi, N.; Vercesi, V.; Verducci, M.; Verkerke, W.; Vermeulen, J. C.; Vest, A.; Vetterli, M. C.; Vichou, I.; Vickey, T.; Vickey Boeriu, O. E.; Viehhauser, G. H. A.; Viel, S.; Villa, M.; Villaplana Perez, M.; Vilucchi, E.; Vincter, M. G.; Vinek, E.; Vinogradov, V. B.; Virchaux, M.; Virzi, J.; Vitells, O.; Viti, M.; Vivarelli, I.; Vives Vaque, F.; Vlachos, S.; Vladoiu, D.; Vlasak, M.; Vlasov, N.; Vogel, A.; Vokac, P.; Volpi, G.; Volpi, M.; Volpini, G.; von der Schmitt, H.; von Loeben, J.; von Radziewski, H.; von Toerne, E.; Vorobel, V.; Vorobiev, A. P.; Vorwerk, V.; Vos, M.; Voss, R.; Voss, T. T.; Vossebeld, J. H.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Vu Anh, T.; Vuillermet, R.; Vukotic, I.; Wagner, W.; Wagner, P.; Wahlen, H.; Wakabayashi, J.; Walbersloh, J.; Walch, S.; Walder, J.; Walker, R.; Walkowiak, W.; Wall, R.; Waller, P.; Wang, C.; Wang, H.; Wang, H.; Wang, J.; Wang, J.; Wang, J. C.; Wang, R.; Wang, S. M.; Warburton, A.; Ward, C. P.; Warsinsky, M.; Watkins, P. M.; Watson, A. T.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, A. T.; Waugh, B. M.; Weber, J.; Weber, M.; Weber, M. S.; Weber, P.; Weidberg, A. R.; Weigell, P.; Weingarten, J.; Weiser, C.; Wellenstein, H.; Wells, P. S.; Wen, M.; Wenaus, T.; Wendler, S.; Weng, Z.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M.; Werner, P.; Werth, M.; Wessels, M.; Weydert, C.; Whalen, K.; Wheeler-Ellis, S. J.; Whitaker, S. P.; White, A.; White, M. J.; Whitehead, S. R.; Whiteson, D.; Whittington, D.; Wicek, F.; Wicke, D.; Wickens, F. J.; Wiedenmann, W.; Wielers, M.; Wienemann, P.; Wiglesworth, C.; Wiik, L. A. M.; Wijeratne, P. A.; Wildauer, A.; Wildt, M. A.; Wilhelm, I.; Wilkens, H. G.; Will, J. Z.; Williams, E.; Williams, H. H.; Willis, W.; Willocq, S.; Wilson, J. A.; Wilson, M. G.; Wilson, A.; Wingerter-Seez, I.; Winkelmann, S.; Winklmeier, F.; Wittgen, M.; Wolter, M. W.; Wolters, H.; Wong, W. C.; Wooden, G.; Wosiek, B. K.; Wotschack, J.; Woudstra, M. J.; Wraight, K.; Wright, C.; Wright, M.; Wrona, B.; Wu, S. L.; Wu, X.; Wu, Y.; Wulf, E.; Wunstorf, R.; Wynne, B. M.; Xaplanteris, L.; Xella, S.; Xie, S.; Xie, Y.; Xu, C.; Xu, D.; Xu, G.; Yabsley, B.; Yacoob, S.; Yamada, M.; Yamaguchi, H.; Yamamoto, A.; Yamamoto, K.; Yamamoto, S.; Yamamura, T.; Yamanaka, T.; Yamaoka, J.; Yamazaki, T.; Yamazaki, Y.; Yan, Z.; Yang, H.; Yang, U. K.; Yang, Y.; Yang, Y.; Yang, Z.; Yanush, S.; Yao, Y.; Yasu, Y.; Ybeles Smit, G. V.; Ye, J.; Ye, S.; Yilmaz, M.; Yoosoofmiya, R.; Yorita, K.; Yoshida, R.; Young, C.; Youssef, S.; Yu, D.; Yu, J.; Yu, J.; Yuan, L.; Yurkewicz, A.; Zaets, V. G.; Zaidan, R.; Zaitsev, A. M.; Zajacova, Z.; Zalite, Yo. K.; Zanello, L.; Zarzhitsky, P.; Zaytsev, A.; Zeitnitz, C.; Zeller, M.; Zeman, M.; Zemla, A.; Zendler, C.; Zenin, O.; Ženiš, T.; Zenonos, Z.; Zenz, S.; Zerwas, D.; Zevi della Porta, G.; Zhan, Z.; Zhang, D.; Zhang, H.; Zhang, J.; Zhang, X.; Zhang, Z.; Zhao, L.; Zhao, T.; Zhao, Z.; Zhemchugov, A.; Zheng, S.; Zhong, J.; Zhou, B.; Zhou, N.; Zhou, Y.; Zhu, C. G.; Zhu, H.; Zhu, J.; Zhu, Y.; Zhuang, X.; Zhuravlov, V.; Zieminska, D.; Zimmermann, R.; Zimmermann, S.; Zimmermann, S.; Ziolkowski, M.; Zitoun, R.; Živković, L.; Zmouchko, V. V.; Zobernig, G.; Zoccoli, A.; Zolnierowski, Y.; Zsenei, A.; zur Nedden, M.; Zutshi, V.; Zwalinski, L.

    2012-01-01

    We present an update of a search for supersymmetry in final states containing jets, missing transverse momentum, and one isolated electron or muon, using 1.0 fb - 1 of proton-proton collision data at √ s = 7 TeV recorded by the ATLAS experiment at the LHC in the first half of 2011. The analysis is carried out in four distinct signal regions with either three or four jets and variations on the (missing) transverse momentum cuts, resulting in optimized limits for various supersymmetry models. No excess above the standard model background expectation is observed. Limits are set on the visible cross section of new physics within the kinematic requirements of the search. The results are interpreted as limits on the parameters of the minimal supergravity framework, limits on cross sections of simplified models with specific squark and gluino decay modes, and limits on parameters of a model with bilinear R -parity violation.

  7. Local Structure and Magnetism of (Ga,Mn)As

    CERN Document Server

    AUTHOR|(CDS)2093111; Temst, Kristiaan

    Throughout the years, dilute magnetic semiconductors (DMS) have emerged as promising materials for semiconductor-based spintronics. In particular, (Ga,Mn)As has become the model system in which to explore the physics of carrier-mediated ferromagnetism in semiconductors and the associated spintronic phenomena, with a number of interesting functionalities and demonstrated proof-of-concept devices. It constitutes the perfect example of how the magnetic behavior of DMS materials is strongly influenced by local structure. In this thesis, we address key aspects of the interplay between local structure and ferromagnetism of (Ga,Mn)As. We unambiguously identify the lattice site occupied by interstitial Mn as the tetrahedral interstitial site with As nearest neighbors T(As). We show, furthermore, that the T(As) is the most energetically favorable site regardless of the interstitial atom forming or not complexes with substitutional Mn. We also evaluate the thermal stability of both interstitial and substitutional Mn si...

  8. Fourier transform imaging of impurities in the unit cells of crystals: Mn in GaAs

    Science.gov (United States)

    Lee, T.-L.; Bihler, C.; Schoch, W.; Limmer, W.; Daeubler, J.; Thieß, S.; Brandt, M. S.; Zegenhagen, J.

    2010-06-01

    The lattice sites of Mn in ferromagnetic (Ga,Mn)As thin films were imaged using the x-ray standing wave technique. The model-free images, obtained straightforwardly by Fourier inversion, disclose immediately that the Mn mostly substitutes the Ga with a small fraction residing on minority sites. The images further reveal variations in the Mn concentrations of the different sites upon post-growth treatments. Subsequent model refinement based on the directly reconstructed images resolves with high precision the complete Mn site distributions. It is found that post-growth annealing increases the fraction of substitutional Mn at the expense of interstitial Mn whereas hydrogenation has little influence on the Mn site distribution. Our study offers an element-specific high-resolution imaging approach for accurately determining the detailed site distributions of dilute concentrations of atoms in crystals.

  9. Macroscopic quantum tunneling in Mn12-acetat

    International Nuclear Information System (INIS)

    Beiter, J.; Reissner, M.; Hilscher, G.; Steiner, W.; Pajic, D.; Zadro, K.; Bartel, M.; Linert, W.

    2004-01-01

    Molecules provide the exciting opportunity to study magnetism on the passage from atomic to macroscopic level. One of the most interesting effects in such mesoscopic systems is the appearance of quantum tunnelling of magnetization (MQT) at low temperatures. In the last decade molecular chemistry has had a large impact in this field by providing new single molecule magnets. They consist of small clusters exhibiting superparamagnetic behavior, similar to that of conventional nanomagnetic particles. The advantage of these new materials is that they form macroscopic samples consisting of regularly arranged small identical high-spin clusters which are widely separated by organic molecules. The lack of distributions in size and shape of the magnetic clusters and the very weak intercluster interaction lead in principle to only one barrier for the spin reversal. We present detailed magnetic investigations on a Mn 12 -ac single crystal. In this compound the tetragonal ordered clusters consist of a central tetrahedron of four Mn 4+ (S = 3/2) atoms surrounded by eight Mn 3+ (S = 2) atoms with antiparallel oriented spins, leading to an overall spin moment of S = 10. In the hysteresis loops nine different jumps at regularly spaced fields are identified in the investigated temperature range (1.5 < T < 3 K). At these fields the relaxation of moment due to thermal activation is superimposed by strong quantum tunnelling. In lowering the temperature the time dependence changes from thermally activated to thermally assisted tunnelling. (author)

  10. Properties of Mn-doped ZnO nanopowder

    Energy Technology Data Exchange (ETDEWEB)

    Schlenker, E.; Bakin, A.; Wehmann, H.H.; Al-Suleiman, M.; Waag, A. [Technical University Braunschweig, Institute of Semiconductor Technology, Braunschweig (Germany); Schmid, H.; Mader, W. [Universitaet Bonn, Institut fuer Anorganische Chemie, Bonn (Germany); Bremers, H.; Hangleiter, A. [Technical University Braunschweig, Institute of Applied Physics, Braunschweig (Germany); Luedke, J.; Albrecht, M. [Physikalisch-Technische Bundesanstalt (PTB), Braunschweig (Germany)

    2008-06-15

    The structural and magnetic properties of Mn-doped ZnO nanopowder are investigated and compared to undoped ZnO crystals. Mn incorporation leads to an increase in the lattice constants as revealed by X-ray diffraction measurements. An inhomogeneous distribution of the Mn atoms within the nanopowder was detected by energy-dispersive X-ray and electron-energy-loss spectroscopy measurements. Magnetic features are investigated by means of SQUID magnetometry on ensembles of powder particles as well as by magnetic force microscopy to study the behavior of single grains. (orig.)

  11. Mn-silicide nanostructures aligned on massively parallel silicon nano-ribbons

    International Nuclear Information System (INIS)

    De Padova, Paola; Ottaviani, Carlo; Ronci, Fabio; Colonna, Stefano; Quaresima, Claudio; Cricenti, Antonio; Olivieri, Bruno; Dávila, Maria E; Hennies, Franz; Pietzsch, Annette; Shariati, Nina; Le Lay, Guy

    2013-01-01

    The growth of Mn nanostructures on a 1D grating of silicon nano-ribbons is investigated at atomic scale by means of scanning tunneling microscopy, low energy electron diffraction and core level photoelectron spectroscopy. The grating of silicon nano-ribbons represents an atomic scale template that can be used in a surface-driven route to control the combination of Si with Mn in the development of novel materials for spintronics devices. The Mn atoms show a preferential adsorption site on silicon atoms, forming one-dimensional nanostructures. They are parallel oriented with respect to the surface Si array, which probably predetermines the diffusion pathways of the Mn atoms during the process of nanostructure formation.

  12. Impact of environmental chemistry on mycogenic Mn oxide minerals

    Science.gov (United States)

    Santelli, C. M.; Farfan, G. A.; Post, A.; Post, J. E.

    2012-12-01

    Manganese (Mn) oxide minerals are ubiquitous in aquatic and terrestrial environments and their presence can have broad environmental consequences. In particular, Mn oxides scavenge nutrients and metals, degrade complex organics, and oxidize a variety of inorganic contaminants. The "reactivity" of Mn oxides, however, is highly dependent upon crystallite size, composition, and structure, which are largely determined by environmental factors such as solution chemistry. It is has been suggested that most Mn oxides in terrestrial and aquatic environments are formed by microbial activity; indeed, a diversity of Mn(II)-oxidizing bacteria and fungi have been isolated and their mineral byproducts are consistent with those observed in natural systems. Previous studies showed that Mn(II)-oxidizing Ascomycete fungi produce highly-disordered, nanocrystalline Mn oxides that are structurally similar to synthetic δ-MnO2 or natural vernadite. Unlike related studies with Mn-oxidizing bacteria, Mn oxides produced by these fungi did not "age" or transform to more crystalline mineral phases with time. We hypothesize that fungal growth conditions, in particular the low concentration of cations, are inhibiting secondary mineral formation. The overall goal of this research is to examine the structure and speciation of fungally-precipitated Mn oxides with respect to fungal species, time, and concentration of soluble Mn(II), Na, and Ca - three environmentally relevant cations that promote the transformation of δ-MnO2 to more crystalline mineral phases such as feitknechtite, birnessite, or ranciéite. For this study, we examined the Mn oxides formed by different species of Mn(II)-oxidizing fungi (Pyrenochaeta sp., Stagonospora sp., Plectosphaerella cucumerina., and Acremonium strictum). Isolates were grown for 8 or 16 days in a nutrient lean media consisting of yeast extract, trace elements and 0.2 mM MnCl2 supplemented with varying concentrations of Na, Ca, or Mn(II) compounds. The

  13. Electronic Spectroscopy of B Atoms and B2 Molecules Isolated in Para-H2, Normal-D2, Ne, Ar, Kr, and Xe Matrices

    National Research Council Canada - National Science Library

    Tam, Simon

    2000-01-01

    ...), Ne, Ar, Kr, and Xe matrices, and of B2 molecules in Ne, Ar, Kr, and Xe matrices. The 2s(sup 2)3s((sup 2)S) left arrow 2s(sup 2)2p((sup 2)P) B atom Rydberg absorption suffers large gas-to-matrix blue shifts, increasing...

  14. Magnetoresistance of Mn-decorated topological line defects in graphene

    KAUST Repository

    Obodo, Tobechukwu Joshua

    2015-01-13

    We study the spin polarized transport through Mn-decorated 8-5-5-8 topological line defects in graphene using the nonequilibrium Green\\'s function formalism. Strong preferential bonding overcomes the high mobility of transition metal atoms on graphene and results in stable structures. Despite a large distance between the magnetic centers, we find a high magnetoresistance and attribute this unexpected property to very strong induced π magnetism, in particular for full coverage of all octagonal hollow sites by Mn atoms. In contrast to the magnetoresistance of graphene nanoribbon edges, the proposed system is well controlled and therefore suitable for applications.

  15. Magnetoresistance of Mn-decorated topological line defects in graphene

    KAUST Repository

    Obodo, Tobechukwu Joshua; Kahaly, M. Upadhyay; Schwingenschlö gl, Udo

    2015-01-01

    We study the spin polarized transport through Mn-decorated 8-5-5-8 topological line defects in graphene using the nonequilibrium Green's function formalism. Strong preferential bonding overcomes the high mobility of transition metal atoms on graphene and results in stable structures. Despite a large distance between the magnetic centers, we find a high magnetoresistance and attribute this unexpected property to very strong induced π magnetism, in particular for full coverage of all octagonal hollow sites by Mn atoms. In contrast to the magnetoresistance of graphene nanoribbon edges, the proposed system is well controlled and therefore suitable for applications.

  16. Synthesis and characterization of Mn-doped ZnO column arrays

    International Nuclear Information System (INIS)

    Yang Mei; Guo Zhixing; Qiu Kehui; Long Jianping; Yin Guangfu; Guan Denggao; Liu Sutian; Zhou Shijie

    2010-01-01

    Mn-doped ZnO column arrays were successfully synthesized by conventional sol-gel process. Effect of Mn/Zn atomic ratio and reaction time were investigated, and the morphology, tropism and optical properties of Mn-doped ZnO column arrays were characterized by SEM, XRD and photoluminescence (PL) spectroscopy. The result shows that a Mn/Zn atomic ratio of 0.1 and growth time of 12 h are the optimal condition for the preparation of densely distributed ZnO column arrays. XRD analysis shows that Mn-doped ZnO column arrays are highly c-axis oriented. As for Mn-doped ZnO column arrays, obvious increase of photoluminescence intensity is observed at the wavelength of ∼395 nm and ∼413 nm, compared to pure ZnO column arrays.

  17. Spin polarized first principles study of Mn doped gallium nitride monolayer nanosheet

    Science.gov (United States)

    Sharma, Venus; Kaur, Sumandeep; Srivastava, Sunita; Kumar, Tankeshwar

    2017-05-01

    The structural, electronic and magnetic properties of gallium nitride nanosheet (GaNs) doped with Mn atoms have been studied using spin polarized density functional theory. The binding energy per atom, Energy Band gap, Fermi energy, magnetic moment, electric dipole moment have been found. The doped nanosheet is found to be more stable than pure GaN monolayer nanosheet. Adsorption of Mn atom has been done at four different sites on GaNs which affects the fermi level position. It is found that depending on the doping site, Mn can behave both like p-type semiconductor and also as n-type semiconductor. Also, it is ascertained that Mn doped GaNs (GaNs-Mn) exhibits ferromagnetic behavior.

  18. Golgi localized barley MTP8 proteins facilitate Mn transport

    DEFF Research Database (Denmark)

    Pedas, Pai Rosager; Schiller, Michaela; Hegelund, Josefine Nymark

    2014-01-01

    Many metabolic processes in plants are regulated by manganese (Mn) but limited information is available on the molecular mechanisms controlling cellular Mn homeostasis. In this study, a yeast assay was used to isolate and characterize two genes, MTP8.1 and MTP8.2 , which encode membrane...... in yeast, MTP8.1 and MTP8.2 were found to be Mn transporters catalysing Mn efflux in a similar manner as the Golgi localized endogenous yeast protein Pmr1p. The level of MTP8.1 transcripts in barley roots increased with external Mn supply ranging from deficiency to toxicity, while MTP8.2 transcripts...

  19. Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP

    Energy Technology Data Exchange (ETDEWEB)

    Lamichhane, Tej N.; Taufour, Valentin; Kaluarachchi, Udhara S.; Bud' ko, Sergey L.; Canfield, Paul C. [Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States); The Ames Laboratory, US Department of Energy, Iowa State University, Ames, Iowa 50011 (United States); Masters, Morgan W. [Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States); Parker, David S. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Thimmaiah, Srinivasa [The Ames Laboratory, US Department of Energy, Iowa State University, Ames, Iowa 50011 (United States)

    2016-08-29

    ZrMnP and HfMnP single crystals are grown by a self-flux growth technique, and structural as well as temperature dependent magnetic and transport properties are studied. Both compounds have an orthorhombic crystal structure. ZrMnP and HfMnP are ferromagnetic with Curie temperatures around 370 K and 320 K, respectively. The spontaneous magnetizations of ZrMnP and HfMnP are determined to be 1.9 μ{sub B}/f.u. and 2.1 μ{sub B}/f.u., respectively, at 50 K. The magnetocaloric effect of ZrMnP in terms of entropy change (ΔS) is estimated to be −6.7 kJ m{sup −3} K{sup −1} around 369 K. The easy axis of magnetization is [100] for both compounds, with a small anisotropy relative to the [010] axis. At 50 K, the anisotropy field along the [001] axis is ∼4.6 T for ZrMnP and ∼10 T for HfMnP. Such large magnetic anisotropy is remarkable considering the absence of rare-earth elements in these compounds. The first principle calculation correctly predicts the magnetization and hard axis orientation for both compounds, and predicts the experimental HfMnP anisotropy field within 25%. More importantly, our calculations suggest that the large magnetic anisotropy comes primarily from the Mn atoms, suggesting that similarly large anisotropies may be found in other 3d transition metal compounds.

  20. Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP

    International Nuclear Information System (INIS)

    Lamichhane, Tej N.; Taufour, Valentin; Kaluarachchi, Udhara S.; Bud'ko, Sergey L.; Canfield, Paul C.; Masters, Morgan W.; Parker, David S.; Thimmaiah, Srinivasa

    2016-01-01

    ZrMnP and HfMnP single crystals are grown by a self-flux growth technique, and structural as well as temperature dependent magnetic and transport properties are studied. Both compounds have an orthorhombic crystal structure. ZrMnP and HfMnP are ferromagnetic with Curie temperatures around 370 K and 320 K, respectively. The spontaneous magnetizations of ZrMnP and HfMnP are determined to be 1.9 μ_B/f.u. and 2.1 μ_B/f.u., respectively, at 50 K. The magnetocaloric effect of ZrMnP in terms of entropy change (ΔS) is estimated to be −6.7 kJ m"−"3 K"−"1 around 369 K. The easy axis of magnetization is [100] for both compounds, with a small anisotropy relative to the [010] axis. At 50 K, the anisotropy field along the [001] axis is ∼4.6 T for ZrMnP and ∼10 T for HfMnP. Such large magnetic anisotropy is remarkable considering the absence of rare-earth elements in these compounds. The first principle calculation correctly predicts the magnetization and hard axis orientation for both compounds, and predicts the experimental HfMnP anisotropy field within 25%. More importantly, our calculations suggest that the large magnetic anisotropy comes primarily from the Mn atoms, suggesting that similarly large anisotropies may be found in other 3d transition metal compounds.

  1. Miniature Optical Isolator, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — To address NASA's need for miniature optical isolators in atom interferometry applications, Physical Optics Corporation (POC) proposes to develop a miniature optical...

  2. The Magnetisation of MnB and its Variation with Temperature

    Energy Technology Data Exchange (ETDEWEB)

    Lundquist, N; Myers, H P

    1960-12-15

    It has been shown that MnB is the only ferromagnetic phase occurring in the Mn-B system. The magnetisation per unit mass at 0 K and in infinite field strength has been found to be 163 corresponding to a Bohr magneton value 1.92 per Mn atom. The Curie temperature in zero field is 300 C. The significance of this magnetic data is discussed.

  3. First-principles calculations of the magnetic properties of (Cd,Mn)Te nanocrystals

    Science.gov (United States)

    Echeverría-Arrondo, C.; Pérez-Conde, J.; Ayuela, A.

    2009-04-01

    We investigate the electronic and magnetic properties of Mn-doped CdTe nanocrystals (NCs) with ˜2nm in diameter which can be experimentally synthesized with Mn atoms inside. Using the density-functional theory, we consider two doping cases: NCs containing one or two Mn impurities. Although the Mnd peaks carry five up electrons in the dot, the local magnetic moment on the Mn site is 4.65μB . It is smaller than 5μB because of the sp-d hybridization between the localized 3d electrons of the Mn atoms and the s - and p -type valence states of the host compound. The sp-d hybridization induces small magnetic moments on the Mn-nearest-neighbor Te sites, antiparallel to the Mn moment affecting the p -type valence states of the undoped dot, as usual for a kinetic-mediated exchange magnetic coupling. Furthermore, we calculate the parameters standing for the sp-d exchange interactions. Conduction N0α and valence N0β are close to the experimental bulk values when the Mn impurities occupy bulklike NCs’ central positions, and they tend to zero close to the surface. This behavior is further explained by an analysis of valence-band-edge states showing that symmetry breaking splits the states and in consequence reduces the exchange. For two Mn atoms in several positions, the valence edge states show a further departure from an interpretation based in a perturbative treatment. We also calculate the d-d exchange interactions |Jdd| between Mn spins. The largest |Jdd| value is also for Mn atoms on bulklike central sites; in comparison with the experimental d-d exchange constant in bulk Cd0.95Mn0.05Te , it is four times smaller.

  4. Atom optics

    International Nuclear Information System (INIS)

    Balykin, V. I.; Jhe, W.

    1999-01-01

    Atom optics, in analogy to neutron and electron optics, deals with the realization of as a traditional elements, such as lenes, mirrors, beam splitters and atom interferometers, as well as a new 'dissipative' elements such as a slower and a cooler, which have no analogy in an another types of optics. Atom optics made the development of atom interferometer with high sensitivity for measurement of acceleration and rotational possible. The practical interest in atom optics lies in the opportunities to create atom microprobe with atom-size resolution and minimum damage of investigated objects. (Cho, G. S.)

  5. Magnetic properties of (Mn1-xRux)3Ga alloys

    International Nuclear Information System (INIS)

    Hori, T.; Akimitsu, M.; Miki, H.; Ohoyoama, K.; Yamaguchi, Y.

    2002-01-01

    We found that the pseudo binary alloys Mn 1-x Ru x 3 Ga, with 0.33≤x≤0.67, have an ordered b.c.c. structure. The lattice constant a is almost constant with respect to x: a=6.000 A for x=0.33 and a=5.992 A for x=0.67. For the alloy with x=0.33, i.e. Mn 2 RuGa, the magnetization is almost saturated in a field of 20 kOe. The saturation magnetization at 4.2 K is 23 emu/g, and the Curie temperature, T C , is 460 K. The T C of (Mn 1-x Ru x ) 3 Ga decreases almost linearly with increasing x, and it vanishes around x=0.67 (MnRu 2 Ga). We also determined atomic and magnetic structures from neutron diffraction experiments. The alloy Mn 2 RuGa (x=0.33) has an ordered structure of CuHg 2 Ti type; the magnetic Mn atoms mainly occupy the 4a (0,0,0) and 4d (3/4,3/4,3/4) sites. We also observed that the magnetic moments of Mn atoms on the 4a and 4d sites are antiparallel to each other; values of the magnetic moment are μ a =4.6 and μ d =3.3 μ B per Mn atom. (orig.)

  6. Magnetic structure and phase formation of magnetocaloric Mn-Fe-P-X compounds

    NARCIS (Netherlands)

    Ou, Z.Q.

    2013-01-01

    This thesis presents a study of the crystal and magnetic structure, the magnetocaloric effect and related physical properties in Mn-Fe-P-X compounds. The influences of boron addition in (Mn,Fe)2(P,As) compounds have been studied. It is found that boron atoms occupy interstitial sites within the

  7. Mn3O4 nanoparticles embedded into graphene nanosheets: Preparation, characterization, and electrochemical properties for supercapacitors

    International Nuclear Information System (INIS)

    Wang Bei; Park, Jinsoo; Wang Chengyin; Ahn, Hyojun; Wang, Guoxiu

    2010-01-01

    Mn 3 O 4 /graphene nanocomposites were synthesized by mixing graphene suspension in ethylene glycol with MnO 2 organosol, followed by subsequent ultrasonication processing and heat treatment. The as-prepared product consists of nanosized Mn 3 O 4 particles homogeneously distributed on graphene nanosheets, which has been confirmed by field emission scanning electron microscopy and transmission electron microscopy analysis. Atomic force microscope analysis further identified the distribution of dense Mn 3 O 4 nanoparticles on graphene nanosheets. When used as electrode materials in supercapacitors, Mn 3 O 4 /graphene nanocomposites exhibited a high specific capacitance of 175 F g -1 in 1 M Na 2 SO 4 electrolyte and 256 F g -1 in 6 M KOH electrolyte, respectively. The enhanced supercapacitance of Mn 3 O 4 /graphene nanocomposites could be ascribed to both electrochemical contributions of Mn 3 O 4 nanoparticles, functional groups attached to graphene nanosheets, and significantly increased specific surface area.

  8. X-ray absorption study of the electronic structure of Mn-doped amorphous Si

    Energy Technology Data Exchange (ETDEWEB)

    Arenholz, Elke; Zeng, Li; Huegel, A.; Helgren, E.; Hellman, F.; Piamonteze, C.; Arenholz, E.

    2008-03-08

    The electronic structure of Mn in amorphous Si (a-Mn{sub x}Si{sub 1?x}) is studied by X-ray absorption spectroscopy at the Mn L{sub 3,2} edges for x = 0.005-0.18. Except the x = 0.005 sample, which shows a slight signature of Mn{sup 2+} atomic multiplets associated with a local Mn moment, all samples have broad and featureless L{sub 3,2} absorption peaks, corresponding to an itinerant state for all 3d electrons. The broad X-ray absorption spectra exclude the possibility of a localized 3d moment and explain the unexpectedly quenched Mn moment in this magnetically-doped amorphous semiconductor. Such a fully delocalized d state of Mn dopant in Si has not been previously suggested.

  9. Interface characteristics in Co2MnSi/Ag/Co2MnSi trilayer

    International Nuclear Information System (INIS)

    Li, Yang; Chen, Hong; Wang, Guangzhao; Yuan, Hongkuan

    2016-01-01

    Highlights: • Inferface DO 3 disorder is most favorable in Co 2 MnSi/Ag/Co 2 MnSi trilayer. • Interface itself and inferface DO 3 disorder destroy the half-metallicity of interface layers. • Magnetoresistance is reduced by the interface itself and interface disorder. • Magnetotransport coefficient is largely reduced by the interface itself and interface disorder. - Abstract: Interface characteristics of Co 2 MnSi/Ag/Co 2 MnSi trilayer have been investigated by means of first-principles. The most likely interface is formed by connecting MnSi-termination to the bridge site between two Ag atoms. As annealed at high temperature, the formation of interface DO 3 disorder is most energetically favorable. The spin polarization is reduced by both the interface itself and interface disorder due to the interface state occurs in the minority-spin gap. As a result, the magneto-resistance ratio has a sharp drop based on the estimation of a simplified modeling.

  10. Optical and structural properties of Mn-doped ZnO nanorods grown by aqueous chemical growth for spintronic applications

    Energy Technology Data Exchange (ETDEWEB)

    Strelchuk, V.V. [V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine, 45 Nauky pr., 03028 Kyiv (Ukraine); Nikolenko, A.S., E-mail: nikolenko_mail@ukr.net [V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine, 45 Nauky pr., 03028 Kyiv (Ukraine); Kolomys, O.F.; Rarata, S.V.; Avramenko, K.A.; Lytvyn, P.M. [V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine, 45 Nauky pr., 03028 Kyiv (Ukraine); Tronc, P. [Centre National de la Recherche Scientifique, Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris, 10 rue Vauquelin, 75005 Paris (France); Chey, Chan Oeurn; Nur, Omer; Willander, Magnus [Department of Science and Technology, Linköping University, 601 74 Norrköping (Sweden)

    2016-02-29

    The effect of Mn-doping on the structural, morphological, optical and magnetic properties of the ZnO:Mn nanorods (NRs) synthesized by aqueous chemical process is reported. Grown ZnO:Mn NRs are shown to have hexagonal end facets and the diameters increasing with nominal Mn content. Optical absorption measurements show a decrease in optical band gap with increase of Mn concentration. Raman spectroscopy revealed significant modification of the lattice vibrational properties of the ZnO matrix upon Mn doping. The additional Mn-related vibrational mode, intensity of which increases with amount of Mn can be regarded as an evidence of Mn incorporation into the host lattice of the ZnO. At high Mn concentrations, coexistence of hexagonal Zn{sub 1−x}Mn{sub x}O phase along with the secondary phases of ZnMn{sub 2}O{sub 4} cubic spinel is revealed. Magnetic properties of ZnO:Mn NRs are studied by combinatorial atomic force microscopy and magnetic force microscopy imaging, and obtained clear magnetic contrast at room temperature provides a strong evidence of ferromagnetic behavior. - Highlights: • Synthesis of Mn-doped ZnO nanorods by hydrothermal method is demonstrated. • Doping with Mn significantly changes the morphology of ZnO nanorods. • Additional Mn-induced Raman modes evidence incorporation of Mn into ZnO matrix. • Formation of secondary ZnMn{sub 2}O{sub 4} spinel phase is found at high Mn concentrations. • Contrast MFM images of ZnO:Mn nanorods indicate ferromagnetism at room temperature.

  11. Effects of axial coordination on immobilized Mn(salen) catalysts.

    Science.gov (United States)

    Teixeira, Filipe; Mosquera, Ricardo A; Melo, André; Freire, Cristina; Cordeiro, M Natália D S

    2014-11-13

    The consequences of anchoring Mn(salen) catalysts onto a supporting material using one of the vacant positions of the metal center are tackled by studying several Mn(salen) complexes with different axial ligands attached. This is accomplished using Density Functional Theory at the X3LYP/Triple-ζ level of theory and the Atom In Molecules formalism. The results suggest that both Mn(salen) complexes and their oxo derivatives should lie in a triplet ground state. Also, the choice of the axial ligand bears a moderate effect on the energy involved in the oxidation of the former to oxo-Mn(salen) complexes, as well as in the stability of such complexes toward ligand removal by HCl. AIM analysis further suggests that the salen ligand acts as a "charge reservoir" for the metal center, with strong correlations being obtained between the charge of salen and the electron population donated by the axial ligand to the metal center. Moreover, the results suggest that the Mn atom in Mn(salen) complexes holds different hybridization of its valence orbitals depending on the type of axial ligand present in the system.

  12. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

    Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

  13. Structural, magnetic and transport properties of Mn3.1Sn0.9 and Mn3.1Sn0.9N compounds

    International Nuclear Information System (INIS)

    Feng, W.J.; Li, D.; Ren, W.J.; Li, Y.B.; Li, W.F.; Li, J.; Zhang, Y.Q.; Zhang, Z.D.

    2007-01-01

    The cubic anti-perovskite Mn 3.1 Sn 0.9 N compound is prepared via nitrogenation of the hexagonal Mn 3.1 Sn 0.9 compound. A magnetic phase diagram of Mn 3.1 Sn 0.9 compound is constructed by analysis of data of its magnetic properties. For Mn 3.1 Sn 0.9 N compound, parasitic ferromagnetism exists in the temperature range of 5-370 K, besides a spin-reorientation at about 280 K. Mn 3.1 Sn 0.9 compound exhibits a metallic conducting behavior, while Mn 3.1 Sn 0.9 N displays a metal-nonmetal transition due to the electron localization caused by the static disorder. The differences of the physical properties between the both compounds, are discussed, in terms of the correlation of the hexagonal DO 19 and the cubic anti-perovskite structures, the reduction of the distances between Mn atoms, and the spin-pairing or charge transfer effect due to the electron donation by N 2p to Mn 3d states after introduction of N atoms into the interstitial sites of Mn 3.1 Sn 0.9 compound

  14. Use of positive ion fast atom bombardment mass spectrometry for rapid identification of a bile alcohol glucuronide isolated from cerebrotendinous xanthomatosis patients

    International Nuclear Information System (INIS)

    Dayal, B.; Salen, G.; Tint, G.S.; Shefer, S.; Benz, S.W.

    1990-01-01

    The identification of a major biliary and plasma bile alcohol glucuronide, 5 beta-cholestane-3 alpha, 7 alpha, 12 alpha, 25-tetrol-3-0-beta-D-glucuronide, present in cerebrotendinous xanthomatosis (CTX) patients, was investigated by positive ion fast atom bombardment mass spectrometry (FAB-MS). The spectrum was characterized by abundant ions formed by attachment of a proton, [M + H]+, or of alkali ions, [M + Na]+ and [M + 39K]+, to the glucuronide salt. These ions allowed an unambiguous deduction of the molecular weight of the sample. It is suggested that FAB-MS could be used in the rapid diagnosis of CTX

  15. Electronic and magnetic structures of ferrimagnetic Mn{sub 2}Sb compound

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2015-01-15

    The Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn{sub 1} and Mn{sub 2} atoms. Magnetic moment considered to lie along (0 0 1) axes are computed. The antiferromagnetic energy of Mn{sub 2}Sb systems is obtained. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn{sub 1}−Mn{sub 2} in Mn{sub 2}Sb are given by using the mean field theory. The HTSEs of the magnetic susceptibility of with the magnetic moments in Mn{sub 2}Sb (m{sub Mn{sub 1}}and m{sub Mn{sub 2}}) through Ising model is given up to tenth order series in (x=J(Mn{sub 1}−Mn{sub 2})/k{sub B}T). The Néel temperature T{sub N}(K) is obtained by HTSEs applied to the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well. - Highlights: • Ab initio calculations is using to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for Mn{sub 2}Sb compound.

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

    KAUST Repository

    Li, Shu-Long

    2017-10-27

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

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

    KAUST Repository

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

    2017-01-01

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

  18. Preparation and properties of a monomeric Mn(IV)-oxo complex.

    Science.gov (United States)

    Parsell, Trenton H; Behan, Rachel K; Green, Michael T; Hendrich, Michael P; Borovik, A S

    2006-07-12

    Manganese-oxo complexes have long been investigated because of their proposed roles in biological and chemical catalysis. However, there are few examples of monomeric complexes with terminal oxo ligands, especially those with oxomanganese(IV) units. A oxomanganese(IV) complex has been prepared from [MnIIIH3buea(O)]2- ([H3buea]3-, tris[(N'-tert-butylureaylato)-N-ethylene]aminato), a monomeric MnIII-O complex in which the oxo ligand arises from cleavage of dioxygen. Treating [MnIIIH3buea(O)]2- with [Cp2Fe]BF4 in either DMF at -45 degrees C or DMSO at room temperature produces [MnIVH3buea(O)]-: lambdamax = 635 nm; nu(Mn-16O) = 737 cm-1; nu(Mn-18O) = 709 cm-1; g = 5.15, 2.44, 1.63, D = 3.0 cm-1, E/D = 0.26, aMn = 66 G (A = 190 MHz). These spectroscopic properties support the assignment of a mononuclear MnIV-oxo complex with an S = 3/2 ground state. Density functional theory supports this assignment and the Jahn-Teller distortion around the high-spin MnIV center that would alter the molecular structure of [MnIVH3buea(O)]- from trigonal symmetry (as indicated by the highly rhombic EPR signal). [MnIVH3buea(O)]- is relatively unstable in DMSO, converting to [MnIIIH3buea(OH)]- via a proposed X-H bond cleavage. [MnIVH3buea(O)]- reacts with 1,2-diphenylhydrazine to from azobenzene (95% yield) and [MnIIIH3buea(OH)]-. The MnIV-oxo does not react with triphenyl- or tricyclohexylphosphine. However, O-atom transfer is observed with methyldiphenylphosphine and dimethylphenylphosphine, producing the corresponding phosphine oxides. These results illustrate the diverse reactivity of the MnIV-oxo unit.

  19. Solid state synthesis of Mn{sub 5}Ge{sub 3} in Ge/Ag/Mn trilayers: Structural and magnetic studies

    Energy Technology Data Exchange (ETDEWEB)

    Myagkov, V.G.; Bykova, L.E.; Matsynin, A.A.; Volochaev, M.N.; Zhigalov, V.S.; Tambasov, I.A. [Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036 (Russian Federation); Mikhlin, Yu L. [Institute of Chemistry and Chemical Technology, SB RAS, Krasnoyarsk 660049 (Russian Federation); Velikanov, D.A. [Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036 (Russian Federation); Bondarenko, G.N. [Institute of Chemistry and Chemical Technology, SB RAS, Krasnoyarsk 660049 (Russian Federation)

    2017-02-15

    The thin-film solid-state reaction between elemental Ge and Mn across chemically inert Ag layers with thicknesses of (0, 0.3, 1 and 2.2 µm) in Ge/Ag/Mn trilayers was studied for the first time. The initial samples were annealed at temperatures between 50 and 500 °C at 50 °C intervals for 1 h. The initiation temperature of the reaction for Ge/Mn (without a Ag barrier layer) was ~ 120 °C and increased slightly up to ~ 250 °C when the Ag barrier layer thickness increased up to 2.2 µm. In spite of the Ag layer, only the ferromagnetic Mn{sub 5}Ge{sub 3} compound and the Nowotny phase were observed in the initial stage of the reaction after annealing at 500 °C. The cross-sectional studies show that during Mn{sub 5}Ge{sub 3} formation the Ge is the sole diffusing species. The magnetic and cross-sectional transmission electron microscopy (TEM) studies show an almost complete transfer of Ge atoms from the Ge film, via a 2.2 µm Ag barrier layer, into the Mn layer. We attribute the driving force of the long-range transfer to the long-range chemical interactions between reacting Mn and Ge atoms. - Graphical abstract: The direct visualization of the solid state reaction between Mn and Ge across a Ag buffer layer at 500 °C. - Highlights: • The migration of Ge, via an inert 2.2 µm Ag barrier, into a Mn layer. • The first Mn{sub 5}Ge{sub 3} phase was observed in reactions with different Ag layers. • The Ge is the sole diffusing species during Mn{sub 5}Ge{sub 3} formation • The long-range chemical interactions control the Ge atomic transfer.

  20. Structure of MnSi on SiC(0001)

    Science.gov (United States)

    Meynell, S. A.; Spitzig, A.; Edwards, B.; Robertson, M. D.; Kalliecharan, D.; Kreplak, L.; Monchesky, T. L.

    2016-11-01

    We report on the growth and magnetoresistance of MnSi films grown on SiC(0001) by molecular beam epitaxy. The growth resulted in a textured MnSi(111) film with a predominantly [1 1 ¯0 ] MnSi (111 )∥[11 2 ¯0 ] SiC(0001) epitaxial relationship, as demonstrated by transmission electron microscopy, reflection high energy electron diffraction, and atomic force microscopy. The 500 ∘C temperature required to crystallize the film leads to a dewetting of the MnSi layer. Although the sign of the lattice mismatch suggested the films would be under compressive stress, the films acquire an in-plane tensile strain likely driven by the difference in thermal expansion coefficients between the film and substrate during annealing. As a result, the magnetoresistive response demonstrates that the films possess a hard-axis out-of-plane magnetocrystalline anisotropy.

  1. Mn L{sub 2,3}-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li{sub 2}MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kubobuchi, Kei, E-mail: kubobuchi@nissan-arc.co.jp [NISSAN ARC Ltd., 1 Natsushima, Yokosuka 237-0061 (Japan); Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505, Japan. (Japan); Mogi, Masato; Imai, Hideto [NISSAN ARC Ltd., 1 Natsushima, Yokosuka 237-0061 (Japan); Ikeno, Hidekazu [Osaka Prefecture University, 1-2 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8570 (Japan); Tanaka, Isao [Department of Materials Science and Engineering, Kyoto University, Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501 (Japan); Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp [Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505, Japan. (Japan)

    2014-02-03

    The redox reaction of Mn in Li{sub 2}MnO{sub 3} was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L{sub 2,3} X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L{sub 2,3} XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn{sup 4+} to Mn{sup 5+} but can be explained well by the changes of local atomic structures around Mn{sup 4+} due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li{sub 2}MnO{sub 3}.

  2. Mn fraction substitutional site and defects induced magnetism in Mn-implanted 6H-SiC

    Energy Technology Data Exchange (ETDEWEB)

    Bouziane, K., E-mail: Khalid.bouziane@uir.ac.ma [Pôle Energies Renouvelables et Etudes Pétrolières, Université Internationale de Rabat, 11000 – Salé el Jadida, Technopolis (Morocco); Al Azri, M.; Elzain, M. [Department of Physics, College of Science, Sultan Qaboos University, P.O. Box 36, Al-Khodh 123 (Oman); Chérif, S.M. [LSPM (CNRS-UPR 3407), Université Paris, 13-Nord, 99, Avenue Jean Baptiste Clément, 93430 Villetaneuse (France); Mamor, M. [Equipe MSISM, Faculté Poly-Disciplinaire, B.P. 4162 Safi, Université Cadi Ayyad, Marrakech (Morocco); Declémy, A. [Institut P’, CNRS – Université de Poitiers – ENSMA, UPR 3346, SP2MI – Téléport 2, 11 boulevard Marie et Pierre Curie, BP 30179, F-86962 Futuroscope Chasseneuil Cedex (France); Thomé, L. [CSNSM-Orsay, Bât. 108, Université d’Orsay, F-91405 Orsay (France)

    2015-05-25

    Highlights: • Shallow Mn-implanted 6H-SiC crystal. • Correlation between Mn-substitutional site concentration and magnetism. • Correlation between defects nature surrounding Mn site and magnetism. • Correlation of magnetism in Mn-doped SiC to Mn at Si sites and vacancy-related defect. - Abstract: n-type 6H-SiC (0 0 0 1) single crystal substrates were implanted with three fluences of manganese (Mn{sup +}) ions: 5 × 10{sup 15}, 1 × 10{sup 16} and 5 × 10{sup 16} cm{sup −2} with implantation energy of 80 keV at 365 °C to stimulate dynamic annealing. The samples were characterized using Rutherford backscattering channeling spectroscopy (RBS/C), high-resolution X-ray diffraction technique (HRXRD), and Superconducting Quantum Interference Device (SQUID) techniques. Two main defect regions have been identified using RBS/C spectra fitted with the McChasy code combined to SRIM simulations. Intermediate defects depth region is associated with vacancies (D{sub V}) and deeper defect (D{sub N}) essentially related to the Si and C interstitial defects. The defect concentration and the maximum perpendicular strain exhibit similar increasing trend with the Mn{sup +} fluence. Furthermore, the amount of Mn atoms at Si substitutional sites and the corresponding magnetic moment per Mn atom were found to increase with increasing Mn fluence from 0.7 μ{sub B} to 1.7 μ{sub B} and then collapsing to 0.2 μ{sub B}. Moreover, a strong correlation has been found between the magnetic moment and the combination of both large D{sub V}/D{sub N} ratio and high Mn at Si sites. These results are corroborated by our ab initio calculations considering the most stable configurations showing that besides the amount of Mn substituting Si sites, local vacancy-rich environment is playing a crucial role in enhancing the magnetism.

  3. Atomic Layer Deposition of Al2O3-Ga2O3 Alloy Coatings for Li[Ni0.5Mn0.3Co0.2]O2 Cathode to Improve Rate Performance in Li-Ion Battery.

    Science.gov (United States)

    Laskar, Masihhur R; Jackson, David H K; Guan, Yingxin; Xu, Shenzhen; Fang, Shuyu; Dreibelbis, Mark; Mahanthappa, Mahesh K; Morgan, Dane; Hamers, Robert J; Kuech, Thomas F

    2016-04-27

    Metal oxide coatings can improve the electrochemical stability of cathodes and hence, their cycle-life in rechargeable batteries. However, such coatings often impose an additional electrical and ionic transport resistance to cathode surfaces leading to poor charge-discharge capacity at high C-rates. Here, a mixed oxide (Al2O3)1-x(Ga2O3)x alloy coating, prepared via atomic layer deposition (ALD), on Li[Ni0.5Mn0.3Co0.2]O2 (NMC) cathodes is developed that has increased electron conductivity and demonstrated an improved rate performance in comparison to uncoated NMC. A "co-pulsing" ALD technique was used which allows intimate and controlled ternary mixing of deposited film to obtain nanometer-thick mixed oxide coatings. Co-pulsing allows for independent control over film composition and thickness in contrast to separate sequential pulsing of the metal sources. (Al2O3)1-x(Ga2O3)x alloy coatings were demonstrated to improve the cycle life of the battery. Cycle tests show that increasing Al-content in alloy coatings increases capacity retention; whereas a mixture of compositions near (Al2O3)0.5(Ga2O3)0.5 was found to produce the optimal rate performance.

  4. Magnetic domain structure of MnAs thin films as a function of temperature

    International Nuclear Information System (INIS)

    Mizuguchi, Masaki; Manago, Takashi; Akinaga, Hiroyuki; Kuramochi, Hiromi; Okabayashi, Jun

    2003-01-01

    We have investigate magnetic domain structures of MnAs thin films grown on GaAs substrates by a magnetic force microscope. We observed, by an atomic force microscope, rectangular defects along GaAs [110] direction which disperse randomly on the surface of MnAs/GaAs(001). The Curie temperature of MnAs is 45degC, and it is successfully confirmed directly by the variable temperature magnetic force microscope observation. We also investigated magnetic domain structures of MnAs/GaAs(111)B, and no apparent relation was observed between the topographic structure and the magnetic domain structure. (author)

  5. Magnetic exchange interactions in Mn doped ZnSnAs{sub 2} chalcopyrite

    Energy Technology Data Exchange (ETDEWEB)

    Bouhani-Benziane, H.; Sahnoun, O. [Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University of Mascara (Algeria); Sahnoun, M., E-mail: sahnoun_cum@yahoo.fr [Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University of Mascara (Algeria); Department of Chemistry, University of Fribourg (Switzerland); Driz, M. [Laboratoire de Sciences des Matériaux (LSM), University of Sidi Bel Abbes (Algeria); Daul, C. [Department of Chemistry, University of Fribourg (Switzerland)

    2015-12-15

    Accurate ab initio full-potential augmented plane wave (FP-LAPW) electronic calculations within generalized gradient approximation have been performed for Mn doped ZnSnAs{sub 2} chalcopyrites, focusing on their electronic and magnetic properties as a function of the geometry related to low Mn-impurity concentration and the spin magnetic alignment (i.e., ferromagnetic vs antiferromagnetic). As expected, Mn is found to be a source of holes and localized magnetic moments of about 4 µ{sub B} per Mn atom are calculated which are sufficiently large. The defect calculations are firstly performed by replacing a single cation (namely Zn and Sn) with a single Mn atom in the pure chalcopyrite ZnSnAs{sub 2} supercell, and their corresponding formation energies show that the substitution of a Sn atom (rather than Zn) by Mn is strongly favored. Thereafter, a comparison of total energy differences between ferromagnetic (FM) and antiferromagnetic (AFM) are given. Surprisingly, the exchange interaction between a Mn pairs is found to oscillate with the distance between them. Consequently, the AFM alignment is energetically favored in Mn-doped ZnSnAs{sub 2} compounds, except for low impurity concentration associated with lower distances between neighboring Mn impurities, in this case the stabilization of FM increases. Moreover, the ferromagnetic alignment in the Mn-doped ZnSnAs{sub 2} systems behaves half-metallic; the valence band for majority spin orientation is partially filled while there is a gap in the density of states for the minority spin orientation. This semiconducting gap of ~1 eV opened up in the minority channel and is due to the large bonding–antibonding splitting from the p–d hybridization. Our findings suggest that the Mn-doped ZnSnAs{sub 2} chalcopyrites could be a different class of ferromagnetic semiconductors. - Highlights: • ab initio calculations were performed on Mn doped ZnSnAs{sub 2} chalcopyrite. • Substitution of a Sn atom (rather than Zn) by Mn

  6. Electronic band structure study of colossal magnetoresistance in Tl 2Mn 2O 7

    Science.gov (United States)

    Seo, D.-K.; Whangbo, M.-H.; Subramanian, M. A.

    1997-02-01

    The electronic structure of Tl 2Mn 2O 7 was examined by performing tight binding band calculations. The overlap between the Mn t 2g- and Tl 6 s-block bands results in a partial filling of the Tl 6 s-block bands. The associated Fermi surface consists of 12 cigar-shape electron pockets with each electron pocket about {1}/{1000} of the first Brillouin zone in size. The Tl 6 s-block bands have orbital contributions from the Mn atoms, and the carrier density is very low. These are important for the occurrence of a colossal magnetoresistance in Tl 2Mn 2O 7.

  7. Multiferroic BiFeO3-BiMnO3 Nanocheckerboard From First Principles

    OpenAIRE

    Palova, L.; Chandra, P.; Rabe, K. M.

    2010-01-01

    We present a first principles study of an unusual heterostructure, an atomic-scale checkerboard of BiFeO3-BiMnO3, and compare its properties to the two bulk constituent materials, BiFeO3 and BiMnO3. The "nanocheckerboard" is found to have a multiferroic ground state with the desired properties of each constituent: polar and ferrimagnetic due to BiFeO3 and BiMnO3, respectively. The effect of B-site cation ordering on magnetic ordering in the BiFeO3-BiMnO3 system is studied. The checkerboard ge...

  8. Oxygen isotope effect on 55Mn nuclear magnetic shielding in permanganate

    International Nuclear Information System (INIS)

    Haase, A.R.; Lutz, O.; Mueller, M.; Nolle, A.

    1976-01-01

    By Fourier transform NMR spectroscopy the 55 Mn resonance lines of the different permanganate species 55 Mn 16 Osub(4-n) 18 Osub(n) - (n=0,1,2,3,4) have been resolved in aqueous solutions of potassium permanganate. An isotope effect on the Larmor frequency of 55 Mn of (0.599 +- 0.015)ppm to lower frequency was found for the substition of an 16 O atom by an 18 O atom in the permanganate ion. An oxygen exchange rate in the permanganate-water system is given. (orig.) [de

  9. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  10. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  11. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  12. Energy levels of 56Mn

    DEFF Research Database (Denmark)

    Van Assche, P. H. M.; Baader, H. A.; Koch, H. R.

    1971-01-01

    The low-energy spectrum of the 55Mn(n,γ)56 Mn reaction has been studied with a γ-diffraction spectrometer. These data allowed the construction of a level scheme for 56Mn with two previously unobserved doublets. High-energy γ-transitions to the low-energy states have been measured for different...

  13. Hydrogen-atom tunneling through a very high barrier; spontaneous thiol → thione conversion in thiourea isolated in low-temperature Ar, Ne, H2 and D2 matrices.

    Science.gov (United States)

    Rostkowska, Hanna; Lapinski, Leszek; Nowak, Maciej J

    2018-05-23

    Spontaneous thiol → thione hydrogen-atom transfer has been investigated for molecules of thiourea trapped in Ar, Ne, normal-H2 (n-H2) and normal-D2 (n-D2) low-temperature matrices. The most stable thione isomer was the only form of the compound present in the matrices after their deposition. According to MP2/6-311++G(2d,p) calculations, the thiol tautomer should be higher in energy by 62.5 kJ mol-1. This less stable thiol form of the compound was photochemically generated in a thione → thiol process, occurring upon UV irradiation of the matrix. Subsequently, a very slow spontaneous conversion of the thiol tautomer into the thione form was observed for the molecules isolated in Ar, Ne, n-H2 and n-D2 matrices kept at 3.5 K and in the dark. Since the thiol → thione transformation in thiourea is a process involving the dissociation of a chemical bond, the barrier for this hydrogen-atom transfer is very high (104-181 kJ mol-1). Crossing such a high potential-energy barrier at a temperature as low as 3.5 K, is possible only by hydrogen-atom tunneling. The experimentally measured time constants of this tunneling process: 52 h (Ar), 76 h (Ne), 94 h (n-H2) and 94 h (n-D2), do not differ much from one another. Hence, the dependence of the tunneling rate on the matrix environment is not drastic. The progress of the thiol → thione conversion was also monitored for Ar matrices at different temperature: 3.5 K, 9 K and 15 K. For this temperature range, the experiments revealed no detectable temperature dependence of the rate of the tunneling process.

  14. Thermoelectric properties of a Mn substituted synthetic tetrahedrite.

    Science.gov (United States)

    Chetty, Raju; D S, Prem Kumar; Rogl, Gerda; Rogl, Peter; Bauer, Ernst; Michor, Herwig; Suwas, Satyam; Puchegger, Stephan; Giester, Gerald; Mallik, Ramesh Chandra

    2015-01-21

    Tetrahedrite compounds Cu(12-x)Mn(x)Sb4S13 (0 ≤x≤ 1.8) were prepared by solid state synthesis. A detailed crystal structure analysis of Cu10.6Mn1.4Sb4S13 was performed by single crystal X-ray diffraction (XRD) at 100, 200 and 300 K confirming the noncentrosymmetric structure (space group I4[combining macron]3m) of a tetrahedrite. The large atomic displacement parameter of the Cu2 atoms was described by splitting the 12e site into a partially and randomly occupied 24g site (Cu22) in addition to the regular 12e site (Cu21), suggesting a mix of dynamic and static off-plane Cu2 atom disorder. Rietveld powder XRD pattern and electron probe microanalysis revealed that all the Mn substituted samples showed a single tetrahedrite phase. The electrical resistivity increased with increasing Mn due to substitution of Mn(2+) at the Cu(1+) site. The positive Seebeck coefficient for all samples indicates that the dominant carriers are holes. Even though the thermal conductivity decreased as a function of increasing Mn, the thermoelectric figure of merit ZT decreased, because the decrease of the power factor is stronger than the decrease of the thermal conductivity. The maximum ZT = 0.76 at 623 K is obtained for Cu12Sb4S13. The coefficient of thermal expansion 13.5 ± 0.1 × 10(-6) K(-1) is obtained in the temperature range from 460 K to 670 K for Cu10.2Mn1.8Sb4S13. The Debye temperature, Θ(D) = 244 K for Cu10.2Mn1.8Sb4S13, was estimated from an evaluation of the elastic properties. The effective paramagnetic moment 7.45 μB/f.u. for Cu10.2Mn1.8Sb4S13 is fairly consistent with a high spin 3d(5) ground state of Mn.

  15. Atomic physics

    International Nuclear Information System (INIS)

    Armbruster, P.; Beyer, H.; Bosch, F.; Dohmann, H.D.; Kozhuharov, C.; Liesen, D.; Mann, R.; Mokler, P.H.

    1984-01-01

    The heavy ion accelerator UNILAC is well suited to experiments in the field of atomic physics because, with the aid of high-energy heavy ions atoms can be produced in exotic states - that is, heavy atoms with only a few electrons. Also, in close collisions of heavy ions (atomic number Z 1 ) and heavy target atoms (Z 2 ) short-lived quasi-atomic 'superheavy' systems will be formed - huge 'atoms', where the inner electrons are bound in the field of the combined charge Z 1 + Z 2 , which exceeds by far the charge of the known elements (Z <= 109). Those exotic or transient superheavy atoms delivered from the heavy ion accelerator make it possible to study for the first time in a terrestrial laboratory exotic, but fundamental, processes, which occur only inside stars. Some of the basic research carried out with the UNILAC is discussed. This includes investigation of highly charged heavy atoms with the beam-foil method, the spectroscopy of highly charged slow-recoil ions, atomic collision studies with highly ionised, decelerated ions and investigations of super-heavy quasi-atoms. (U.K.)

  16. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.

    2005-01-01

    Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

  17. Anomalous thermal expansion in YMn{sub 2}, Y{sub 6}Mn{sub 23} and YMn{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Gratz, E.; Gurjazkas, D.; Mueller, H.; Kottar, A. [Technische Univ., Vienna (Austria). Inst. fuer Experimentalphysik; Dubenko, I.S.; Granovsky, S.A.; Markosyan, A.S. [Faculty of Physics, M.V. Lomonosov Moscow State Univ., Moscow (Russian Federation)

    1997-07-01

    The thermal expansion coefficient {alpha}(T) of YMn{sub 2}, Y{sub 6}Mn{sub 23} and YMn{sub 12} is presented in the temperature range 4.2-1000 K together with {alpha}(T) of YCo{sub 2} and YNi{sub 2}. The strong variation of {alpha}(T) of the Y-Mn compounds in their paramagnetic state is discussed under the assumption that there exist Mn atoms with different electronic configurations and therefore with different atomic volumes. Changes of the concentration of these different Mn atoms with temperature reveal this anomalous thermal expansion. (orig.). 3 refs.

  18. Ubiquitous atom

    International Nuclear Information System (INIS)

    Spruch, G.M.; Spruch, L.

    1974-01-01

    The fundamentals of modern physics, including the basic physics and chemistry of the atom, elementary particles, cosmology, periodicity, and recent advances, are surveyed. The biology and chemistry of the life process is discussed to provide a background for considering the effects of atomic particles on living things. The uses of atomic power in space travel, merchant shipping, food preservation, desalination, and nuclear clocks are explored. (Pollut. Abstr.)

  19. On the state of Mn in Mn{sub x}Zn{sub 1−x}O nanoparticles and their surface modification with isonipecotic acid

    Energy Technology Data Exchange (ETDEWEB)

    Jiménez-Hernández, L.; Estévez-Hernández, O. [Instituto Politécnico Nacional, Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada, Unidad Legaria, Ciudad México, México (Mexico); Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana (Cuba); Hernández, M.P. [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana (Cuba); Universidad Nacional Autónoma de México (UNAM), Centro de Nanociencias y Nanotecnología (CNyN), Ensenada, Baja California, México (Mexico); Díaz, J.A.; Farías, M.F. [Universidad Nacional Autónoma de México (UNAM), Centro de Nanociencias y Nanotecnología (CNyN), Ensenada, Baja California, México (Mexico); Reguera, E., E-mail: edilso.reguera@gmail.com [Instituto Politécnico Nacional, Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada, Unidad Legaria, Ciudad México, México (Mexico)

    2017-03-15

    Mn-doped ZnO (Mn{sub x}Zn{sub 1−x}O) nanoparticles were synthesized by the co-precipitation method and coated with isonipecotic acid as capping ligand. The structure, composition and morphology of the resulting nanomaterial were investigated by energy disperse X-ray analysis, X-ray diffraction, and transmission electron microscopy data. Such measurements showed that the solid obtained contains 6 at% of Mn and it is formed by a highly crystalline material with 3–5 nm range of crystallite size, and only a small elongation of its cell parameter with respect to undoped ZnO wurtzite unit cell. Information on the state of manganese atom in the Mn{sub x}Zn{sub 1−x}O nanostructures formed was obtained from X-ray photoelectron (XPS) and electron energy loss (EELS) spectroscopies. XPS and EELS spectra are composed of four peaks, corresponding to two species of Mn(II) and signals from Mn(III) and Mn(IV). Such spectral data on the state of Mn in the material studied is consistent with the mapping of Mn distribution observed in recorded transmission electron microscopy images, which reveal presence of clusters of Mn atoms. Only a fraction of doping Mn atoms were found forming a solid solution with the host ZnO structure. The functionalization of the nanoparticles system with Isonipecotic acid shows that this molecule remains anchored to the nanoparticles surface mainly through its N basic site. The availability of free carboxylate groups in the capping molecule was tested by conjugation to type IV horseradish peroxidase. - Graphical abstract: State of Mn atoms in Mn-doped ZnO nanostructures prepared by the precipitation method, their capping with isonipecotic acid and subsequent conjugation to peroxidase. - Highlights: • State of manganese in manganese-doped zinc oxide nanoparticles. • Isonipecotic acid as surface modifier of ZnO nanoparticles. • Peroxidase conjugation to ZnO nanoparticles modified with isonipecotic acid.

  20. Atomic physics

    International Nuclear Information System (INIS)

    Anon.

    1976-01-01

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 2 3 Po, 2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 2 3 Po level of helium-like krypton

  1. (BS-Mn) nanocomposite

    African Journals Online (AJOL)

    Bamboo supported manganese (BS-Mn) nanocomposite was prepared in a single pot system via bottom-up approach using a chemical reduction method. Langmuir surface area, BET surface area, and Single pore surface area were 349.70 m2/g, 218.90 m2/g, and 213.50 m2/g, respectively. The pore size (24.34 Ȧ); pore ...

  2. Polycrystalline Mn-alloyed indium tin oxide films

    International Nuclear Information System (INIS)

    Scarlat, Camelia; Schmidt, Heidemarie; Xu, Qingyu; Vinnichenko, Mykola; Kolitsch, Andreas; Helm, Manfred; Iacomi, Felicia

    2008-01-01

    Magnetic ITO films are interesting for integrating ITO into magneto-optoelectronic devices. We investigated n-conducting indium tin oxide (ITO) films with different Mn doping concentration which have been grown by chemical vapour deposition using targets with the atomic ratio In:Sn:Mn=122:12:0,114:12:7, and 109:12:13. The average film roughness ranges between 30 and 50 nm and XRD patterns revealed a polycrystalline structure. Magnetotransport measurements revealed negative magnetoresistance for all the samples, but high field positive MR can be clearly observed at 5 K with increasing Mn doping concentration. Spectroscopic ellipsometry (SE) has been used to prove the existence of midgap states in the Mn-alloyed ITO films revealing a transmittance less than 80%. A reasonable model for the ca. 250 nm thick Mn-alloyed ITO films has been developed to extract optical constants from SE data below 3 eV. Depending on the Mn content, a Lorentz oscillator placed between 1 and 2 eV was used to model optical absorption below the band gap

  3. Electronic and magnetic properties of MnAu nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Safi 46000 (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O; El moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2014-03-15

    Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles.

  4. Electronic and magnetic properties of MnAu nanoparticles

    International Nuclear Information System (INIS)

    Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O; El moussaoui, H.

    2014-01-01

    Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles

  5. Local moments, exchange interactions, and magnetic order in Mn-doped LaFe2Si2 alloys

    International Nuclear Information System (INIS)

    Turek, I.; Divis, M.; Niznansky, D.; Vejpravova, J.

    2007-01-01

    Formation of local magnetic moments in the intermetallic compound LaFe 2 Si 2 due to doping by a few at% of Mn has been investigated by theoretical and experimental tools. While a number of low-temperature experiments prove appearance of non-zero magnetic moments due to the Mn doping, the measured 57 Fe Moessbauer spectra rule out sizable local moments of Fe atoms. This conclusion is in agreement with results of first-principles electronic structure calculations that yield non-vanishing moments only on Mn atoms. The calculated Mn-Mn exchange interactions are of both signs which indicate a magnetically frustrated ground state, probably with a spin-glass-like arrangement of the Mn moments

  6. Local structure in (MnS)2x(CuInS2)1-x alloys

    International Nuclear Information System (INIS)

    Pietnoczka, A.; Bacewicz, R.; Schorr, S.

    2006-01-01

    Local structure around Mn atoms in (MnS) 2x (CuInS 2 ) 1-x alloys for x≤0.09 has been determined using near-edge and extended X-ray absorption fine structure (XANES and EXAFS) measured at the Mn K-edge. We found that for the Mn concentration up to 9 at% Mn atoms substitute preferentially for indium in the chalcopyrite lattice. The Mn-S bond length is 2.43±0.015 Aa, and is about 2% shorter than the In-S bond length. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  7. Atomistic growth phenomena of reactively sputtered RuO2 and MnO2 thin films

    International Nuclear Information System (INIS)

    Music, Denis; Bliem, Pascal; Geyer, Richard W.; Schneider, Jochen M.

    2015-01-01

    We have synthesized RuO 2 and MnO 2 thin films under identical growth conditions using reactive DC sputtering. Strikingly different morphologies, namely, the formation of RuO 2 nanorods and faceted, nanocrystalline MnO 2 , are observed. To identify the underlying mechanisms, we have carried out density functional theory based molecular dynamics simulations of the growth of one monolayer. Ru and O 2 molecules are preferentially adsorbed at their respective RuO 2 ideal surface sites. This is consistent with the close to defect free growth observed experimentally. In contrast, Mn penetrates the MnO 2 surface reaching the third subsurface layer and remains at this deep interstitial site 3.10 Å below the pristine surface, resulting in atomic scale decomposition of MnO 2 . Due to this atomic scale decomposition, MnO 2 may have to be renucleated during growth, which is consistent with experiments

  8. Silica-coated La.sub.0.75./sub.Sr.sub.0.25./sub.MnO.sub.3./sub. nanoparticles for magnetically driven DNA isolation

    Czech Academy of Sciences Publication Activity Database

    Trachtová, Š.; Kaman, Ondřej; Španová, A.; Veverka, Pavel; Pollert, Emil; Rittich, B.

    2011-01-01

    Roč. 34, č. 21 (2011), s. 3077-3082 ISSN 1615-9306 R&D Projects: GA AV ČR KAN200200651 Institutional research plan: CEZ:AV0Z10100521 Keywords : DNA isolation * lanthanum manganese perovskite * nanoparticles Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.733, year: 2011

  9. Linking Mn(II)-oxidizing bacteria to natural attenuation at a former U mining site

    Science.gov (United States)

    Akob, D.; Bohu, T.; Beyer, A.; Schäffner, F.; Händel, M.; Johnson, C.; Merten, D.; Büchel, G.; Totsche, K.; Küsel, K.

    2012-04-01

    Uranium mining near Ronneburg, Germany resulted in widespread environmental contamination with acid mine drainage (AMD) and high concentrations of heavy metals and radionuclides. Despite physical remediation of the area, groundwater is still a source of heavy metal contaminants, e.g., Cd, Ni, Co, Cu and Zn, to nearby ecosystems. However, natural attenuation of heavy metals is occurring in Mn oxide rich soils and sediments ranging in pH from 5 to 7. While microorganisms readily oxidize Mn(II) and precipitate Mn oxides at pH ~7 under oxic conditions, few studies describe Mn(II)-oxidizing bacteria (MOB) at pH ~5 and/or in the presence of heavy metals. In this study we (1) isolated MOB from the contaminated Ronneburg area at pH 5.5 and 7 and (2) evaluated the biological formation of Mn oxides. We isolated nine MOB strains at pH 7 (members of the Proteobacteria, Actinobacteria, Bacteroidetes, and Firmicutes phyla) and a single isolate at pH 5.5 (Oxalobacteraceae isolate AB_14, within the β-Proteobacteria). LA-ICP-MS showed that all isolates accumulated Mn and Fe in their biomass. However, the Oxalobacteraceae isolate AB_14 oxidizes more Mn without additional Fe in the medium. Preliminary FTIR analysis indicated that all isolates formed precipitates, which showed absorption bands that were characteristic for birnessite. High resolution TEM showed variable morphology of precipitates and EDS confirmed the presence of Mn oxides. Isolate AB_14 was not surrounded with precipitates whereas our Actinobacteria isolate AB_18 was encrusted with Mn oxides. Electron diffraction is currently being used to confirm the presence of birnessite and other Mn oxide phases. This, the first known report of any organism capable of Mn oxidation at low pH, demonstrated that MOB can be involved in the natural attenuation of both moderately acidic and neutral pH soils and sediments via the formation of biogenic Mn oxides. Future work will fully evaluate the minerals formed in this process as well

  10. Hierarchically porous MnO2 microspheres doped with homogeneously distributed Fe3O4 nanoparticles for supercapacitors.

    Science.gov (United States)

    Zhu, Jian; Tang, Shaochun; Xie, Hao; Dai, Yuming; Meng, Xiangkang

    2014-10-22

    Hierarchically porous yet densely packed MnO2 microspheres doped with Fe3O4 nanoparticles are synthesized via a one-step and low-cost ultrasound assisted method. The scalable synthesis is based on Fe(2+) and ultrasound assisted nucleation and growth at a constant temperature in a range of 25-70 °C. Single-crystalline Fe3O4 particles of 3-5 nm in diameter are homogeneously distributed throughout the spheres and none are on the surface. A systematic optimization of reaction parameters results in isolated, porous, and uniform Fe3O4-MnO2 composite spheres. The spheres' average diameter is dependent on the temperature, and thus is controllable in a range of 0.7-1.28 μm. The involved growth mechanism is discussed. The specific capacitance is optimized at an Fe/Mn atomic ratio of r = 0.075 to be 448 F/g at a scan rate of 5 mV/s, which is nearly 1.5 times that of the extremely high reported value for MnO2 nanostructures (309 F/g). Especially, such a structure allows significantly improved stability at high charging rates. The composite has a capacitance of 367.4 F/g at a high scan rate of 100 mV/s, which is 82% of that at 5 mV/s. Also, it has an excellent cycling performance with a capacitance retention of 76% after 5000 charge/discharge cycles at 5 A/g.

  11. Mn bioavailability by polarized Caco-2 cells: comparison between Mn gluconate and Mn oxyprolinate

    Directory of Open Access Journals (Sweden)

    Fulgenzi Alessandro

    2011-07-01

    Full Text Available Abstract Background Micronutrient inadequate intake is responsible of pathological deficiencies and there is a need of assessing the effectiveness of metal supplementation, frequently proposed to rebalance poor diets. Manganese (Mn is present in many enzymatic intracellular systems crucial for the regulation of cell metabolism, and is contained in commercially available metal supplements. Methods We compared the effects of two different commercial Mn forms, gluconate (MnGluc and oxyprolinate (MnOxP. For this purpose we used the polarized Caco-2 cells cultured on transwell filters, an established in vitro model of intestinal epithelium. Since micronutrient deficiency may accelerate mitochondrial efficiency, the mitochondrial response of these cells, in the presence of MnGluc and MnOxP, by microscopy methods and by ATP luminescence assay was used. Results In the presence of both MnOxP and MnGluc a sustained mitochondrial activity was shown by mitoTraker labeling (indicative of mitochondrial respiration, but ATP intracellular content remained comparable to untreated cells only in the presence of MnOxP. In addition MnOxP transiently up-regulated the antioxidant enzyme Mn superoxide dismutase more efficiently than MnGluc. Both metal treatments preserved NADH and βNADPH diaphorase oxidative activity, avoided mitochondrial dysfunction, as assessed by the absence of a sustained phosphoERK activation, and were able to maintain cell viability. Conclusions Collectively, our data indicate that MnOxP and MnGluc, and primarily the former, produce a moderate and safe modification of Caco-2 cell metabolism, by activating positive enzymatic mechanisms, thus could contribute to long-term maintenance of cell homeostasis.

  12. Atomic physics

    CERN Document Server

    Born, Max

    1969-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  13. Early Atomism

    Indian Academy of Sciences (India)

    https://www.ias.ac.in/article/fulltext/reso/015/10/0905-0925. Keywords. Atomic theory; Avogadro's hypothesis; atomic weights; periodic table; valence; molecular weights; molecular formula; isomerism. Author Affiliations. S Ramasesha1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, ...

  14. Atom spectroscopy

    International Nuclear Information System (INIS)

    Kodling, K.

    1981-01-01

    Experiments on atom photoabsorption spectroscopy using synchrotron radiation in the 10-1000 eV range are reviewed. Properties of the necessary synchrotron radiation and the experiment on absorption spectroscopy are briefly described. Comparison with other spectroscopy methods is conducted. Some data on measuring photoabsorption, photoelectron emission and atom mass spectra are presented [ru

  15. Exotic atoms

    International Nuclear Information System (INIS)

    Horvath, D.; Lambrecht, R.M.

    1984-01-01

    This bibliography on exotic atoms covers the years 1939 till 1982. The annual entries are headed by an introduction describing the state of affairs of the branch of science and listing the main applications in quantum electrodynamics, particle physics, nuclear physics, atomic physics, chemical physics and biological sciences. The bibliography includes an author index and a subject index. (Auth.)

  16. The Paramagnetism of Small Amounts of Mn Dissolved in Cu-Al and Cu-Ge Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Myers, H P; Westin, R

    1963-06-15

    Previous measurements of the valency of Mn in Cu-Zn alloys have been confirmed by measurements with the isoelectronic Cu-Al and Cu-Ge alloys as matrices for Mn. The valency, having the value i in pure copper, decreases slightly with increasing electron to atom ratio attaining the values 0. 9 and 0. 8 at the limiting composition in the Al and Ge alloys respectively. The apparent size of Mn in these alloys is discussed.

  17. The Paramagnetism of Small Amounts of Mn Dissolved in Cu-Al and Cu-Ge Alloys

    International Nuclear Information System (INIS)

    Myers, H.P.; Westin, R.

    1963-06-01

    Previous measurements of the valency of Mn in Cu-Zn alloys have been confirmed by measurements with the isoelectronic Cu-Al and Cu-Ge alloys as matrices for Mn. The valency, having the value i in pure copper, decreases slightly with increasing electron to atom ratio attaining the values 0. 9 and 0. 8 at the limiting composition in the Al and Ge alloys respectively. The apparent size of Mn in these alloys is discussed

  18. Study of Te Inclusions in CdMnTe Crystals for Nuclear Detector Applications

    International Nuclear Information System (INIS)

    Babalola, O.S.; Bolotnikov, A.; Groza, M.; Hossain, A.; Egarievwe, S.; James, R.; Burger, A.

    2009-01-01

    The concentration, size and spatial distribution of Te inclusions in the bulk of CdMnTe crystals mined from two batches of ingots were studied. An isolated planar layer decorated with Te inclusions was identified in CdMnTe crystals from the second ingot. The internal electric field of a CMT crystal was probed by infrared (IR) imaging employing Pockels electro-optic effect. The effect of an isolated plane of Te inclusions on the internal electric-field distribution within the CdMnTe crystal was studied. Space charge accumulation around the plane of Te inclusions was observed, which was found to be higher when the detector was reverse-biased. The effects of the plane of Te inclusions on the electric-field distribution within the CdMnTe crystal, and the quality of CdMnTe crystals for nuclear detector applications are discussed.

  19. Probing the random distribution of half-metallic Co2Mn1-xFexSi Heusler alloys

    NARCIS (Netherlands)

    Wurmehl, S.; Kohlhepp, J.T.; Swagten, H.J.M.; Koopmans, B.; Wójcik, M.; Balke, B.; Blum, C.G.F.; Ksenofontov, V.; Fecher, G.H.; Felser, C.

    2007-01-01

    Co2Mn1-xFexSi Heusler alloys crystallize in the L21 structure. This structure type requires random distribution of Mn and Fe in case of the mixed alloys. The spin echo nuclear magnetic resonance (NMR) technique probes the direct local environments of the active atoms and is thus able to resolve next

  20. Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Ikram Un Nabi Lone; Sheik Sirajuddeen M Mohamed, E-mail: msheiksiraj@bsauniv.ac.in; Shameem Banu, I.B.; Sathik Basha, S.

    2017-05-01

    Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr{sub 0.875}NSb{sub 0.125}. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds. - Highlights: • Mn and Sb doped Chromium Nitride. • Structural properties. • Magnetic properties. • Elastic properties.

  1. Ferrimagnetic-antiferromagnetic phase transition in Mn2–xCrxSb : Electronic structure and electrical and magnetic properties

    NARCIS (Netherlands)

    Wijngaard, Jan; Haas, C.; Groot, R.A. de

    1992-01-01

    Self-consistent spin-polarized energy-band calculations have been performed for Mn2Sb for a ferrimagnetic (FI), ferromagnetic (F), and antiferromagnetic (AF) spin alignment. The calculated local moments on the two types of Mn atoms are in agreement with values obtained from neutron diffraction for

  2. Effect of Coulomb Correlation on the Magnetic Properties of Mn Clusters.

    Science.gov (United States)

    Huang, Chengxi; Zhou, Jian; Deng, Kaiming; Kan, Erjun; Jena, Puru

    2018-05-03

    In spite of decades of research, a fundamental understanding of the unusual magnetic behavior of small Mn clusters remains a challenge. Experiments show that Mn 2 is antiferromagnetic while small clusters containing up to five Mn atoms are ferromagnetic with magnetic moments of 5 μ B /atom and become ferrimagnetic as they grow further. Theoretical studies based on density functional theory (DFT), however, find Mn 2 to be ferromagnetic, with ferrimagnetic order setting in at different sizes that depend upon the computational methods used. While quantum chemical techniques correctly account for the antiferromagnetic ground state of Mn 2 , they are computationally too demanding to treat larger clusters, making it difficult to understand the evolution of magnetism. These studies clearly point to the importance of correlation and the need to find ways to treat it effectively for larger clusters and nanostructures. Here, we show that the DFT+ U method can be used to account for strong correlation. We determine the on-site Coulomb correlation, Hubbard U self-consistently by using the linear response theory and study its effect on the magnetic coupling of Mn clusters containing up to five atoms. With a calculated U value of 4.8 eV, we show that the ground state of Mn 2 is antiferromagnetic with a Mn-Mn distance of 3.34 Å, which agrees well with the electron spin resonance experiment. Equally important, we show that on-site Coulomb correlation also plays an important role in the evolution of magnetic coupling in larger clusters, as the results differ significantly from standard DFT calculations. We conclude that for a proper understanding of magnetism of Mn nanostructures (clusters, chains, and layers) one must take into account the effect of strong correlation.

  3. Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study

    Science.gov (United States)

    Lu, Zhansheng; Lv, Peng; Ma, Dongwei; Yang, Xinwei; Li, Shuo; Yang, Zongxian

    2018-02-01

    As one of the prominent applications in intelligent systems, gas sensing technology has attracted great interest in both industry and academia. In the current study, the pristine graphyne (GY) without and with a single Mn atom is investigated to detect the gas molecules (CO, CH4, CO2, NH3, NO and O2). The pristine GY is promising to detect O2 molecules because of its chemical adsorption on GY with large electron transfer. The great stability of the Mn/GY is found, and the Mn atom prefers to anchor at the alkyne ring as a single atom. Upon single Mn atom anchoring, the sensitivity and selectivity of GY based gas sensors is significantly improved for various molecules, except CH4. The recovery time of the Mn/GY after detecting the gas molecules may help to appraise the detection efficiency for the Mn/GY. The current study will help to understand the mechanism of detecting the gas molecules, and extend the potentially fascinating applications of GY-based materials.

  4. Atomic fusion, Gerrard atomic fusion

    International Nuclear Information System (INIS)

    Gerrard, T.H.

    1980-01-01

    In the approach to atomic fusion described here the heat produced in a fusion reaction, which is induced in a chamber by the interaction of laser beams and U.H.F. electromagnetic beams with atom streams, is transferred to a heat exchanger for electricity generation by a coolant flowing through a jacket surrounding the chamber. (U.K.)

  5. X-Band Electron Paramagnetic Resonance Comparison of Mononuclear Mn(IV)-oxo and Mn(IV)-hydroxo Complexes and Quantum Chemical Investigation of Mn(IV) Zero-Field Splitting.

    Science.gov (United States)

    Leto, Domenick F; Massie, Allyssa A; Colmer, Hannah E; Jackson, Timothy A

    2016-04-04

    X-band electron paramagnetic resonance (EPR) spectroscopy was used to probe the ground-state electronic structures of mononuclear Mn(IV) complexes [Mn(IV)(OH)2(Me2EBC)](2+) and [Mn(IV)(O)(OH)(Me2EBC)](+). These compounds are known to effect C-H bond oxidation reactions by a hydrogen-atom transfer mechanism. They provide an ideal system for comparing Mn(IV)-hydroxo versus Mn(IV)-oxo motifs, as they differ by only a proton. Simulations of 5 K EPR data, along with analysis of variable-temperature EPR signal intensities, allowed for the estimation of ground-state zero-field splitting (ZFS) and (55)Mn hyperfine parameters for both complexes. From this analysis, it was concluded that the Mn(IV)-oxo complex [Mn(IV)(O)(OH)(Me2EBC)](+) has an axial ZFS parameter D (D = +1.2(0.4) cm(-1)) and rhombicity (E/D = 0.22(1)) perturbed relative to the Mn(IV)-hydroxo analogue [Mn(IV)(OH)2(Me2EBC)](2+) (|D| = 0.75(0.25) cm(-1); E/D = 0.15(2)), although the complexes have similar (55)Mn values (a = 7.7 and 7.5 mT, respectively). The ZFS parameters for [Mn(IV)(OH)2(Me2EBC)](2+) were compared with values obtained previously through variable-temperature, variable-field magnetic circular dichroism (VTVH MCD) experiments. While the VTVH MCD analysis can provide a reasonable estimate of the magnitude of D, the E/D values were poorly defined. Using the ZFS parameters reported for these complexes and five other mononuclear Mn(IV) complexes, we employed coupled-perturbed density functional theory (CP-DFT) and complete active space self-consistent field (CASSCF) calculations with second-order n-electron valence-state perturbation theory (NEVPT2) correction, to compare the ability of these two quantum chemical methods for reproducing experimental ZFS parameters for Mn(IV) centers. The CP-DFT approach was found to provide reasonably acceptable values for D, whereas the CASSCF/NEVPT2 method fared worse, considerably overestimating the magnitude of D in several cases. Both methods were poor in

  6. Superradiators created atom by atom

    Science.gov (United States)

    Meschede, Dieter

    2018-02-01

    High radiation rates are usually associated with macroscopic lasers. Laser radiation is “coherent”—its amplitude and phase are well-defined—but its generation requires energy inputs to overcome loss. Excited atoms spontaneously emit in a random and incoherent fashion, and for N such atoms, the emission rate simply increases as N. However, if these atoms are in close proximity and coherently coupled by a radiation field, this microscopic ensemble acts as a single emitter whose emission rate increases as N2 and becomes “superradiant,” to use Dicke's terminology (1). On page 662 of this issue, Kim et al. (2) show the buildup of coherent light fields through collective emission from atomic radiators injected one by one into a resonator field. There is only one atom ever in the cavity, but the emission is still collective and superradiant. These results suggest another route toward thresholdless lasing.

  7. Magnetic structure of the YbMn2SbBi compound

    International Nuclear Information System (INIS)

    Morozkin, A.V.; Manfrinetti, P.

    2011-01-01

    Graphical abstract: Display Omitted Research highlights: → A neutron diffraction investigation in zero applied field of La 2 O 2 S-type YbMn 2 SbBi shows antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. → Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). → Below 112(3) K, the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. → The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions. - Abstract: A neutron diffraction investigation has been carried out on the trigonal La 2 O 2 S-type (hP5, space group P3-bar ml, No. 164; also CaAl 2 Si 2 -type) YbMn 2 SbBi intermetallic compound. The YbMn 2 SbBi presents antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). Below 112(3) K, the ferromagnetic components of Yb and Mn begin to develop, and the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions.

  8. Atomic interferometry

    International Nuclear Information System (INIS)

    Baudon, J.; Robert, J.

    2004-01-01

    Since the theoretical works of L. De Broglie (1924) and the famous experiment of Davisson and Germer (1927), we know that a wave is linked with any particle of mass m by the relation λ = h/(mv), where λ is the wavelength, v the particle velocity and h is the Planck constant. The basic principle of the interferometry of any material particle, atom, molecule or aggregate is simple: using a simple incident wave, several mutually consistent waves (with well-defined relative phases) are generated and controllable phase-shifts are introduced between them in order to generate a wave which is the sum of the previous waves. An interference figure is obtained which consists in a succession of dark and bright fringes. The atomic interferometry is based on the same principle but involves different techniques, different wave equations, but also different beams, sources and correlations which are described in this book. Because of the small possible wavelengths and the wide range of possible atomic interactions, atomic interferometers can be used in many domains from the sub-micron lithography to the construction of sensors like: inertial sensors, gravity-meters, accelerometers, gyro-meters etc. The first chapter is a preliminary study of the space and time diffraction of atoms. The next chapters is devoted to the description of slit, light separation and polarization interferometers, and the last chapter treats of the properties of Bose-Einstein condensates which are interesting in atomic interferometry. (J.S.)

  9. Structural characterization of Mn implanted AlInN

    Energy Technology Data Exchange (ETDEWEB)

    Majid, Abdul; Ali, Akbar [Advance Materials Physics Laboratory, Quaid-i-Azam University, Islamabad (Pakistan); Zhu, J J; Wang, Y T [State Key Laboratory on Integrated Optoelectronics, Institute of Semiconductor, Chinese Academy of Sciences, Beijing 100083 (China)], E-mail: abdulmajid40@yahoo.com, E-mail: akbar@qau.edu.pk

    2008-06-07

    AlInN/GaN thin films were implanted with Mn ions and subsequently annealed isochronically at 750 and 850 deg. C. X-ray diffraction and Rutherford backscattering spectroscopy (RBS) techniques were employed to study the microstructural properties of the implanted/annealed samples. The effect of annealing on implantation-induced strain in thin films has been studied in detail. The strain was found to increase with dose until it reached a saturation value and after that it started decreasing with a further increase in the dose. RBS measurements indicated the atomic diffusion of In, Al, Ga and Mn in implanted samples. The in- and out-diffusion of atoms has been observed after annealing at 750 deg. C and 850 deg. C, respectively. Strong decomposition of the samples took place when annealed at 850 deg. C.

  10. Structural characterization of Mn implanted AlInN

    International Nuclear Information System (INIS)

    Majid, Abdul; Ali, Akbar; Zhu, J J; Wang, Y T

    2008-01-01

    AlInN/GaN thin films were implanted with Mn ions and subsequently annealed isochronically at 750 and 850 deg. C. X-ray diffraction and Rutherford backscattering spectroscopy (RBS) techniques were employed to study the microstructural properties of the implanted/annealed samples. The effect of annealing on implantation-induced strain in thin films has been studied in detail. The strain was found to increase with dose until it reached a saturation value and after that it started decreasing with a further increase in the dose. RBS measurements indicated the atomic diffusion of In, Al, Ga and Mn in implanted samples. The in- and out-diffusion of atoms has been observed after annealing at 750 deg. C and 850 deg. C, respectively. Strong decomposition of the samples took place when annealed at 850 deg. C

  11. Atomic politics

    International Nuclear Information System (INIS)

    Skogmar, G.

    1979-01-01

    The authors basic point is that the military and civil sides of atomic energy cannot be separated. The general aim of the book is to analyze both the military and civil branches, and the interdependence between them, of American foreign policy in the atomic field. Atomic policy is seen as one of the most important imstruments of foreign policy which, in turn, is seen against the background of American imperialism in general. Firstly, the book investigates the most important means by which the United States has controlled the development in the nuclear field in other countries. These means include influencing the conditions of access to nuclear resources of various kinds, influencing the flow of technical-economic information and influencing international organizations and treaties bearing on atomic energy. The time period treated is 1945-1973. 1973 is chosen as the end-year of the study mainly because of the new conditions in the whole energy field initiated by the oil crisis in that year. The sources of the empirical work are mainly hearings before the Joint Committee on Atomic Energy of the U.S. Congress and legal material of various kinds. Secondly, the goals of the American policy are analyzed. The goals identified are armament effect, non-proliferation (horizontal), sales, and energy dependence. The relation between the main goals is discussed.The discussion is centered on the interdependence between the military and the civil aspects, conflict and coincidence of various goals, the relation between short-term and long-term goals, and the possibilities of using one goal as pretext for another. Thirdly, some causes of the changes in the atomic policy around 1953 and 1963 are identified. These are the strategic balance, the competitive situation, the capacity (of the American atomic productive apparatus), and the nuclear technological stage. The specific composition of these four factors at the two time-points can explain the changes of policy. (author)

  12. Magnetic excitations in CuMn spin-glass alloys

    International Nuclear Information System (INIS)

    Tsunoda, Y.; Kunitomi, N.; Cable, J.W.

    1985-01-01

    Recent neutron scattering measurements have helped to clarify two important features of CuMn spin glasses. Murani and co-workers have studied the dynamical behavior of spin-glass systems and have observed characteristic ferromagnetic spin correlations with a broad distribution of relaxation times and a dynamical freezing process. By means of the polarization analysis technique, Cable and co-workers have observed the coexistence of two types of magnetic short-range order (MSRO): one is a modulated-spin structure, and the other is a ferromagnetic cluster associated with the atomic short-range order (ASRO). These ordered regions produce diffraction maxima which are found at the (1 1/2 +/- delta 0) and the (1 1/2 0) reciprocal lattice points, respectively. Both of these observations seem to be essential for understanding the CuMn spin-glass system. However, the physical relationship of these properties is not yet understood. The authors have studied the inelastic scattering of neutrons around the magnetic diffuse peak positions of a Cu/sub 78.7/Mn/sub 21.3/ single crystal. The spin-glass freezing temperature of a CuMn alloy with this Mn concentration is estimated to be T/sub f/ approx. 90 K. Most of the data were taken by scanning along the [0 1 0] direction from the (1 0 0) to the (1 1 0) reciprocal lattice points

  13. Element selective detection of molecular species applying chromatographic techniques and diode laser atomic absorption spectrometry.

    Science.gov (United States)

    Kunze, K; Zybin, A; Koch, J; Franzke, J; Miclea, M; Niemax, K

    2004-12-01

    Tunable diode laser atomic absorption spectroscopy (DLAAS) combined with separation techniques and atomization in plasmas and flames is presented as a powerful method for analysis of molecular species. The analytical figures of merit of the technique are demonstrated by the measurement of Cr(VI) and Mn compounds, as well as molecular species including halogen atoms, hydrogen, carbon and sulfur.

  14. Stability and electronic properties of Cd0.75Mn0.25S and Cd0.75Mn0.25Se in B3 phase

    Energy Technology Data Exchange (ETDEWEB)

    Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab (India); Kumar, Ranjan [Panjab University, Department of Physics, Chandigarh (India)

    2015-08-15

    We studied the structural, elastic, spin-polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd{sub 1-x}Mn{sub x}S and Cd{sub 1-x} Mn{sub x}Se in zinc blende phase (B3) for x = 0.25 using ab initio method. The calculations were performed by using density functional theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation. Calculated electronic band structures and magnetic properties of Cd{sub 1-x}Mn{sub x}S are discussed in terms of contribution of Mn 3d{sup 5} 4s{sup 2}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbitals. The total magnetic moment is found to be 5.00 μ{sub b} for Cd{sub 1-x}Mn{sub x}S and Cd{sub 1-x}Mn{sub x}Se at x = 0.25. This value indicates that Mn atom adds no hole carrier to the perfect CdS crystal. We determine the spin-exchange splitting energies produced by Mn 3d states, s-d exchange constant N{sub 0}α, and p-d exchange constant N{sub 0}β. We found that Mn-doped systems are ferromagnetic. Calculated results are in good agreement with previous studies. (orig.)

  15. Heteroepitaxial Growth of Ferromagnetic MnSb(0001) Films on Ge/Si(111) Virtual Substrates.

    Science.gov (United States)

    Burrows, Christopher W; Dobbie, Andrew; Myronov, Maksym; Hase, Thomas P A; Wilkins, Stuart B; Walker, Marc; Mudd, James J; Maskery, Ian; Lees, Martin R; McConville, Christopher F; Leadley, David R; Bell, Gavin R

    2013-11-06

    Molecular beam epitaxial growth of ferromagnetic MnSb(0001) has been achieved on high quality, fully relaxed Ge(111)/Si(111) virtual substrates grown by reduced pressure chemical vapor deposition. The epilayers were characterized using reflection high energy electron diffraction, synchrotron hard X-ray diffraction, X-ray photoemission spectroscopy, and magnetometry. The surface reconstructions, magnetic properties, crystalline quality, and strain relaxation behavior of the MnSb films are similar to those of MnSb grown on GaAs(111). In contrast to GaAs substrates, segregation of substrate atoms through the MnSb film does not occur, and alternative polymorphs of MnSb are absent.

  16. Pseudo Dirac dispersion in Mn-intercalated graphene on SiC

    KAUST Repository

    Kahaly, M. Upadhyay

    2013-07-01

    The atomic and electronic structures of bulk C6Mn, bulk C 8Mn, and Mn-intercalated graphene on SiC(0 0 0 1) and SiC(0001̄) are investigated by density functional theory. We find for both configurations of Mn-intercalated graphene a nonmagnetic state, in agreement with the experimental situation for SiC(0 0 0 1), and explain this property. The electronic structures around the Fermi energy are dominated by Dirac-like cones at energies consistent with data from angular resolved photoelectron spectroscopy [Gao et al., ACS Nano. 6 (2012) 6562]. However, our results demonstrate that the corresponding states trace back to hybridized Mn d orbitals, and not to the graphene. © 2013 Elsevier B.V. All rights reserved.

  17. Pseudo Dirac dispersion in Mn-intercalated graphene on SiC

    KAUST Repository

    Kahaly, M. Upadhyay; Kaloni, Thaneshwor P.; Schwingenschlö gl, Udo

    2013-01-01

    The atomic and electronic structures of bulk C6Mn, bulk C 8Mn, and Mn-intercalated graphene on SiC(0 0 0 1) and SiC(0001̄) are investigated by density functional theory. We find for both configurations of Mn-intercalated graphene a nonmagnetic state, in agreement with the experimental situation for SiC(0 0 0 1), and explain this property. The electronic structures around the Fermi energy are dominated by Dirac-like cones at energies consistent with data from angular resolved photoelectron spectroscopy [Gao et al., ACS Nano. 6 (2012) 6562]. However, our results demonstrate that the corresponding states trace back to hybridized Mn d orbitals, and not to the graphene. © 2013 Elsevier B.V. All rights reserved.

  18. Atomic secrecy

    International Nuclear Information System (INIS)

    Sweet, W.

    1979-01-01

    An article, The H-Bomb Secret: How We Got It, Why We're Telling It, by Howard Morland was to be published in The Progressive magazine in February, 1979. The government, after learning of the author's and the editors' intention to publish the article and failing to persuade them to voluntarily delete about 20% of the text and all of the diagrams showing how an H-bomb works, requested a court injunction against publication. Acting under the Atomic Energy Act of 1954, US District Court Judge Robert W. Warren granted the government's request on March 26. Events dealing with the case are discussed in this publication. Section 1, Progressive Hydrogen Bomb Case, is discussed under the following: Court Order Blocking Magazine Report; Origins of the Howard Morland Article; Author's Motives, Defense of Publication; and Government Arguments Against Disclosure. Section 2, Access to Atomic Data Since 1939, contains information on need for secrecy during World War II; 1946 Atomic Energy Act and its effects; Soviet A-Bomb and the US H-Bomb; and consequences of 1954 Atomic Energy Act. Section 3, Disputed Need for Atomic Secrecy, contains papers entitled: Lack of Studies on H-Bomb Proliferation; Administration's Position on H-Bombs; and National Security Needs vs Free Press

  19. Effect of disorder on the magnetic properties of cubic Mn2RuxGa compounds: A first-principles study

    International Nuclear Information System (INIS)

    Galanakis, I.; Özdoğan, K.; Şaşıoğlu, E.; Blügel, S.

    2014-01-01

    We perform first-principles electronic structure calculations to explain the anomalous magnetic behavior of the Mn 2 Ru x Ga compounds upon Ru doping as shown experimentally recently by Kurt et al. [Phys. Rev. Lett. 112, 027201 (2014)]. Our results suggest that disorder caused by the distribution of the Mn and Ru atoms at various sites reproduces the experimental data. All compounds present antiparallel alignment of the neighboring Mn magnetic moments and, with the exception of Mn 2 RuGa, none of them presents half metallic behavior.

  20. Spatial structure of single and interacting Mn acceptors in GaAs

    Science.gov (United States)

    Koenraad, Paul

    2005-03-01

    Ferromagnetic semiconductors such as Ga1-xMnxAs are receiving a lot of attention at the moment because of their application in spintronic devices. However, despite intense study of deep acceptors in III-V semiconductors such as MnGa, little information has been obtained on their electronic properties at the atomic scale. Yet the spatial shape of the Mn acceptor state will influence the hole-mediated Mn-Mn coupling and thus all of the magnetic properties of ferromagnetic semiconductors such as Ga1-xMnxAs. This study presents an experimental and theoretical description of the spatial symmetry of the Mn acceptor wave-function in GaAs. We present measurements of the spatial mapping of the anisotropic wavefunction of a hole localized at a Mn acceptor. To achieve this, we have used the STM tip not only to image the Mn acceptor but also to manipulate its charge state A^0/A^- at room temperature. Within an envelope function effective mass model (EFM) the anisotropy in the acceptor wave-function can be traced to the influence of the cubic symmetry of the GaAs crystal which selects specific d-states that mix into the ground state due to the spin-orbit interaction in the valence band. Comparison with calculations based on a tight-binding model (TBM) for the Mn acceptor structure supports this conclusion. Using the same experimental and theoretical approach we furthermore explored the interaction between Mn acceptors directly by analyzing close Mn-Mn pairs, which were separated by less than 2 nm. We will discuss some implications of these results for Mn delta-doped layers grown on differently oriented growth surfaces.

  1. Anaerobic ammonium oxidation mediated by Mn-oxides: from sediment to strain level.

    Science.gov (United States)

    Javanaud, Cedric; Michotey, Valerie; Guasco, Sophie; Garcia, Nicole; Anschutz, Pierre; Canton, Mathieu; Bonin, Patricia

    2011-11-01

    Nitrite and (29)N(2) productions in slurry incubations of anaerobically sediment after (15)NO(3) or (15)NH(4) labelling in the presence of Mn-oxides suggested that anaerobic Mn-oxides mediated nitrification coupled with denitrification in muddy intertidal sediments of Arcachon Bay (SW Atlantic French coast). From this sediment, bacterial strains were isolated and physiologically characterized in terms of Mn-oxides and nitrate reduction as well as potential anaerobic nitrification. One of the isolated strain, identified as Marinobacter daepoensis strain M4AY14, was a denitrifier. Nitrous oxide production by this strain was demonstrated in the absence of nitrate and with Mn-oxides and NH(4) amendment, giving indirect proof of anaerobic nitrate or nitrite production. Anaerobic Mn-oxide-mediated nitrification was confirmed by (29)N(2) production in the presence of (15)NO(3) and (14)NH(4) under denitrifying conditions. Anaerobic nitrification by M4AY14 seemed to occur only in the absence of nitrate, or at nitrate levels lower than that of Mn-oxides. Most of the other isolates were affiliated with the Shewanella genus and were able to use both nitrate and Mn-oxides as electron acceptors. When both electron acceptors were present, whatever their concentrations, nitrate and Mn-oxide reduction co-occurred. These data indicate that bacterial Mn-oxide reduction could be an important process in marine sediments with low oxygen concentrations, and demonstrate for the first time the role of bacteria in anaerobic Mn-mediated nitrification. Copyright © 2011 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

  2. Effect of small addition of Mn on the passivation of Zn in 0.1 M NaOH solution

    International Nuclear Information System (INIS)

    Shang Xiuling; Zhang Bo; Han Enhou; Ke Wei

    2011-01-01

    The passivation of pure Zn (99.995 wt%) and Zn-0.4Mn (0.4 wt% Mn) alloy in a deaerated 0.1 M NaOH solution (pH 12.9) was investigated by electrochemical measurements, X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). The potentiodynamic polarization and electrochemical impedance measurements show that addition of 0.4 wt% Mn can decrease the passive current density of Zn in the passive region. XPS surface analysis indicates that there is approximately 1.0-2.0 at% Mn 2+ being incorporated into the passive film on Zn-0.4Mn alloy with Mn content being higher in the outer layers. Mott-Schottky analysis shows that the incorporated Mn can decrease concentration of defects in the film. AFM observations disclose that Mn can decrease the grain size of the film. The mechanism by which Mn additions improve the passivity of Zn is that the incorporated Mn can inhibit ions transportation in the film and inhibit its growth. Meanwhile, Mn can also promote the nucleation of Zn oxides and decrease film porosity.

  3. Mn2+ anchored CdS polymer nanocomposites: An efficient alternative for Mn2+ doped CdS nanoparticles

    International Nuclear Information System (INIS)

    Saikia, Bhaskar Jyoti; Nath, Bikash Chandra; Borah, Chandramika; Dolui, Swapan Kumar

    2015-01-01

    A chelating bi-functional polymer brushes was prepared via atom transfer radical polymerization using grafting-from methodology. Mn 2+ -anchored CdS-polymer nanocomposites were synthesized using this graft copolymer by simple chelation method resulting in emission at about 620 nm which originates from the fluorescence of manganese ions embedded on the surface of CdS nanoparticles. This method provides an efficient straightforward substitute of Mn 2+ dopped CdS nanoparticles. Optical properties of the composites were investigated which indicates that simple Mn 2+ chelation and subsequent binding of CdS in a polymer matrix can have similar effect in the luminescence property as those synthesized via complex doping methods. Moreover this methodology can be applied for synthesis of any metal anchored nanocomposites proficiently and cost effectively in large-scale production. - Highlights: • A chelating bifunctional copolymer brush was synthesized via ATRP. • CdS nanoparticles and Mn 2+ were coupled with the bifunctional polymer. • Composites showed emission properties similar to Mn 2+ doped CdS nanoparticles. • Side chain length of the polymers also affect the emission properties of the composites.

  4. In situ XAS study of the Mn(III)(salen)Br catalyzed synthesis of cyclic organic carbonates from epoxides and CO2

    DEFF Research Database (Denmark)

    Jutz, Fabian; Grunwaldt, Jan-Dierk; Baiker, Alfons

    2009-01-01

    In situ X-ray absorption spectroscopy at the Mn K- and Br K-edge was employed to study the cycloaddition of carbon dioxide to propylene oxide and styrene oxide, catalyzed by Mn(III) salen bromide complexes. Three homogeneous complexes with varying salen ligand structure and one complex immobilized...... coordination of the bromine neighbors to the Mn central atom was also evidenced by EXAFS spectra, e.g. loss of Br backscattering in the Mn K-EXAFS spectra and the Mn-backscattering in the Br K-edge spectra. In the catalytic studies it was observed that propylene oxide usually reacted much faster than styrene...

  5. EXAFS study of Mn1.28Fe0.67P0.46Si0.54 compound with first-order phase transition

    International Nuclear Information System (INIS)

    L, Yingjie; Huliyageqi, B; Haschaolu, W; Song, Zhiqiang; Tegus, O; Nakai, Ikuo

    2014-01-01

    Highlights: • We have investigated the Fe and Mn K edge XAFS spectra of the Mn 1.28 Fe 0.67 P 0.46 Si 0.54 compound at 25 K and 295 K. • The site occupation of the Fe and Mn atoms and local structure of Mn 1.28 Fe 0.67 P 0.46 Si 0.54 are determined. • The atomic distances between Fe–Fe in c-plane for the ferromagnetic state are larger than those in the paramagnetic state. - Abstract: The Fe 2 P-type MnFe(P,Si) compounds are investigated by means of magnetic measurements and X-ray absorption fine structure spectroscopy. Magnetic measurements show that the Mn 1.28 Fe 0.67 P 0.46 Si 0.54 compound undergoes a first-order phase transition at the Curie temperature of 254 K. The Fe K-edge and Mn K-edge X-ray absorption fine structure spectra show that Mn atom mainly located at the 3g sites, while the 3f sites are occupied by Fe atoms and Mn atom randomly. The distances between the Fe atom and its nearest neighbor atoms in a triangle Fe–Mn–Fe change from 2.80 Å at 25 K to 2.74 Å at 300 K. On the other hand, the distances between Fe atom and its second neighbor atoms change from 4.06 Å at 25 K to 4.02 Å at 300 K

  6. Disorder dependence of the magnetic moment of the half-metallic ferromagnet NiMnSb from first principles

    International Nuclear Information System (INIS)

    Orgassa, D.; Fujiwara, H.; Schulthess, T. C.; Butler, W. H.

    2000-01-01

    Using half-metallic ferromagnets in spin-dependent devices, like spin valves and ferromagnetic tunnel junctions, is expected to increase the device performance. However, using the half-metallic ferromagnet NiMnSb in such devices led to much less than ideal results. One of the possible sources for this behavior is atomic disorder. First-principles calculations of the influence of atomic disorder on the electronic structure of NiMnSb underline the sensitivity of half-metallic properties in NiMnSb to atomic disorder. In this article, we report on the disorder dependence of the total magnetic moment calculated by applying the layer Korringa-Kohn-Rostoker method in conjunction with the coherent potential approximation. We consider the following types of disorder: (1) intermixing of Ni and Mn, (2) partial occupancy of a normally vacant lattice site by Ni and Mn, and (3) partial occupancy of this site by Mn and Sb. In all cases the composition is kept stoichiometric. All three types of disorder decrease the moment monotonically with increasing disorder levels. For the experimentally seen disorder of 5% Mn and 5% Sb on the normally vacant lattice site, the total moment is decreased by 4.1%. The results suggest that precise measurement of the saturation magnetization of NiMnSb thin films can give information on the disorder. (c) 2000 American Institute of Physics

  7. Antimatter atoms

    International Nuclear Information System (INIS)

    Anon.

    1996-01-01

    In january 1996, CERN broadcasted the information of the creation of nine anti-hydrogen atoms, observed through disintegration products. The experimental facility was CERN LEAR ring. An antiproton beam scattered a xenon jet, and the resulting antimatter was first selected by its insensitivity to beam bending magnets. Their disintegration was detected in thin NaI detectors, in which the anti-atoms are at once deprived from their positron. Then, magnetic and time-of-flight spectrometers are used. (D.L.)

  8. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  9. Manganese-Oxygen Intermediates in O-O Bond Activation and Hydrogen-Atom Transfer Reactions.

    Science.gov (United States)

    Rice, Derek B; Massie, Allyssa A; Jackson, Timothy A

    2017-11-21

    Biological systems capitalize on the redox versatility of manganese to perform reactions involving dioxygen and its derivatives superoxide, hydrogen peroxide, and water. The reactions of manganese enzymes influence both human health and the global energy cycle. Important examples include the detoxification of reactive oxygen species by manganese superoxide dismutase, biosynthesis by manganese ribonucleotide reductase and manganese lipoxygenase, and water splitting by the oxygen-evolving complex of photosystem II. Although these enzymes perform very different reactions and employ structurally distinct active sites, manganese intermediates with peroxo, hydroxo, and oxo ligation are commonly proposed in catalytic mechanisms. These intermediates are also postulated in mechanisms of synthetic manganese oxidation catalysts, which are of interest due to the earth abundance of manganese. In this Account, we describe our recent efforts toward understanding O-O bond activation pathways of Mn III -peroxo adducts and hydrogen-atom transfer reactivity of Mn IV -oxo and Mn III -hydroxo complexes. In biological and synthetic catalysts, peroxomanganese intermediates are commonly proposed to decay by either Mn-O or O-O cleavage pathways, although it is often unclear how the local coordination environment influences the decay mechanism. To address this matter, we generated a variety of Mn III -peroxo adducts with varied ligand environments. Using parallel-mode EPR and Mn K-edge X-ray absorption techniques, the decay pathway of one Mn III -peroxo complex bearing a bulky macrocylic ligand was investigated. Unlike many Mn III -peroxo model complexes that decay to oxo-bridged-Mn III Mn IV dimers, decay of this Mn III -peroxo adduct yielded mononuclear Mn III -hydroxo and Mn IV -oxo products, potentially resulting from O-O bond activation of the Mn III -peroxo unit. These results highlight the role of ligand sterics in promoting the formation of mononuclear products and mark an important

  10. Atoms stories

    International Nuclear Information System (INIS)

    Radvanyi, P.; Bordry, M.

    1988-01-01

    Physicists from different countries told each evening during one learning week, to an audience of young people, some great discoveries in evoking the difficulties and problems to which the researchers were confronted. From Antiquity to a more recent history, it is a succession of atoms stories. (N.C.)

  11. Atomic physics

    International Nuclear Information System (INIS)

    Held, B.

    1991-01-01

    This general book describes the change from classical physics to quantum physics. The first part presents atom evolution since antiquity and introduces fundamental quantities and elements of relativity. Experiments which have contributed to the evolution of knowledge on matter are analyzed in the second part. Applications of wave mechanics to the study of matter properties are presented in the third part [fr

  12. IMPROVED log(gf ) VALUES OF SELECTED LINES IN Mn I AND Mn II FOR ABUNDANCE DETERMINATIONS IN FGK DWARFS AND GIANTS

    International Nuclear Information System (INIS)

    Den Hartog, E. A.; Lawler, J. E.; Sobeck, J. S.; Sneden, C.; Cowan, J. J.

    2011-01-01

    The goal of the present work is to produce transition probabilities with very low uncertainties for a selected set of multiplets of Mn I and Mn II. Multiplets are chosen based upon their suitability for stellar abundance analysis. We report on new radiative lifetime measurements for 22 levels of Mn I from the e 8 D, z 6 P, z 6 D, z 4 F, e 8 S, and e 6 S terms and six levels of Mn II from the z 5 P and z 7 P terms using time-resolved laser-induced fluorescence on a slow atom/ion beam. New branching fractions for transitions from these levels, measured using a Fourier-transform spectrometer, are reported. When combined, these measurements yield transition probabilities for 47 transitions of Mn I and 15 transitions of Mn II. Comparisons are made to data from the literature and to Russell-Saunders (LS) theory. In keeping with the goal of producing a set of transition probabilities with the highest possible accuracy and precision, we recommend a weighted mean result incorporating our measurements on Mn I and II as well as independent measurements or calculations that we view as reliable and of a quality similar to ours. In a forthcoming paper, these Mn I/II transition probability data will be utilized to derive the Mn abundance in stars with spectra from both space-based and ground-based facilities over a 4000 A wavelength range. With the employment of a local thermodynamic equilibrium line transfer code, the Mn I/II ionization balance will be determined for stars of different evolutionary states.

  13. Preparation and Characterization of Mn/N Co-Doped TiO2 Loaded on Wood-Based Activated Carbon Fiber and Its Visible Light Photodegradation

    Directory of Open Access Journals (Sweden)

    Xiaojun Ma

    2015-09-01

    Full Text Available Using MnSO4·H2O as manganese source and urea as nitrogen source, Mn/N co-doped TiO2 loaded on wood-based activated carbon fiber (Mn/Ti-N-WACF was prepared by sol–gel method. Mn/Ti-N-WACF with different Mn doping contents was characterized by scanning electron microscopy, X-ray diffraction (XRD and X-ray photoelectron spectroscopies (XPS, and ultraviolet-visible spectrophotometer. Results showed that the loading rate of TiO2 in Mn/Ti-N-WACF was improved by Mn/N co-doping. After calcination at 450 °C, the degree of crystallinity of TiO2 was reduced due to Mn/N co-doption in the resulting Mn/Ti-N-WACF samples, but the TiO2 crystal phase was not changed. XPS spectra revealed that some Ti4+ ions from the TiO2 lattice of Mn/Ti-N-WACF system were substituted by doped Mn. Moreover, new bonds formed within N–Ti–N and Ti–N–O because of the doped N that substituted some oxygen atoms in the TiO2 lattice. Notably, the degradation rate of methylene blue for Mn/Ti-N-WACF was improved because of the co-doped Mn/N under visible-light irradiation.

  14. Tuning the bimetallic amide-imide precursor system to make paramagnetic GaMnN nanopowders

    Energy Technology Data Exchange (ETDEWEB)

    Drygas, Mariusz [AGH University of Science and Technology, Faculty of Energy and Fuels, Al. Mickiewicza 30, 30-059 Krakow (Poland); Janik, Jerzy F., E-mail: janikj@agh.edu.pl [AGH University of Science and Technology, Faculty of Energy and Fuels, Al. Mickiewicza 30, 30-059 Krakow (Poland); Musial, Michal [AGH University of Science and Technology, Faculty of Energy and Fuels, Al. Mickiewicza 30, 30-059 Krakow (Poland); Gosk, Jacek [Warsaw University of Technology, Faculty of Physics, Koszykowa 75, 00-662 Warszawa (Poland); Twardowski, Andrzej, E-mail: andrzej.twardowski@fuw.edu.pl [University of Warsaw, Faculty of Physics, Pasteura 5, 02-093 Warszawa (Poland)

    2016-09-01

    A bimetallic molecular system made of gallium (III) tris(dimethyl)amide Ga(NMe{sub 2}){sub 3} and manganese (II) bis(trimethylsilyl)amide Mn[N(SiMe{sub 3}){sub 2}]{sub 2} (Me = CH{sub 3}, fixed initial Mn-content 10 at.%) was subjected to ammonolysis in refluxing/liquid ammonia. Upon isolation at room temperature, the amide-imide mixed metal precursor was pyrolyzed at elevated temperatures under an ammonia flow by two different routes. Route 1 consisted of a direct nitridation at high temperatures of 500, 700 or 900 °C. In route 2, a low temperature pyrolysis at 150 °C was applied prior to nitridation at the same final temperatures as in route 1. All nanopowders were characterized by XRD diffraction, FT-IR spectroscopy, and SEM/EDX microscopy and analysis. Thorough magnetization measurements in function of magnetic field and temperature were carried out with a SQUID magnetometer. In all samples, the paramagnetic phase of GaMnN was accompanied by an antiferromagnetic by-product linked to a Mn-containing species from decomposition and oxidation of Mn-precursor excess. The Mn-contents in the crystalline GaMnN, i.e., Mn-incorporated in GaN crystal lattice, were of the order of 2–3 at.% mostly independent on the nitridation route whereas the latter had a pronounced effect on amounts of the antiferromagnetic by-product. - Highlights: • New bimetallic precursor system for conversion to GaN/Mn nanopowders was designed. • Two conversion routes were applied with precursor nitridation at 500, 700 or 900 °C. • Prepared nanopowders were thoroughly characterized including magnetic measurements. • The major product was the gallium nitride Mn-doped phase GaMnN with 2–3 at.% of Mn.

  15. Far-infrared phonon spectroscopy of Pb1-xMn xTe layers grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Romcevic, N.; Nadolny, A.J.; Romcevic, M.; Story, T.; Taliashvili, B.; Milutinovic, A.; Trajic, J.; Lusakowska, E.; Vasiljevic-Radovic, D.; Domukhovski, V.; Osinniy, V.; Hadzic, B.; Dziawa, P.

    2007-01-01

    In this paper we used far-infrared spectroscopy, reflection high energy electron diffraction (RHEED), X-ray diffraction and atomic force microscopy (AFM) to investigate structural and optical properties of Pb 1-x Mn x Te layers grown by molecular beam epitaxy (MBE). A numerical model for calculating the reflectivity coefficient for complex systems which include films, buffer layer and substrate has been applied. The infrared reflectivity spectra consist of Pb 1-x Mn x Te phonons, which exhibit intermediate one-two mode behavior, and MnTe phonons. A good agreement between calculated and experimental spectra is achieved. We registered the local distribution of Mn impurities depending on substrate type. For films growth on BaF 2 substrate we registered the orthorhombic local structure of MnTe clusters, while in the case of KCl substrate this structure is cubic. The Pb 1-x Mn x Te long wavelength optical phonons were described by the modified Genzel's model

  16. Magnetic properties of doped Mn-Ga alloys made by mechanical milling and heat treatment

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Daniel R. [Department of Material Science and Engineering, Florida State University, Tallahassee, FL 32304 (United States); National High Magnetic Field Laboratory, Tallahassee, FL 32310 (United States); Han, Ke; Niu, Rongmei [National High Magnetic Field Laboratory, Tallahassee, FL 32310 (United States); Siegrist, Theo; Besara, Tiglet [Department of Material Science and Engineering, Florida State University, Tallahassee, FL 32304 (United States); Department of Chemical Engineering, Florida Agricultural and Mechanical University-Florida State University, Tallahassee, FL 32304 (United States)

    2016-05-15

    Mn-Ga alloys have shown hard magnetic properties, even though these alloys contain no rare-earth metals. However, much work is needed before rare-earth magnets can be replaced. We have examined the magnetic properties of bulk alloys made with partial replacement of both the Mn and Ga elements in the Mn{sub 0.8}Ga{sub 0.2} system. Bulk samples of Mn-Ga-Bi, Mn-Ga-Al, Mn-Fe-Ga and Mn-(FeB)-Ga alloys were fabricated and studied using mechanically milling and heat treatments while altering the atomic percentage of the third element between 2.5 and 20 at%. The ternary alloy exhibits all hard magnetic properties at room temperature with large coercivity. Annealed Mn-Ga-X bulk composites exhibit high coercivities up to 16.6 kOe and remanence up to 9.8 emu/g, that is increased by 115% over the binary system.

  17. Characterization of nanostructured Mn3O4 thin films grown by SILAR method at room temperature

    International Nuclear Information System (INIS)

    Ubale, A.U.; Belkhedkar, M.R.; Sakhare, Y.S.; Singh, Arvind; Gurada, Chetan; Kothari, D.C.

    2012-01-01

    A novel successive ionic layer adsorption and reaction method has been successfully employed to grow nanostructured conducting nearly transparent thin films of Mn 3 O 4 on to glass substrates at room temperature using MnCl 2 and NaOH as cationic and anionic precursors. The structural and morphological characterizations of the as deposited Mn 3 O 4 films have been carried out by means of X-ray diffraction (XRD), Field Emission Scanning Electron Micrograph (FESEM), EDAX, Atomic Fore Microscopy (AFM) and Fourier Transform Infrared Spectrum (FTIR) analysis. The optical absorption and electrical resistivity measurements were carried out to investigate optical band gap and activation energy of Mn 3 O 4 films deposited by SILAR method. The optical band gap and activation energy of the as deposited film is found to be 2.70 and 0.14 eV respectively. The thermo-emf measurements of Mn 3 O 4 thin film confirm its p-type semiconducting nature. Highlights: ► Nanostructured Mn 3 O 4 thin film is prepared by SILAR method at room temperature. ► The film is nanocrystalline with orthorhombic structure of Mn 3 O 4 . ► The XRD, FTIR, FESEM, EDX and AFM characterization confirms nanocrystalline nature. ► Optical band gap, electrical resistivity and activation energy of film is reported. ► A thermo-emf measurement confirms p-type conductivity of Mn 3 O 4 films.

  18. Magnetic properties of doped Mn-Ga alloys made by mechanical milling and heat treatment

    Directory of Open Access Journals (Sweden)

    Daniel R. Brown

    2016-05-01

    Full Text Available Mn-Ga alloys have shown hard magnetic properties, even though these alloys contain no rare-earth metals. However, much work is needed before rare-earth magnets can be replaced. We have examined the magnetic properties of bulk alloys made with partial replacement of both the Mn and Ga elements in the Mn0.8Ga0.2 system. Bulk samples of Mn-Ga-Bi, Mn-Ga-Al, Mn-Fe-Ga and Mn-(FeB-Ga alloys were fabricated and studied using mechanically milling and heat treatments while altering the atomic percentage of the third element between 2.5 and 20 at%. The ternary alloy exhibits all hard magnetic properties at room temperature with large coercivity. Annealed Mn-Ga-X bulk composites exhibit high coercivities up to 16.6 kOe and remanence up to 9.8 emu/g, that is increased by 115% over the binary system.

  19. The experimental study of the pancreatic enhancement on MR imaging with Mn-DPDP

    International Nuclear Information System (INIS)

    Gong Jingshan; Zhou Kangrong; Zeng Mengsu; Peng Weijun; Yan Fuhua; Shen Jizhang; Chen Caizhong; Shi Weibin; Zhang Shujie

    2002-01-01

    Objective: To investigate whether the exocrine glandular cells of the pancreas take in Mn-DPDP or its metabolite. Methods: A fistula tube was inserted into the major pancreatic duct through the major duodenal papillae in a group of six male dogs. The pancreatic juice was collected before and after the intravenous infusion of Mn-DPDP at a rate of 2-3 ml/min with a dose of 2 ml/kg body weight. The Mn content of pancreatic juice was measured using atomic absorption spectroscopy (AAS). T 1 -weighted spin-echo images and SPGR T 1 W images were obtained prior to and approximately 30 min after the administration of Mn-DPDP. Results: The Mn content of the pancreatic juice increased by (6.17 x 10 -3 - 1.58 x 10 -2 ) mmol/L (median 1.09 x 10 -2 mmol/L) after the administration of Mn-DPDP with statistical significance (Z = 2.20, P 1 -weighted spin echo images and SPGR images, respectively. Conclusion: The experimental study confirmed that the exocrine glandular cells of the pancreas could take in the manganese and excrete it through the pancreatic juice, which played a leading role in pancreatic enhancement on MR imaging with Mn-DPDP. The Mn-DPDP-enhanced MRI can be used for diagnosing pancreatic abnormality and has the potential ability to evaluate the exocrine function of the pancreas

  20. Facile Synthesis of Porous ZnMnO3 Spherulites with a High Lithium Storage Capability

    International Nuclear Information System (INIS)

    Liu, Xinru; Zhao, Chenhao; Zhang, He; Shen, Qiang

    2015-01-01

    Graphical abstract: Porous ZnMnO 3 spherulites show an enhanced high lithium storage capability when potentially applied as a lithium-ion battery anode for the first time. - Highlights: • Composite Zn 0.5 Mn 0.5 CO 3 microspheres are facilely co-precipitated. • Porous ZnMnO 3 spherulites can be used as a lithium-ion battery anode. • Porous ZnMnO 3 spherulites show superior electrochemical properties. • A synergistic effect of Zn-O and Mn-O components in cubic ZnMnO 3 is proposed. - Abstract: In this paper, pure-phase ZnMnO 3 porous spherulites are uniquely synthesized through the thermal decomposition of Zn-Mn binary carbonate precursors facilely co-precipitated at room temperature, possessing an average diameter of 1.2 ± 0.3 μm and acquiring porosity with a specific surface area of 24.3 m 2 g −1 . When tentatively applied as lithium-ion battery anodes for the first time, these porous spherulites deliver an initial discharge capacity of 1294 mAh g −1 at 500 mA g −1 and retain an reversible value of 879 mAh g −1 over 150 cycles. By comparison, the equimolar powder mixture of nano-sized ZnO and MnO 2 synergistically shows a higher lithium storage capability than the two unary transition metal oxides, but lower than anode material ZnMnO 3 . Aside from its nanostructured characteristics, an inner atomic synergistic effect within the cubic lattices may account for the superior electrochemical performance of well-crystallized ZnMnO 3

  1. Local Structure of Mn in (La1-xHox)2/3Ca1/3MnO3 Studied by X-ray Absorption Fine Structure

    International Nuclear Information System (INIS)

    Pietnoczka, A.; Bacewicz, R.; Antonowicz, J.; Zalewski, W.; Pekala, M.; Drozd, V.; Fagnard, J.F.; Vanderbemden, P.

    2010-01-01

    Results of X-ray absorption fine structure measurements in manganites (La 1-x Ho x ) 2/3 Ca 1/3 MnO 3 with 0.15 3 is doped with a divalent element such as Ca 2+ , substituting for La 3+ , holes are induced in the filled Mn d orbitals. This leads to a strong ferromagnetic coupling between Mn sites. Ca ions in La 1-x Ca x MnO 3 introduce a distortion of the crystal lattice and mixed valence Mn ions (Mn 3+ and Mn 4+ ). On the other hand, in manganites (La 1-x Ho x ) 2/3 Ca 1/3 MnO 3 the substitution of La for Ho causes a lattice distortion and induces a disorder, which reduces a magnetic interaction. The ferromagnetic transition temperature and conductivity decrease very quickly with increasing x. The magnetic and transport properties of compounds depend on the local atomic structure around Mn ions. The information on the bond lengths and Debye-Waller factor are obtained from the extended X-ray absorption fine structure (EXAFS) data analysis. The charge state of Mn is determined from the position of the absorption edge in X-ray absorption near edge structure (XANES) data. XAFS results are in good agreement with magnetic characteristics of the studied materials. (authors)

  2. 1D and 3D Polymeric Manganese(II) Thiolato Complexes: Synthesis, Structure, and Properties of    ∞3[Mn4(SPh)8] and ∞1[Mn(SMes)2].

    Science.gov (United States)

    Eichhöfer, Andreas; Lebedkin, Sergei

    2018-01-16

    Reactions of [Mn{N(SiMe 3 ) 2 } 2 ] 2 with 2.1 equiv of RSH, R = Ph or Mes = C 6 H 2 -2,4,6-(CH 3 ) 3 , yield compounds of the formal composition "Mn(SR) 2 ". Single-crystal X-ray diffraction reveals that ∞ 1 [Mn(SMes) 2 ] forms one-dimensional chains in the crystal via μ 2 -SMes bridges, whereas ∞ 3 [Mn 4 (SPh) 8 ] comprises a three-dimensional network in which adamantanoid cages composed of four Mn atoms and six μ 2 -bridging SPh ligands are connected in three dimensions by doubly bridging SPh ligands. Thermogravimetric analysis and powder diffractometry indicate an reversible uptake of solvent molecules (tetrahydrofuran) into the channels of ∞ 1 [Mn(SMes) 2 ]. Magnetic measurements reveal antiferromagnetic coupling for both compounds with J = -8.2 cm -1 ( ∞ 1 [Mn(SMes) 2 ]) and -10.0 cm -1 ( ∞ 3 [Mn 4 (SPh) 8 ]), respectively. Their optical absorption and photoluminescence (PL) excitation spectra display characteristic d-d bands of Mn 2+ ions in the visible spectral region. Both compounds emit bright phosphorescence at ∼800 nm at low temperatures (SMes) 2 ] retains a moderately intense emission at ambient temperature (with a quantum yield of 1.2%). Similar PL properties are also found for the related selenolate complexes ∞ 1 [Mn(SeR) 2 ] (R = Ph, Mes).

  3. Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Abdullahi, Yusuf Zuntu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Kaduna State University, P.M.B. 2339, Kaduna State (Nigeria); Rahman, Md. Mahmudur, E-mail: mahmudur@upm.edu.my [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Shuaibu, Alhassan [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Nigerian Defence Academy, P.M.B 2109 Kaduna (Nigeria); Abubakar, Shamsu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Yobe State University, P.M.B. 1144, Yobe State (Nigeria); Zainuddin, Hishamuddin [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Institute for Mathematical Research, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Muhida, Rifki [Department of Physics-Energy Engineering, Surya University, Gedung 01 Scientia Business Park, Jl. Boulevard Gading Serpong Blok O/1, Summarecon Serpong, Tangerang 15810, Banten (Indonesia); Setiyanto, Henry [Analytical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung 40132 (Indonesia)

    2014-08-15

    In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices.

  4. Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons

    International Nuclear Information System (INIS)

    Abdullahi, Yusuf Zuntu; Rahman, Md. Mahmudur; Shuaibu, Alhassan; Abubakar, Shamsu; Zainuddin, Hishamuddin; Muhida, Rifki; Setiyanto, Henry

    2014-01-01

    In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices.

  5. Fabrication of Mg-X-O (X = Fe, Co, Ni, Cr, Mn, Ti, V, and Zn) barriers for magnetic tunnel junctions

    Science.gov (United States)

    Yakushiji, K.; Kitagawa, E.; Ochiai, T.; Kubota, H.; Shimomura, N.; Ito, J.; Yoda, H.; Yuasa, S.

    2018-05-01

    We fabricated magnetic tunnel junctions with a 3d-transition material(X)-doped MgO (Mg-X-O) barrier, and evaluated the effect of the doping on magnetoresistance (MR) and microstructure. Among the variations of X (X = Fe, Co, Ni, Cr, Mn, Ti, V, and Zn), X = Fe and Mn showed a high MR ratio of more than 100%, even at a low resistance-area product of 3 Ωμm2. The microstructure analysis revealed that (001) textured orientation formed for X = Fe and Mn despite substantial doping (about 10 at%). The elemental mappings indicated that Fe atoms in the Mg-Fe-O barrier were segregated at the interfaces, while Mn atoms were evenly involved in the Mg-Mn-O barrier. This suggests that MgO has high adaptability for Fe and Mn dopants in terms of high MR ratio.

  6. Thermonuclear Cr-46(p,gamma)Mn-47 rate in type-I x-ray bursts

    Czech Academy of Sciences Publication Activity Database

    He, J. J.; Parikh, A.; Xu, Yi; Zhang, Y. H.; Zhou, X. H.; Xu, H. S.

    2017-01-01

    Roč. 96, č. 4 (2017), č. článku 045801. ISSN 2469-9985 Institutional support: RVO:61389005 Keywords : atomic mass evaluation * Mn-47 Subject RIV: BG - Nuclear , Atomic and Molecular Physics, Colliders OBOR OECD: Astronomy (including astrophysics,space science) Impact factor: 3.820, year: 2016

  7. Mn{sup 2+} ions distribution in doped sol–gel deposited ZnO films

    Energy Technology Data Exchange (ETDEWEB)

    Stefan, Mariana, E-mail: mstefan@infim.ro [National Institute of Materials Physics, P.O. Box MG-7, 077125 Magurele (Romania); Ghica, Daniela; Nistor, Sergiu V.; Maraloiu, Adrian V. [National Institute of Materials Physics, P.O. Box MG-7, 077125 Magurele (Romania); Plugaru, Rodica [National Institute for R & D in Microtechnologies (IMT), Erou Iancu Nicolae Str. 126A, 077190 Bucharest (Romania)

    2017-02-28

    Highlights: • Several Mn{sup 2+} centers observed by EPR in sol–gel ZnO films. • Mn{sup 2+} ions localized at Zn{sup 2+} sites in ZnO grains and disordered ZnO phase. • Sixfold coordinated Mn{sup 2+} ions localized in inter-grain region. • Aggregated Mn in insular-like regions between ZnO grains in the ZnO:5%Mn film. • Aggregated Mn phase presence and distribution observed by EPR and EDX-STEM. - Abstract: The localization and distribution of the Mn{sup 2+} ions in two sol–gel deposited ZnO films doped with different manganese concentrations were investigated by electron paramagnetic resonance spectroscopy and analytical transmission electron microscopy. In the lightly doped sample the Mn{sup 2+} ions are mainly localized substitutionally at isolated tetrahedrally coordinated Zn{sup 2+} sites in both crystalline ZnO nanograins (34%) and surrounding disordered ZnO (52%). In the highly doped ZnO film, a much smaller proportion of manganese substitutes Zn{sup 2+} in the crystalline and disordered ZnO (10%). The main amount (85%) of manganese aggregates in a secondary phase as an insular-like distribution between the ZnO nanograins. The remaining Mn{sup 2+} ions (14% and 5% at low and high doping levels, respectively) are localized at isolated, six-fold coordinated sites, very likely in the disordered intergrain region. Annealing at 600 °C induced changes in the Mn{sup 2+} ions distribution, reflecting the increase of the ZnO crystallization degree, better observed in the lightly doped sample.

  8. Structural, optical and magnetic properties of Mn diffusion-doped CdS thin films prepared by vacuum evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Aksu, S. [SoloPower, Inc., 5981 Optical Ct., San Jose, CA 95138 (United States); Bacaksiz, E., E-mail: eminb@ktu.edu.tr [Department of Physics, Karadeniz Technical University, 61080 Trabzon (Turkey); Parlak, M. [Department of Physics, Middle East Technical University, 06531 Ankara (Turkey); Yilmaz, S.; Polat, I.; Altunbas, M. [Department of Physics, Karadeniz Technical University, 61080 Trabzon (Turkey); Tuerksoy, M.; Topkaya, R. [Department of Physics, Gebze Institute of Technology, Gebze, 41400 Kocaeli (Turkey); Ozdogan, K. [Department of Physics, Yildiz Technical University, 34210 Istanbul (Turkey)

    2011-10-17

    Highlights: {yields} Cadmium sulphide thin films were deposited by vacuum evaporation. {yields} Elemental Mn was deposited onto CdS thin films by using electron beam evaporation and annealed under vacuum at different temperatures. {yields} Structural, optical and magnetic studies of Mn-doped CdS have been investigated. {yields} X-ray diffraction results showed that the undoped CdS film had a zinc-blende structure with a strong preferred orientation along the (1 1 1) direction. {yields} Magnetic measurements show that Mn-doped CdS thin films exhibit a ferromagnetism behavior at room temperature. - Abstract: The effect of Mn-doping on the vacuum deposited CdS thin films has been investigated by studying the changes in the structural, optical and magnetic properties of the films. A thin Mn layer evaporated on the CdS film surface served as the source layer for the diffusion doping. Doping was accomplished by annealing the CdS/Mn stack layers at the temperature range from 300 deg. C to 400 deg. C in step of 50 deg. C for 30 min under vacuum. The X-ray diffraction results showed that the undoped CdS film had a zinc-blende structure with a strong preferred orientation along the (1 1 1) direction. The incorporation of Mn did not cause any change in the texture but reduced the peak intensity and lead to a smaller crystallite size. Investigation of surface morphology using atomic force microscopy confirmed the decrease in the grain size with the Mn diffusion. In addition, a more uniform grain size distribution was observed in the doped films. X-ray photoelectron spectroscopy analysis showed that Mn atoms on the surface of the films were bounded to either sulphur or oxygen atoms. Auger electron spectroscopy of the diffusion-doped CdS sample at 350 deg. C indicated that the atomic Mn concentration was higher close to the surface region and Mn was distributed with a steadily decreasing profile through the bulk of the film with an average atomic concentration value around few

  9. Crystalline structure and electrical properties of solid solutions YNixMn1-xO3

    Directory of Open Access Journals (Sweden)

    Moure, C.

    1999-12-01

    Full Text Available Solid solutions belonging to the Mn-rich region of the YNiXMn1-XO3 system have been studied. The powders were prepared by solid state reaction between the corresponding oxides. Sintered ceramics were obtained by firing at 1325-1350ºC. The incorporation of 20 atomic % Ni2+ to the Yttrium manganite induces the formation of a perovskite phase, with orthorhombic symmetry. Increase of the Ni amount leads to an increase of the orthorhombicity factor b/a, up to an amount of 50 atomic % Ni2+. Above this Ni amount, a biphasic system has been observed, with the presence of unreacted Y2O3. DC electrical conductivity measurements have shown semiconducting behaviour for all the solid solutions with perovskite-type structure. The room temperature conductivity increases with Ni until ~33 atomic % Ni, and then decreases. The 50/50 Ni/Mn composition has different values of conductivity and activation energy against those corresponding to samples with lower values of that ionic ratio. Small polaron hopping mechanism controls the conductivity in these ceramics. Results are discussed as a function of the Mn3+/Mn4+ ratio for each composition.Se han estudiado las soluciones sólidas correspondientes a la región rica en Mn del sistema YNiXMn1-XO3, entre 0 y 50 atomic % Ni. Los compuestos fueron preparados por reacción en estado sólido de los óxidos correspondientes. Se sinterizaron materiales cerámicos a 1325-1350ºC. Con cantidades de 20 atomic % Ni se produce la formación de una fase con estructura de perovskita, y simetría ortorrómbica. La distorsión ortorrómbica crece con el contenido de Ni. Por encima de 50 atomic % Ni, aparece Y2O3 sin reaccionar. Las soluciones sólidas muestran semiconducción con valores de σ que aumentan con el contenido de Ni hasta ~33 atomic %, para luego decrecer, hasta x=0.5. La composición 50/50 Ni/Mn muestra un comportamiento eléctrico algo diferente. Se discuten los resultados en función de la razón Mn3+/Mn4+ para cada

  10. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  11. High resolution imaging of La0.5Ba0.5MnO-LaMnO superlattice

    International Nuclear Information System (INIS)

    Shapoval, O.; Belenchuk, A.; Verbeeck, J.; Moshnyaga, V.

    2013-01-01

    Full text: Artificial low dimensional systems of tailored on atomic layer level manganites is a very promising class of materials for future spintronic applications. The high resolution transmission electron microscopy imaging provides a powerful approach to extract structural, chemical and functional information on atomic level in a real space. Recently, we have reported on the Metalorganic Aerosol Deposition synthesis and properties of superlattices (SL) composed from (LaMnO 3 ) n and (La 0.5 Ba 0.5 MnO 3 ) 2n with n=1-2 of perovskite monolayers. The functional properties of digitally synthesized SL are similar to the optimal doped 'bulk' thin film material. The similarities between their properties can be interpreted in frame of the many-body interactions responsible for the properties of the single-layer and bilayer manganites. This work presents the systematic studies of atomically resolved structure of (LaMnO 3 ) n /(La 0.5 Ba 0.5 MnO 3 ) 2n , n=1 by high angle annular dark field scanning transmission electron microscopy (HAADF STEM) and electron energy loss spectroscopy (EELS). The combination of atomic-resolution Z-contrast and EELS represents a powerful method to link the atomic and electronic structure of solids with macroscopic properties. All images were obtained along orientations and low magnification one shows an overview of a whole 40-nm thick structure, whereas magnified high-resolution images demonstrate an epitaxial growth of LBMO/LMO superlattice on SrTiO 3 substrate. The SL-substrate interface is coherent and free of defects, but reveals a high level of La diffusion into SrTiO 3 . EELS together with STEM are used for probing of a local chemical composition as well as a local electronic state of transition metals and oxygen. Small modulations in the La and Ba EELS signals, which are corresponded to the LBMO and LMO layers, can be observed. The observed features at the substrate interface as well as the SL periodicity in EELS profiles are

  12. Photoluminescence of ZnBeMnSe solid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Strzałkowski, K., E-mail: skaroll@fizyka.umk.pl; Firszt, F.; Marasek, A.

    2017-04-15

    In this paper optical properties of Zn{sub 1-x-y}Be{sub x}Mn{sub y}Se mixed semiconductors were studied as a function of both, temperature and excitation power. The crystals under investigation were grown by the high-pressure, high-temperature vertical Bridgman technique within the range of the composition 0.05≤x, y≤0.2. Photoluminescence spectra for the lowest content of Mn and Be exhibit character typical for II-VI semiconductors together with intensive yellow-orange manganese emission. Evolution of the excitonic emission as the function of temperature allowed determining the energy gap of the investigated semiconductors. Absorbance and photoluminescence excitation spectra confirmed crystal field splitting of excited atomic terms of manganese ions into the states, denoted according to the crystal field theory in the case of tetrahedral symmetry. Temperature and laser power dependences of luminescence showed anomalous behavior of the manganese emission. It turned out that the position of the Mn{sup 2+} related luminescence band does not change monotonically with the variation of the temperature or the excitation power. Finally, switching of the manganese emission has been observed. By increasing laser power of exciting radiation, the Mn-related emission could be quenched by almost two orders in magnitude. This effect was especially strong at low temperature and it was fully reversible.

  13. Defects induced ferromagnetism in Mn doped ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Chattopadhyay, S.; Neogi, S.K. [Department of Physics, University of Calcutta, 92A P C Road, Kolkata 700009 (India); Sarkar, A. [Department of Physics, Bangabasi Morning College, Kolkata 700009 (India); Mukadam, M.D.; Yusuf, S.M. [Solid State Physics Division, Bhaba Atomic Research Centre, Mumbai 400085 (India); Banerjee, A. [Department of Physics, University of Calcutta, 92A P C Road, Kolkata 700009 (India); Bandyopadhyay, S., E-mail: sbaphy@caluniv.ac.i [Department of Physics, University of Calcutta, 92A P C Road, Kolkata 700009 (India)

    2011-02-15

    Single phase Mn doped (2 at%) ZnO samples have been synthesized by the solid-state reaction technique. Before the final sintering at 500 {sup o}C, the mixed powders have been milled for different milling periods (6, 24, 48 and 96 h). The grain sizes of the samples are very close to each other ({approx}32{+-}4 nm). However, the defective state of the samples is different from each other as manifested from the variation of magnetic properties and electrical resistivity with milling time. All the samples have been found to be ferromagnetic with clear hysteresis loops at room temperature. The maximum value for saturation magnetization (0.11 {mu}{sub B}/Mn atom) was achieved for 96 h milled sample. Electrical resistivity has been found to increase with increase in milling time. The most resistive sample bears the largest saturation magnetization. Variation of average positron lifetime with milling time bears a close similarity with that of the saturation magnetization. This indicates the key role played by open volume vacancy defects, presumably zinc vacancies near grain surfaces, in inducing ferromagnetic order in Mn doped ZnO. To attain optimum defect configuration favorable for ferromagnetism in this kind of samples proper choice of milling period and annealing conditions is required. - Research highlights: 2 at% Mn doped ZnO samples are single phase. All the samples exhibit ferromagnetism at room temperature. Correlation between saturation magnetization and positron annihilation lifetime established.

  14. Defects induced ferromagnetism in Mn doped ZnO

    International Nuclear Information System (INIS)

    Chattopadhyay, S.; Neogi, S.K.; Sarkar, A.; Mukadam, M.D.; Yusuf, S.M.; Banerjee, A.; Bandyopadhyay, S.

    2011-01-01

    Single phase Mn doped (2 at%) ZnO samples have been synthesized by the solid-state reaction technique. Before the final sintering at 500 o C, the mixed powders have been milled for different milling periods (6, 24, 48 and 96 h). The grain sizes of the samples are very close to each other (∼32±4 nm). However, the defective state of the samples is different from each other as manifested from the variation of magnetic properties and electrical resistivity with milling time. All the samples have been found to be ferromagnetic with clear hysteresis loops at room temperature. The maximum value for saturation magnetization (0.11 μ B /Mn atom) was achieved for 96 h milled sample. Electrical resistivity has been found to increase with increase in milling time. The most resistive sample bears the largest saturation magnetization. Variation of average positron lifetime with milling time bears a close similarity with that of the saturation magnetization. This indicates the key role played by open volume vacancy defects, presumably zinc vacancies near grain surfaces, in inducing ferromagnetic order in Mn doped ZnO. To attain optimum defect configuration favorable for ferromagnetism in this kind of samples proper choice of milling period and annealing conditions is required. - Research highlights: → 2 at% Mn doped ZnO samples are single phase. → All the samples exhibit ferromagnetism at room temperature. → Correlation between saturation magnetization and positron annihilation lifetime established.

  15. Biological low pH Mn(II) oxidation in a manganese deposit influenced by metal-rich groundwater

    Science.gov (United States)

    Bohu, Tsing; Akob, Denise M.; Abratis, Michael; Lazar, Cassandre S.; Küsel, Kirsten

    2016-01-01

    The mechanisms, key organisms, and geochemical significance of biological low-pH Mn(II) oxidation are largely unexplored. Here, we investigated the structure of indigenous Mn(II)-oxidizing microbial communities in a secondary subsurface Mn oxide deposit influenced by acidic (pH 4.8) metal-rich groundwater in a former uranium mining area. Microbial diversity was highest in the Mn deposit compared to the adjacent soil layers and included the majority of known Mn(II)-oxidizing bacteria (MOB) and two genera of known Mn(II)-oxidizing fungi (MOF). Electron X-ray microanalysis showed that romanechite [(Ba,H2O)2(Mn4+,Mn3+)5O10] was conspicuously enriched in the deposit. Canonical correspondence analysis revealed that certain fungal, bacterial, and archaeal groups were firmly associated with the autochthonous Mn oxides. Eight MOB within the Proteobacteria, Actinobacteria, and Bacteroidetes and one MOF strain belonging to Ascomycota were isolated at pH 5.5 or 7.2 from the acidic Mn deposit. Soil-groundwater microcosms demonstrated 2.5-fold-faster Mn(II) depletion in the Mn deposit than adjacent soil layers. No depletion was observed in the abiotic controls, suggesting that biological contribution is the main driver for Mn(II) oxidation at low pH. The composition and species specificity of the native low-pH Mn(II) oxidizers were highly adapted to in situ conditions, and these organisms may play a central role in the fundamental biogeochemical processes (e.g., metal natural attenuation) occurring in the acidic, oligotrophic, and metalliferous subsoil ecosystems.

  16. Extended x-ray absorption fine structure in Ga1-xMnxN/SiC films with high Mn content

    Science.gov (United States)

    Sancho-Juan, O.; Martínez-Criado, O.; Cantarero, A.; Garro, N.; Salomé, M.; Susini, J.; Olguín, D.; Dhar, S.; Ploog, K.

    2011-05-01

    In this study, the local atomic structure of highly homogeneous Ga1-xMnxN alloy films (0.03Mn and Ga K-edge extended x-ray absorption fine structure measurements. From the curve fitting, the structural parameters corresponding to the first two atomic shells surrounding both Ga and Mn atoms are reported. In the Ga1-xMnxN films, grown by molecular beam epitaxy, the Mn atoms are in tetrahedral configuration, independent of the Mn concentration; that is, they are in a substitutional site, MnGa, in the wurtzite structure. A small increase in the interatomic distances has been found with increasing Mn content. The Debye-Waller factor does not show a significant trend as Mn content increases, which suggests the presence of short-range disorder in the GaN lattice. Ab initio calculations of the structural parameter for two different Mn concentrations are consistent with the experimental results.

  17. Manganese-calcium intermixing facilitates heteroepitaxial growth at the <mn>10mn><mn>1mn>¯>4mn> calcite-water interface

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Man; Riechers, Shawn L.; Ilton, Eugene S.; Du, Yingge; Kovarik, Libor; Varga, Tamas; Arey, Bruce W.; Qafoku, Odeta; Kerisit, Sebastien

    2017-10-01

    In situ atomic force microscopy (AFM) measurements were performed to probe surface precipitates that formed on the (10-14) surface of calcite (CaCO3) single crystals following reaction with Mn2+-bearing aqueous solutions with a range of initial concentrations. Three-dimensional epitaxial islands were observed to precipitate and grow on the surfaces and in situ time-sequenced measurements demonstrated that their growth rates were commensurate with those obtained for epitaxial islands formed on calcite crystals reacted with Cd2+-bearing aqueous solutions of the same range in supersaturation with respect to the pure metal carbonate phase. This finding was unexpected as rhodochrosite (MnCO3) and calcite display a 10% lattice mismatch, based on the area of their (10-14) surface unit cells, whereas the lattice mismatch is only 4% for otavite (CdCO3) and calcite. Coatings of varying thicknesses were therefore synthesized by reacting calcite single crystals with calcite-equilibrated aqueous solutions with concentrations of up to 250 µM MnCl2 and analyzed to determine the composition of the surface precipitates. Ex situ X-ray photoelectron spectroscopy (XPS), scanning transmission electron microscopy (STEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), X-ray reflectivity (XRR), and AFM measurements of the reacted crystals demonstrated the formation of an epitaxial (Mn,Ca)CO3 solid solution with a spatially complex composition atop the calcite surface, whereby the first few nanometers were rich in Ca and the Mn content increased with distance from the original calcite surface, culminating in a topmost region of almost pure MnCO3 for the thickest coatings. These findings explain the measured growth rates (the effective lattice mismatch was much smaller than nominal mismatch) and highlight the strong influence played by the substrate on the composition of surface precipitates in aqueous conditions.

  18. Ferro- to antiferromagnetic crossover angle in diphenoxido- and carboxylato-bridged trinuclear Ni(II)₂-Mn(II) complexes: experimental observations and theoretical rationalization.

    Science.gov (United States)

    Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh

    2014-09-02

    Three new trinuclear heterometallic Ni(II)-Mn(II) complexes have been synthesized using a [NiL] metalloligand, where H2L = N,N'-bis(salicylidene)-1,3-propanediamine. The complexes [(NiL)2Mn(OCnn)2(CH3OH)2]·CH3OH (1), [(NiL)2Mn(OPh)2(CH3OH)2][(NiL)2Mn(OPh)2]·H2O (2), and [(NiL)2Mn(OSal)2(CH3OH)2]·2[NiL] (3) (where OCnn = cinnamate, OPh = phenylacetate, OSal = salicylate) have been structurally characterized. In all three complexes, in addition to the double phenoxido bridge, the two terminal Ni(II) atoms are linked to the central Mn(II) by means of a syn-syn bridging carboxylate, giving rise to a linear structure. Complexes 1 and 2 with Ni-O-Mn angles of 97.24 and 96.43°, respectively, exhibit ferromagnetic interactions (J(Ni-Mn) = +1.38 and +0.50 cm(-1), respectively), whereas 3 is antiferromagnetic (J(Ni-Mn) = -0.24 cm(-1)), having an Ni-O-Mn angle of 98.51°. DFT calculations indicate that there is a clear magneto-structural correlation between the Ni-O-Mn angle and J(Ni-Mn) values, which is in agreement with the experimental results.

  19. On the observation of a huge lattice contraction and crystal habit modifications in LiMn2O4 prepared by a fuel assisted solution combustion

    International Nuclear Information System (INIS)

    Ragavendran, K.; Sherwood, D.; Vasudevan, D.; Emmanuel, Bosco

    2009-01-01

    Two batches of poly-crystalline lithium manganate were prepared by a fuel assisted solution combustion method. LiMn 2 O 4 (S) was prepared using starch as the fuel and LiMn 2 O 4 (P) was prepared using poly vinyl alcohol (PVA) as the fuel. XRD studies indicated a significant and consistent shift in the 2θ values of all the hkl peaks to higher values in LiMn 2 O 4 (P) compared to LiMn 2 O 4 (S) indicating a lattice contraction in the former. TG/DTA studies indicated a higher formation temperature (∼25 deg. C higher) for LiMn 2 O 4 (P). The higher formation temperature most likely promotes the oxidation of some Mn 3+ to Mn 4+ with a lower ionic radius causing a lattice contraction. This hypothesis is confirmed through XPS studies which indicated the presence of a higher fraction of Mn 4+ in LiMn 2 O 4 (P) than that present in LiMn 2 O 4 (S). A crystal shape algorithm was used to generate the crystal habits of lithium manganate from their XRD data leading to an understanding on the exposed hkl planes in these materials. From the atomic arrangement on the exposed hkl planes it is predicted that LiMn 2 O 4 (P) would be less prone to manganese dissolution and hence would possess a higher cycle life when compared to LiMn 2 O 4 (S).

  20. On the observation of a huge lattice contraction and crystal habit modifications in LiMn 2O 4 prepared by a fuel assisted solution combustion

    Science.gov (United States)

    Ragavendran, K.; Sherwood, D.; Vasudevan, D.; Emmanuel, Bosco

    2009-08-01

    Two batches of poly-crystalline lithium manganate were prepared by a fuel assisted solution combustion method. LiMn 2O 4(S) was prepared using starch as the fuel and LiMn 2O 4(P) was prepared using poly vinyl alcohol (PVA) as the fuel. XRD studies indicated a significant and consistent shift in the 2 θ values of all the hkl peaks to higher values in LiMn 2O 4(P) compared to LiMn 2O 4(S) indicating a lattice contraction in the former. TG/DTA studies indicated a higher formation temperature (∼25 °C higher) for LiMn 2O 4(P). The higher formation temperature most likely promotes the oxidation of some Mn 3+ to Mn 4+ with a lower ionic radius causing a lattice contraction. This hypothesis is confirmed through XPS studies which indicated the presence of a higher fraction of Mn 4+ in LiMn 2O 4(P) than that present in LiMn 2O 4(S). A crystal shape algorithm was used to generate the crystal habits of lithium manganate from their XRD data leading to an understanding on the exposed hkl planes in these materials. From the atomic arrangement on the exposed hkl planes it is predicted that LiMn 2O 4(P) would be less prone to manganese dissolution and hence would possess a higher cycle life when compared to LiMn 2O 4(S).

  1. Exotic atoms

    International Nuclear Information System (INIS)

    Kunselman, R.

    1993-01-01

    The experiments use a solid hydrogen layer to form muonic hydrogen isotopes that escape into vacuum. The method relies on transfer of the muon from protium to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections, and may be emitted from the surface of the layer. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes. A target has been constructed which exploits muonic atom emission in order to learn more about the energy dependence of transfer and muon molecular formation

  2. Study of the Local Environment of Mn Ions Implanted in GaSb

    International Nuclear Information System (INIS)

    Wolska, A.; Lawniczak-Jablonska, K.; Klepka, M.T.; Barcz, A.; Hallen, A.; Arvanitis, D.

    2010-01-01

    The first attempts to establish an implantation process leading to formation of ferromagnetic inclusions inside the GaSb matrix are presented. Gallium antimonide containing ferromagnetic MnSb precipitations is considered as a promising material for novel spintronic applications. It is possible to obtain such inclusions during the molecular beam epitaxy (MBE) growth. However, for commercial application it would be also important to find an optimal way of producing this kind of inclusions by Mn ions implantation. In order to achieve this goal, several parameters of implantation and post annealing procedures were tested. The ion energy was kept at 10 keV or 150 keV and four different ion doses were applied, as well as various annealing conditions. The analysis of X-ray absorption spectra allowed to estimate the local atomic order around Mn atoms. Depending on the implantation energy and annealing processes, the manganese oxides or manganese atoms located in a heavily defected GaSb matrix were observed. The performed analysis helped in indicating the main obstacles in formation of MnSb inclusions inside the GaSb matrix by Mn ion implantation. (author)

  3. Sonochemical assisted synthesis MnO2/RGO nanohybrid as effective electrode material for supercapacitor.

    Science.gov (United States)

    Ghasemi, Shahram; Hosseini, Sayed Reza; Boore-Talari, Omid

    2018-01-01

    Manganese dioxide (MnO 2 ) needle-like nanostructures are successfully synthesized by a sonochemical method from an aqueous solution of potassium bromate and manganese sulfate. Also, hybride of MnO 2 nanoparticles wrapped with graphene oxide (GO) nanosheets are fabricated through an electrostatic coprecipitation procedure. With adjusting pH at 3.5, positive and negative charges are created on MnO 2 and on GO, respectively which can electrostatically attract to each other and coprecipitate. Then, MnO 2 /GO pasted on stainless steel mesh is electrochemically reduced by applying -1.1V to obtain MnO 2 /RGO nanohybrid. The structure and morphology of the MnO 2 and MnO 2 /RGO nanohybrid are examined by Raman spectroscopy, X-ray diffraction (XRD), atomic force microscopy (AFM), field emission-scanning electron microscopy (FE-SEM), energy dispersive spectroscopy (EDX), and thermal gravimetric analysis (TGA). The capacitive behaviors of MnO 2 and MnO 2 /RGO active materials on stainless steel meshes are investigated by cyclic voltammetry (CV), galvanostatic charge/discharge test and electrochemical impedance spectroscopy (EIS) by a three-electrode experimental setup in an aqueous solution of 0.5M sodium sulfate in the potential window of 0.0-1.0V. The electrochemical investigations reveal that MnO 2 /RGO exhibits high specific capacitance (C s ) of 375Fg -1 at current density of 1Ag -1 and good cycle stability (93% capacitance retention after 500 cycles at a scan rate of 200mVs -1 ). The obtained results give good prospect about the application of electrostatic coprecipitation method to prepare graphene/metal oxides nanohybrids as effective electrode materials for supercapacitors. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Solid solution and amorphous phase in Ti–Nb–Ta–Mn systems synthesized by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Aguilar, C., E-mail: claudio.aguilar@usm.cl [Departamento de Ingeniería Metalúrgica y Materiales, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Guzman, P. [Departamento de Ingeniería Metalúrgica y Materiales, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Lascano, S. [Departamento de Ingeniería Mecánica, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Parra, C. [Departamento de Física, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Bejar, L. [Instituto de Investigaciones Metalúrgicas, Universidad Michoacana de San Nicolás de Hidalgo, Ciudad Universitaria, Morelia C.P. 58000, Michoacán (Mexico); Medina, A. [Facultad de Ingeniería Mecánica, Universidad Michoacana de San Nicolás de Hidalgo, Ciudad Universitaria, C.P. 58000, Michoacán (Mexico); Guzman, D. [Departamento de Metalurgia, Universidad de Atacama, Av. España 485, Copiapó (Chile)

    2016-06-15

    This work discusses the formation of Ti–30Nb–13Ta–xMn (x: 2, 4 and 6 wt%) solid solution by mechanical alloying using a shaker mill. A solid solution was formed after 15 h of milling and an amorphous phase was formed after 30 h of milling, according to X-ray diffraction results. Disappearance of strongest X-ray diffraction peaks of Nb, Ta and Mn indicated the formation of solid solution, while, X-ray diffraction patterns of powders milled for 30 h showed an amorphous hump with crystalline peaks in the angular range of 35–45° in 2θ. TEM image analysis showed the presence of nanocrystalline intermetallic compounds embedded in an amorphous matrix. Mn{sub 2}Ti, MnTi and NbTi{sub 4} intermetallic compounds were detected and revealed crystallites with size ranging from 3 to 20 nm. The Gibbs free energy for the formation of solid solution and amorphous phase of three ternary systems (Ti–Nb–Ta, Ti–Nb–Mn and Ti–Ta–Mn) was calculated using extended Miedema's model. Experimental and thermodynamic data confirmed that solid solution was first formed in the alloy with 6wt% Mn followed by the formation of an amorphous phase as milling time increases. The presence of Mn promoted the formation of amorphous phase because the atomic radius difference between Mn with Ti, Nb and Ta. - Highlights: • Thermodynamics analysis of extension of solid solution of the Ti–Nb–Ta–Mn system. • Formation of amorphous phase and intermetallic compounds were observed. • Nanocrystalline intermetallic compounds were formed with the sizes between 3 and 20 nm.

  5. Synthesis and magnetic properties of layered MnPSxSe3-x (0 < x < 3) and corresponding intercalation compounds of 2,2'-bipyridine

    International Nuclear Information System (INIS)

    Yan, Xiaobing; Chen, Xingguo; Qin, Jingui

    2011-01-01

    Graphical abstract: A series of new layered MnPS x Se 3-x (0 x Se 3-x exhibited antiferromagnetism similar to MnPS 3 or MnPSe 3 , but the intercalation of 2,2'-bipyridine can dramatically change the properties of MnPS x Se 3-x slab. Research highlights: → A series of new MnPS x Se 3-x are designed and synthesized for the first time and their layered structure has been determined. → The intercalation chemistry has been initially studied via the intercalation of 2,2'-bipyridine with MnPS x Se 3-x . → The magnetic properties of the series MnPS x Se 3-x and the corresponding intercalation compounds of 2,2'-bipydine have been studied. And the relationship between the structure and the magnetic propertied has been primarily explored. -- Abstract: In this work, we synthesize a series of new MnPS x Se 3-x (0 1-y PS x Se 3-x (bipy) 4y , x = 1.2, 1.8 and 2.4) via the intercalation of 2,2'-bipyridine with MnPS x Se 3-x . XRD results confirm that MnPS x Se 3-x compounds show the layered structure and can be regarded as the solid solution of MnPS 3 and MnPSe 3 . Magnetic measurements indicate that MnPS x Se 3-x compounds exhibit paramagnetism with negative Weiss constant in the paramagnetic temperature region, and an antiferromagnetic phase transition occurs at the Neel temperature. It is found that the magnetic properties of MnPS x Se 3-x slab are dramatically changed after the intercalation of 2,2'-bipyridine, which is close related to the relative ratio of S and Se atom as well as the intralayered Mn 2+ vacancies of MnPS x Se 3-x slab.

  6. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  7. Core and valence level photoemission and photoabsorption study of icosahedral Al-Pd-Mn quasicrystals

    International Nuclear Information System (INIS)

    Horn, K; Theis, W; Paggel, J J; Barman, S R; Rotenberg, E; Ebert, Ph; Urban, K

    2006-01-01

    The electronic structure of quasicrystalline Al-Pd-Mn is investigated by means of valence and core level photoelectron spectroscopy. Variations of the photoionization cross section in the constituents' valence electronic levels as a function of photon energy are used to identify contributions from the different atomic species, in particular near the Pd 4d Cooper minimum. Resonant photoemission at the Mn 2p absorption edge shows the contribution of the Mn 3d states to the density of states in a region near the Fermi level. The asymmetry of Pd 3d and Mn 2p core level photoemission lines, and its difference for emission from metallic and quasicrystalline phases, are utilized to infer the contributions of the different constituents to the density of states at the Fermi level

  8. Above room-temperature ferromagnetism of Mn delta-doped GaN nanorods

    International Nuclear Information System (INIS)

    Lin, Y. T.; Wadekar, P. V.; Kao, H. S.; Chen, T. H.; Chen, Q. Y.; Tu, L. W.; Huang, H. C.; Ho, N. J.

    2014-01-01

    One-dimensional nitride based diluted magnetic semiconductors were grown by plasma-assisted molecular beam epitaxy. Delta-doping technique was adopted to dope GaN nanorods with Mn. The structural and magnetic properties were investigated. The GaMnN nanorods with a single crystalline structure and with Ga sites substituted by Mn atoms were verified by high-resolution x-ray diffraction and Raman scattering, respectively. Secondary phases were not observed by high-resolution x-ray diffraction and high-resolution transmission electron microscopy. In addition, the magnetic hysteresis curves show that the Mn delta-doped GaN nanorods are ferromagnetic above room temperature. The magnetization with magnetic field perpendicular to GaN c-axis saturates easier than the one with field parallel to GaN c-axis

  9. Structure, reactivity and electronic properties of Mn doped Ni{sub 13} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit, E-mail: abhijit.mookerjee61@gmail.com

    2013-06-15

    In this work we have studied the structural and magnetic properties of Ni{sub 13} cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H{sub 2} molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni{sub 12}Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni{sub 12}MnH{sub 2}. Our analysis of the stability and HOMO–LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H{sub 2} absorption in the doped Ni{sub 13−m}Mn{sub m} alloy clusters. This has been reported earlier for smaller Ni{sub n} clusters [1].

  10. Structure, reactivity and electronic properties of Mn doped Ni13 clusters

    International Nuclear Information System (INIS)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit

    2013-01-01

    In this work we have studied the structural and magnetic properties of Ni 13 cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H 2 molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni 12 Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni 12 MnH 2 . Our analysis of the stability and HOMO–LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H 2 absorption in the doped Ni 13−m Mn m alloy clusters. This has been reported earlier for smaller Ni n clusters [1

  11. Visible-light electroluminescence in Mn-doped GaAs light-emitting diodes

    International Nuclear Information System (INIS)

    Nam Hai, Pham; Maruo, Daiki; Tanaka, Masaaki

    2014-01-01

    We observed visible-light electroluminescence (EL) due to d-d transitions in light-emitting diodes with Mn-doped GaAs layers (here, referred to as GaAs:Mn). Besides the band-gap emission of GaAs, the EL spectra show two peaks at 1.89 eV and 2.16 eV, which are exactly the same as 4 A 2 ( 4 F) → 4 T 1 ( 4 G) and 4 T 1 ( 4 G) → 6 A 1 ( 6 S) transitions of Mn atoms doped in ZnS. The temperature dependence and the current-density dependence are consistent with the characteristics of d-d transitions. We explain the observed EL spectra by the p-d hybridized orbitals of the Mn d electrons in GaAs

  12. Structural characterization of half-metallic Heusler compound NiMnSb

    Energy Technology Data Exchange (ETDEWEB)

    Nowicki, L. E-mail: lech.nowicki@fuw.edu.pl; Abdul-Kader, A.M.; Bach, P.; Schmidt, G.; Molenkamp, L.W.; Turos, A.; Karczewski, G

    2004-06-01

    High resolution X-ray diffraction (HRXRD) and Rutherford backscattering/channeling (RBS/c) techniques were used to characterize layers of NiMnSb grown by molecular beam epitaxy (MBE) on InP with a In{sub x}Ga{sub 1-x}As buffer. Angular scans in the channeling mode reveal that the crystal structure of NiMnSb is tetragonally deformed with c/a=1.010{+-}0.002, in agreement with HRXRD data. Although HRXRD demonstrates the good quality of the pseudomorphic NiMnSb layers the channeling studies show that about 20% of atoms in the layers do not occupy lattice sites in the [0 0 1] rows of NiMnSb. The possible mechanisms responsible for the observed disorder are discussed.

  13. Control of electrolytic refinement of silver by atomic absorption method

    International Nuclear Information System (INIS)

    Kulish, N.G.; Burylev, B.P.

    1983-01-01

    Results of atomic absorption determination of 18 elements: Fe, Cu, Zn, Cd, Bi, Ga, In, Ca, Mg, K, Na, Sb, Te, Ni, Co, Cr, Mn, Pb in silver and electrolytes are presented. When determining impurities in silver the basis has been separated by the extraction of O-isopropyl-N-ethyl thiocarbamate in the 1M HN0 3 medium. Optimum measuring conditions and the range of linear dependence between concentration and atomic absorption value are given

  14. Observation of Atom Wave Phase Shifts Induced by Van Der Waals Atom-Surface Interactions

    International Nuclear Information System (INIS)

    Perreault, John D.; Cronin, Alexander D.

    2005-01-01

    The development of nanotechnology and atom optics relies on understanding how atoms behave and interact with their environment. Isolated atoms can exhibit wavelike (coherent) behavior with a corresponding de Broglie wavelength and phase which can be affected by nearby surfaces. Here an atom interferometer is used to measure the phase shift of Na atom waves induced by the walls of a 50 nm wide cavity. To our knowledge this is the first direct measurement of the de Broglie wave phase shift caused by atom-surface interactions. The magnitude of the phase shift is in agreement with that predicted by Lifshitz theory for a nonretarded van der Waals interaction. This experiment also demonstrates that atom waves can retain their coherence even when atom-surface distances are as small as 10 nm

  15. α-MnO2 nanowires transformed from precursor δ-MnO2 by refluxing under ambient pressure: The key role of pH and growth mechanism

    International Nuclear Information System (INIS)

    Zhang Qin; Xiao Zhidong; Feng Xionghan; Tan Wenfeng; Qiu Guohong; Liu Fan

    2011-01-01

    α-MnO 2 nanowires were obtained by reflux treatment of precursor δ-MnO 2 in acidic medium under ambient pressure. The great effects of pH on the transformation of δ-MnO 2 to α-MnO 2 and the concentration of coexistent cations (K + , Mn 2+ ) was investigated in systematically designed experiments by using powder X-ray diffraction and atomic absorption spectrometry analysis. The specific surface area of the products could be simply controlled by adjusting the initial pH value of the suspension. The micro-morphologies during the transition process from the precursors to final products were characterized by SEM and TEM. A dissolution-recrystallization mechanism was proposed to describe the growth process of the one-dimensional nanowire. MnO x units or MnO 6 octahedra was formed firstly from the dissolution of outmost surfaces of δ-MnO 2 , followed by a rearrangement/crystallization to form one-dimensional α-MnO 2 nanowire. In addition, the time-dependent process of dissolution would take place gradually from the external to internal of the precursor.

  16. Order parameters and magnetocrystalline anisotropy of off-stoichiometric D0{sub 22} Mn{sub 2.36}Ga epitaxial films grown on MgO (001) and SrTiO{sub 3} (001)

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hwachol; Sukegawa, Hiroaki, E-mail: sukegawa.hiroaki@nims.go.jp; Mitani, Seiji; Hono, Kazuhiro [National Institute for Materials Science (NIMS), Sengen 1-2-1, Tsukuba, Ibaraki 305-0047 (Japan)

    2015-07-21

    We study the relationship between long range order parameters and the magnetocrystalline anisotropy of off-stoichiometric D0{sub 22} Mn{sub 2.36}Ga (MnGa) epitaxial films grown on MgO (001) and SrTiO{sub 3} (STO) (001) single crystalline substrates. MnGa films deposited on MgO (001) show rather large irregular variation in magnetization with increasing substrate temperature in spite of the improved long range order of total atomic sites. The specific site long range order of Mn-I site characterized in the [101] orientation revealed the fluctuation of the occupation fraction of two Mn atomic sites with elevated substrate temperature, which appears more relevant to the observed magnetization change than the long range order of the total atomic sites. In case of MnGa films grown on the lattice-matched STO (001), high long range order of the total atomic sites in spite of the existence of secondary phase represents that the lattice mismatch plays a crucial role in determining the atomic arrangement of Mn and Ga atoms in the off-stoichiometric compositional case of MnGa.

  17. Nanostructure formation during relatively high temperature growth of Mn-doped GaAs by molecular beam epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Del Río-De Santiago, A.; Méndez-García, V.H. [CIACyT-UASLP, Sierra Leona Av. # 550, Lomas 2a Secc, San Luis Potosí, S.L.P. 78210, México (Mexico); Martínez-Velis, I.; Casallas-Moreno, Y.L. [Physics Department, CINVESTAV-IPN, Apdo. Postal 14470 D. F. México, México (Mexico); López-Luna, E. [CIACyT-UASLP, Sierra Leona Av. # 550, Lomas 2a Secc, San Luis Potosí, S.L.P. 78210, México (Mexico); Yu Gorbatchev, A. [IICO-UASLP, Av. Karakorum 1470, Lomas 4a. Sección, San Luis Potosí, S.L.P. 78210, México (Mexico); López-López, M. [Physics Department, CINVESTAV-IPN, Apdo. Postal 14470 D. F. México, México (Mexico); Cruz-Hernández, E., E-mail: esteban.cruz@uaslp.mx [CIACyT-UASLP, Sierra Leona Av. # 550, Lomas 2a Secc, San Luis Potosí, S.L.P. 78210, México (Mexico)

    2015-04-01

    Highlights: • The formation of different kind of nanostructures in GaMnAs layers depending on Mn concentration at relative HT-MBE is reported. In this Mn% range, it is found the formation of nanogrooves, nanoleaves, and nanowires. • It is shown the progressive photoluminescence transitions from purely GaAsMn zinc blende (for Mn% = 0.01) to a mixture of zinc blende and wurtzite GaAsMn (for Mn% = 0.2). • A critical thickness for the Mn catalyst effect was determined by RHEED. - Abstract: In the present work, we report on molecular beam epitaxy growth of Mn-doped GaAs films at the relatively high temperature (HT) of 530 °C. We found that by increasing the Mn atomic percent, Mn%, from 0.01 to 0.2, the surface morphology of the samples is strongly influenced and changes from planar to corrugated for Mn% values from 0.01 to 0.05, corresponding to nanostructures on the surface with dimensions of 200–300 nm and with the shape of leave, to nanowire-like structures for Mn% values above 0.05. From reflection high-energy electron diffraction patterns, we observed the growth mode transition from two- to three-dimensional occurring at a Mn% exceeding 0.05. The optical and electrical properties were obtained from photoluminescence (PL) and Hall effect measurements, respectively. For the higher Mn concentration, besides the Mn related transitions at approximately 1.41 eV, PL spectra sharp peaks are present between 1.43 and 1.49 eV, which we related to the coexistence of zinc blende and wurtzite phases in the nanowire-like structures of this sample. At Mn% of 0.04, an increase of the carrier mobility up to a value of 1.1 × 10{sup 3} cm{sup 2}/Vs at 77 K was found, then decreases as Mn% is further increased due to the strengthening of the ionized impurity scattering.

  18. Growth and characterization of ultrathin epitaxial MnO film on Ag(001)

    Science.gov (United States)

    Kundu, Asish K.; Menon, Krishnakumar S. R.

    2016-07-01

    We present here a comprehensive growth procedure to obtain a well-ordered MnO(001) ultrathin film on Ag(001) substrate. Depending upon the oxygen partial pressure during the growth, different phases of manganese oxide have been detected by Low Energy Electron Diffraction (LEED) and X-ray Photoelectron Spectroscopic (XPS) studies. A modified growth scheme has been adopted to get well-ordered and stoichiometric MnO(001) ultrathin film. The detailed growth mechanism of epitaxial MnO film on Ag(001) has been studied step by step, using LEED and XPS techniques. Observation of sharp (1 × 1) LEED pattern with a low inelastic background, corresponds to a long-range atomic order with low defect densities indicating the high structural quality of the film. The Mn 2p and Mn 3s core-level spectra confirm the oxidation state as well as the stoichiometry of the grown MnO films. Apart from the growth optimization, the evolution of strain relaxation of the MnO(001) film with film thickness has been explored.

  19. Magnetic properties in (Mn,Fe)-codoped ZnO nanowire

    International Nuclear Information System (INIS)

    Cao, Huawei; Lu, Pengfei; Cong, Zixiang; Yu, Zhongyuan; Cai, Ningning; Zhang, Xianlong; Gao, Tao; Wang, Shumin

    2013-01-01

    Using the first-principles density functional theory, we have studied the electronic structures and magnetic properties of Mn/Fe codoped ZnO nanowires systematically. The calculated results of formation energy indicate that the configuration of the lowest energy where Mn and Fe atoms form nearest neighbors on the outer cylindrical surface layer along the [0001] direction, will be determined. The magnetic coupling of 8 types of Mn/Fe codoped ZnO nanowires was investigated and ferromagnetic state was found in certain configurations. The mechanism is from the fierce hybridization between 3d of Mn and Fe with O 2p near the Fermi level. The relative energy difference for configuration VIII is 0.221 eV, which indicates that room temperature ferromagnetism could be obtained in such a system and Mn/Fe codoped ZnO nanowires are a promising nanoscale spintronic material. - Highlights: • The stable structure prefers that Mn/Fe form nearest neighbors on the outer surface. • The fierce p–d hybridization is responsible for ferromagnetic (FM) coupling. • Mn/Fe codoped ZnO nanowire is a promising FM semiconductor material

  20. Magnetic properties in (Mn,Fe)-codoped ZnO nanowire

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Huawei [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876 (China); Lu, Pengfei, E-mail: photon.bupt@gmail.com [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876 (China); Cong, Zixiang [School of Information and Communication Engineering, Beijing University of Posts and Telecommunications, Beijing 100976 (China); Yu, Zhongyuan; Cai, Ningning; Zhang, Xianlong [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876 (China); Gao, Tao [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Wang, Shumin [Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology, 41296 Gothenburg (Sweden); State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China)

    2013-12-02

    Using the first-principles density functional theory, we have studied the electronic structures and magnetic properties of Mn/Fe codoped ZnO nanowires systematically. The calculated results of formation energy indicate that the configuration of the lowest energy where Mn and Fe atoms form nearest neighbors on the outer cylindrical surface layer along the [0001] direction, will be determined. The magnetic coupling of 8 types of Mn/Fe codoped ZnO nanowires was investigated and ferromagnetic state was found in certain configurations. The mechanism is from the fierce hybridization between 3d of Mn and Fe with O 2p near the Fermi level. The relative energy difference for configuration VIII is 0.221 eV, which indicates that room temperature ferromagnetism could be obtained in such a system and Mn/Fe codoped ZnO nanowires are a promising nanoscale spintronic material. - Highlights: • The stable structure prefers that Mn/Fe form nearest neighbors on the outer surface. • The fierce p–d hybridization is responsible for ferromagnetic (FM) coupling. • Mn/Fe codoped ZnO nanowire is a promising FM semiconductor material.

  1. Direct observation of doping incorporation pathways in self-catalytic GaMnAs nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Kasama, T., E-mail: tk@cen.dtu.dk; Yazdi, S. [Center for Electron Nanoscopy, Technical University of Denmark, DK-2800 Kongens Lyngby (Denmark); Thuvander, M. [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Siusys, A. [Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, PL-02-668 Warszawa (Poland); Gontard, L. C. [Instituto de Ciencia de Materiales de Sevilla (CSIC-US), C/Américo Vespucio 49, 41092 Seville (Spain); Kovács, A.; Duchamp, M.; Dunin-Borkowski, R. E. [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Grünberg Institute, Forschungszentrum Jülich, D-52425 Jülich (Germany); Gustafsson, A. [Solid State Physics and the Nanometer Structure Consortium, Lund University, P.O. Box 118, SE-221 00 Lund (Sweden); Sadowski, J. [Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, PL-02-668 Warszawa (Poland); MAX-IV Laboratory, Lund University, P.O. Box 118, SE-221 00 Lund (Sweden)

    2015-08-07

    Doping mechanisms of Mn in GaAs nanowires (NWs) that have been grown self-catalytically at 600 °C by molecular beam epitaxy (MBE) are investigated using advanced electron microscopy techniques and atom probe tomography. Mn is found to be incorporated primarily in the form of non-magnetic tetragonal Ga{sub 0.82}Mn{sub 0.18} nanocrystals in Ga catalyst droplets at the ends of the NWs, while trace amounts of Mn (22 ± 4 at. ppm) are also distributed randomly in the NW bodies without forming clusters or precipitates. The nanocrystals are likely to form after switching off the reaction in the MBE chamber, since they are partially embedded in neck regions of the NWs. The Ga{sub 0.82}Mn{sub 0.18} nanocrystals and the low Mn concentration in the NW bodies are insufficient to induce a ferromagnetic phase transition, suggesting that it is difficult to have high Mn contents in GaAs even in 1-D NW growth via the vapor-liquid-solid process.

  2. Oximato bridged Rh M and Rh M species (M = Mn, Co, Ni; M = Cu, Ag)

    Indian Academy of Sciences (India)

    WINTEC

    MnO6 coordination sphere is spanned by four oximato oxygen atoms and two water molecules lying in ... The manganese system displays a strong EPR signal near g = 2⋅00. In the ... Electronic and IR spectra were recorded ... Microanalysis (C, H, N) were performed us- .... Selected characterization data are given in the ex-.

  3. Assessment of the concentration of Cr, Mn and Fe in sediment using ...

    African Journals Online (AJOL)

    In the present study, laser-induced breakdown spectroscopy (LIBS) has been applied for the determination of levels of Cr, Mn and Fe in sediment samples and the results have been compared with that of flame-atomic absorption spectroscopy (F-AAS). Fourteen sediment samples were collected from Tinishu Akaki River ...

  4. Local structure of 57Mn/57Fe implanted into lithium hydride

    International Nuclear Information System (INIS)

    Miyazaki, Jun; Nagatomo, Takashi; Kobayashi, Yoshio

    2013-01-01

    We report the in-beam Moessbauer Spectra of 57 Mn implanted into polycrystalline LiH at under room temperature. As compared with the result of DFT calculations, 57 Fe atoms were implanted into Li or H substitutional site in LiH crystal. With an increase the sample temperature, we could observe the decrease of lattice defects. (author)

  5. Investigation of the crystallographic structure of hydrogenated (Ga,Mn)As

    Energy Technology Data Exchange (ETDEWEB)

    Bihler, Christoph; Huebl, Hans; Galler, Bastian; Brandt, Martin [Walter Schottky Institut, TU Muenchen, Am Coulombwall 3, 85748 Garching (Germany); Martinez-Criado, Gema; Ciatto, Gianluca [ESRF, 6 rue J. Horowitz, Boite Postale 220, 38043 Grenoble (France); Bonapasta, Aldo Amore; Filippone, Francesco [ISM, Via Salaria, CP 10, 00016 Monterotondo Stazione (Italy); Schoch, Wladimir; Limmer, Wolfgang [Institut fuer Halbleiterphysik, Universitaet Ulm, 89069 Ulm (Germany)

    2007-07-01

    The lattice expansion of (Ga,Mn)As samples after deuteration {lambda}V{sub D}/V{sub Mn-As}atom bond-centered (BC) between the Mn and a neighboring As atom, but the difference to the volume expansion expected for the antibonding (AB) configuration is too small to draw unambiguous conclusions. However, the absence of a second peak or shoulder in the Fourier transform of the Mn K-edge extended X-ray absorption fine structure (EXAFS) {chi} function corresponding to the first coordination shell of deuterated samples, as well as the comparison of the corresponding X-ray absorption near edge structure (XANES) with simulations of the different complexes strongly suggests that the BC complex predicted by theoretical calculations can be excluded in the deuterated samples. Rather, both EXAFS and XANES spectra can be explained by the formation of AB complexes or complexes in which the D atom is not bound to a nearest As neighbor, but a more distant As atom.

  6. Magnetic properties of the CrMnFeCoNi high-entropy alloy

    International Nuclear Information System (INIS)

    Schneeweiss, Oldřich; Friák, Martin; Masaryk University, Brno; Dudová, Marie; Holec, David

    2017-01-01

    In this paper, we present experimental data showing that the equiatomic CrMnFeCoNi high-entropy alloy undergoes two magnetic transformations at temperatures below 100 K while maintaining its fcc structure down to 3 K. The first transition, paramagnetic to spin glass, was detected at 93 K and the second transition of the ferromagnetic type occurred at 38 K. Field-assisted cooling below 38 K resulted in a systematic vertical shift of the hysteresis curves. Strength and direction of the associated magnetization bias was proportional to the strength and direction of the cooling field and shows a linear dependence with a slope of 0.006 ± 0.001 emu T. The local magnetic moments of individual atoms in the CrMnFeCoNi quinary fcc random solid solution were investigated by ab initio (electronic density functional theory) calculations. Results of the numerical analysis suggest that, irrespective of the initial configuration of local magnetic moments, the magnetic moments associated with Cr atoms align antiferromagnetically with respect to a cumulative magnetic moment of their first coordination shell. The ab initio calculations further showed that the magnetic moments of Fe and Mn atoms remain strong (between 1.5 and 2 μ B ), while the local moments of Ni atoms effectively vanish. Finally, these results indicate that interactions of Mn- and/or Fe-located moments with the surrounding magnetic structure account for the observed macroscopic magnetization bias.

  7. Graphene nanoplate-MnO2 composites for supercapacitors: a controllable oxidation approach

    Science.gov (United States)

    Huang, Huajie; Wang, Xin

    2011-08-01

    Graphene nanoplate-MnO2 composites have been synthesized by oxidising part of the carbon atoms in the framework of graphene nanoplates at ambient temperature. The composites were characterized by means of X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry (CV). It was found that the oxidation extent of the carbon atoms in the graphene framework in these composites was dependent on the reaction time, which also influenced their microstructure, morphology and electrochemical properties. Compared with MnO2 nanolamellas, the nanocomposite prepared with a reaction time of 3 h reveals better electrochemical properties as a supercapacitor electrode material.Graphene nanoplate-MnO2 composites have been synthesized by oxidising part of the carbon atoms in the framework of graphene nanoplates at ambient temperature. The composites were characterized by means of X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry (CV). It was found that the oxidation extent of the carbon atoms in the graphene framework in these composites was dependent on the reaction time, which also influenced their microstructure, morphology and electrochemical properties. Compared with MnO2 nanolamellas, the nanocomposite prepared with a reaction time of 3 h reveals better electrochemical properties as a supercapacitor electrode material. Electronic supplementary information (ESI) available: Fig. S1, AFM image (5 μm × 5 μm) of graphene nanoplate-MnO2 composite obtained at 3 h; Fig. S2, nitrogen adsorption/desorption isotherm of graphene nanoplate-MnO2 composite obtained at 3 h. See DOI: 10.1039/c1nr10229j

  8. Oxygen isotope effect in 55Mn and 95Mo NMR spectra of the permanganate and molybdate ion

    International Nuclear Information System (INIS)

    Buckler, K.U.; Haase, A.R.; Lutz, O.; Mueller, M.; Nolle, A.

    1977-01-01

    By Fourier transform NMR spectroscopy the 55 Mn and 95 Mo resonance lines in the different permanganate and molybdate species Mn 16 Osub(4-n) 18 Osub(n) - and Mo 16 Osub(4-n) 18 Osub(n) 2- (n = 0,1,2,3,4) have been resolved in aqueous solutions of potassium permanganate and sodium molybdate. An isotopic effect on the Larmor frequency for 55 Mn of (0.59+-0.02)ppm and for 95 Mo of (0.25+-0.01)ppm to lower frequency has been found for the substitution of one 16 O atom by one 18 O atom. The relaxation rates 1/T 1 of 55 Mn in the different lines of the permanganate solution are equal within the limits of error. The oxygen exchange rate for the water-permanganate system has been evaluated. (orig.) [de

  9. Calix[4]arene supported clusters: a dimer of [Mn(III)Mn(II)] dimers

    DEFF Research Database (Denmark)

    Taylor, Stephanie M; McIntosh, Ruaraidh D; Beavers, Christine M

    2011-01-01

    Phosphinate ligands allow for the transformation of a calix[4]arene supported [Mn(III)(2)Mn(II)(2)] tetramer cluster motif into an unusual [Mn(III)Mn(II)](2) dimer of dimers; the clusters self-assemble in the crystal to form bi-layer arrays reminiscent of the typical packing of calixarene solvates....

  10. Investigation of Y{sub 6}Mn{sub 23} and YMn{sub 12} intermetallic alloys under high hydrogen pressure

    Energy Technology Data Exchange (ETDEWEB)

    Filipek, S M; Sato, R [Inst. of Phys. Chem. PAS, ul. Kasprzaka 44, 01-224 Warsaw (Poland); Kuriyama, N; Tanaka, H; Takeichi, N, E-mail: smf@ichf.edu.p [National Institute of Adv. Ind. Science and Techn. 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577 (Japan)

    2010-03-01

    Among three intermetallic compounds existing in Y-Mn system the YMn{sub 2} and Y{sub 6}Mn{sub 23} can easily form interstitial hydrides while for YMn{sub 12} existence of hydride has never been reported. At moderate hydrogen pressure YMn{sub 2} and Y{sub 6}Mn{sub 23} transform into YMn{sub 2}H{sub 4.5} and Y{sub 6}Mn{sub 23}H{sub 25} respectively. At high hydrogen pressure the YMn{sub 2} (C15 or C14 parent structure) forms a unique YMn{sub 2}H{sub 6} (s.g. Fm3m) complex hydride of fluorite structure in which one Mn atom Mn(1) and Y randomly occupy the 8c sites while second manganese (Mn2) in position 4a forms complex anion with 6 hydrogen atoms located in positions 24e. Formation of YMn{sub 2}H{sub 6} independently of the structure of parent phase (C14 or C15) as well as occupation of the same site (8c) by Y and Mn(1) atoms suggested that also Y{sub 6}Mn{sub 23} and YMn{sub 12} could transform into YMn{sub 2}H{sub 6} - type hydride in which suitable number of Y atoms will be substituted by Mn(1) in the 8c positions. This assumption was confirmed by exposing R{sub 6}Mn{sub 23} and RMn{sub 12} to 1 GPa of hydrogen pressure at 100{sup 0}C. Formation of (R{sub x}Mn{sub 2-x})MnH{sub 6} (where x = 18/29 or 3/13 for R{sub 6}Mn{sub 23} and RMn{sub 12} hydrides respectively) was confirmed by XRD. Hydrogen concentration in both R{sub 6}Mn{sub 23} and RMn{sub 12} based hydrides reached H/Me = 2 thus value two times higher than in R{sub 6}Mn{sub 23}H{sub 25}.

  11. First-principle study on magnetic properties of Mn/Fe codoped ZnS

    Energy Technology Data Exchange (ETDEWEB)

    Chen Hongxia, E-mail: chenhongxia1@sina.com [College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002 (China); Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China)

    2012-07-15

    We studied the magnetic properties of Mn/Fe codoped ZnS comparatively with and without defects using first-principle calculation. The calculated results indicate that the Mn/Fe codoped ZnS system tends to stabilize in a ferrimagnetic (FiM) configuration. To obtain a ferromagnetic (FM) configuration, we consider the doped system with defects, such as S or Zn vacancy. The calculated results indicate that the doped system with Zn vacancy favors FiM states. Although the FM states of the doped system with S vacancy are more stable than the FiM states in negative charge states, the FM states are not stable enough to exist. Finally, we replaced an S atom by a C atom in the doped system. The C atom prefers to substitute the S atom connecting Mn and Fe atoms. The formation energy of this defect is -0.40 eV, showing that Mn/Fe/C codoped ZnS can be fabricated easily by experiments. Furthermore, the FM state was lower in energy than the FiM state by 114 meV. Such a large energy difference between the FM and FiM states implies that room temperature ferromagnetism could be expected in such a system. - Highlights: Black-Right-Pointing-Pointer Mn/Fe codoped ZnS system tends to stabilize in a ferrimagnetic configuration with or without defects. Black-Right-Pointing-Pointer By additional C codoping, the doped system tends to stabilize in a ferromagnetic configuration. Black-Right-Pointing-Pointer Energy difference between ferrimagnetic and ferromagnetic states is 114 meV. Black-Right-Pointing-Pointer This indicates room temperature ferromagnetism can be likely in such a system.

  12. High-resolution parallel electron energy-loss spectroscopy of MnL2,3-edges in inorganic manganese compounds

    International Nuclear Information System (INIS)

    Garvie, L.A.J.; Craven, A.J.

    1994-01-01

    Parallel electron energy-loss spectroscopy (PEELS) in a scanning transmission electron microscope (STEM) was used to record the Mn L 2,3 -edges from a range of natural and synthetic manganese containing materials, covering valences 0, II, III, IV and VII, with an energy resolution of ca. 0.5 eV. The Mn L 2,3 electron-loss near-edge structure (ELNES) of these edges provided a sensitive fingerprint of its valence. The Mn 2+ L 2,3 -edges show little sensitivity to the local site symmetry of the ligands surrounding the manganese. This is illustrated by comparing the Mn L 2,3 -edges from 4-, 6-and 8-fold coordinated Mn 2+ . In contrast, the Mn L 3 -edges from Mn 3+ and Mn 4+ containing minerals exhibited ELNES that are interpreted in terms of a crystals-field splitting of the 3d electrons, governed by the symmetry of the surrounding ligands. The Mn L 3 -edges for octahedrally coordinated Mn 2+ , Mn 3+ and Mn 4+ showed variations in their ELNES that were sensitive to the crystal-field strength. The crystal-field strength (10Q) was measured from these edges and compared very well with published optically determinted values. The magnitude of 10Dq measured from the Mn L 3 -edges and their O K-edge prepeaks of the manganese oxides were almost identical. This further confirms that the value of 10Dq measured at the Mn L 3 -edge is correct. Selected spectra are compared with theoretical 2p atomic multiplet spectra and the differences and similarities are explained in terms of the covalency and site symmetry of the manganese. The Mn L 3 -edges allow the valence of the manganese to be ascertained, even in multivalent state materials, and can also be used to dtermin 10Dq. (orig.)

  13. The structural, electronic and magnetic properties of Ga{sub 8−x}Mn{sub x}As{sub 8} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Gu, Gangxu [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Xiang, Gang, E-mail: gxiang@scu.edu.cn [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Luo, Jia; Tang, Zhijie [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Zhang, Xi, E-mail: xizhang@scu.edu.cn [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China)

    2015-06-15

    We systematically investigate the ground-state magnetic properties of Ga{sub 8−x}Mn{sub x}As{sub 8} clusters (x=0, 2, 4, 6, and 8) within the framework of density functional theory (DFT) using a strategy that successively adopts the particle swarm optimization (CALYPSO) code and fixed spin-moment (FSM) method. The results show that for Ga{sub 8−x}Mn{sub x}As{sub 8} in the ground states or low-lying isomers, Mn atoms tend to assemble at the core of the clusters and the ferrimagnetic Mn–Mn couplings are identified for Ga{sub 8−x}Mn{sub x}As{sub 8} (x=4, 6, and 8), while Ga{sub 8}As{sub 8} and Ga{sub 6}Mn{sub 2}As{sub 8} are nonmagnetic. The possibility of multiple ground states of Ga{sub 8−x}Mn{sub x}As{sub 8} (x=4, 6, and 8) is also demonstrated. The binding energy and LUMO–HOMO gap analysis show that Ga{sub 8−x}Mn{sub x}As{sub 8} clusters with large x are more likely synthesized and exhibit stronger chemical reactivity. - Highlights: • The ground-state structural and magnetic configurations of Ga{sub 8-x}Mn{sub x}As{sub 8} clusters are predicted by using the particle swarm optimization (CALYPSO) code and fixed spin-moment method. • For the ground state and low-lying isomers of Ga{sub 8−x}Mn{sub x}As{sub 8} clusters, Mn atoms are gathered at the core of cluster, and ferrimagnetic Mn–Mn coupling is found. • Ga{sub 8−x}Mn{sub x}As{sub 8} with large x is more likely formed and reacts with each other to create larger clusters.

  14. Defect analysis of NiMnSb epitaxial layers

    Energy Technology Data Exchange (ETDEWEB)

    Nowicki, L. [Andrzej SoItan Institute for Nuclear Studies, ul. Hoza 69, 00-681 Warsaw (Poland)]. E-mail: lech.nowicki@fuw.edu.pl; Turos, A. [Andrzej SoItan Institute for Nuclear Studies, ul. Hoza 69, 00-681 Warsaw (Poland); Institute of Electronic Materials Technology, Wolczynska 133, 01-919 Warsaw (Poland); Stonert, A. [Andrzej SoItan Institute for Nuclear Studies, ul. Hoza 69, 00-681 Warsaw (Poland); Garrido, F. [Centre de Spectrometrie Nucleaire et Spectrometrie de Masse, CNRS-IN2P3-Universite Paris-Sud, 91405 Orsay (France); Molenkamp, L.W. [Department of Physics, University Wuerzburg, Am Hubland, 97074 Wuerzburg (Germany); Bach, P. [Department of Physics, University Wuerzburg, Am Hubland, 97074 Wuerzburg (Germany); Schmidt, G. [Department of Physics, University Wuerzburg, Am Hubland, 97074 Wuerzburg (Germany); Karczewski, G. [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland); Muecklich, A. [Forschungszentrum Rossendorf, Institut fuer Ionenstrahlphysik und Materialforschung, POB 510119, 01314 Dresden (Germany)

    2005-10-15

    NiMnSb layers grown on InP substrates with InGaAs buffer were studied by the backscattering/channeling spectrometry (RBS/C) with He beams. The nature of predominant defects observed in the layers was studied by determination of incident-energy dependence of the relative channeling yield. The defects are described as a combination of large amount of interstitial atoms and of stacking faults or grain boundaries. The presence of grains was confirmed by transmission electron microscopy.

  15. EXAFS study of Mn{sub 1.28}Fe{sub 0.67}P{sub 0.46}Si{sub 0.54} compound with first-order phase transition

    Energy Technology Data Exchange (ETDEWEB)

    L, Yingjie; Huliyageqi, B; Haschaolu, W; Song, Zhiqiang [Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, Physics and Electronic Information College, Inner Mongolia Normal University, Hohhot 010022 (China); Tegus, O, E-mail: tegusph@imnu.edu.cn [Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, Physics and Electronic Information College, Inner Mongolia Normal University, Hohhot 010022 (China); Nakai, Ikuo [Department of Electrical and Electronic Engineering, Tottori University, Tottori 680-8552 (Japan)

    2014-10-15

    Highlights: • We have investigated the Fe and Mn K edge XAFS spectra of the Mn{sub 1.28}Fe{sub 0.67}P{sub 0.46}Si{sub 0.54} compound at 25 K and 295 K. • The site occupation of the Fe and Mn atoms and local structure of Mn{sub 1.28}Fe{sub 0.67}P{sub 0.46}Si{sub 0.54} are determined. • The atomic distances between Fe–Fe in c-plane for the ferromagnetic state are larger than those in the paramagnetic state. - Abstract: The Fe{sub 2}P-type MnFe(P,Si) compounds are investigated by means of magnetic measurements and X-ray absorption fine structure spectroscopy. Magnetic measurements show that the Mn{sub 1.28}Fe{sub 0.67}P{sub 0.46}Si{sub 0.54} compound undergoes a first-order phase transition at the Curie temperature of 254 K. The Fe K-edge and Mn K-edge X-ray absorption fine structure spectra show that Mn atom mainly located at the 3g sites, while the 3f sites are occupied by Fe atoms and Mn atom randomly. The distances between the Fe atom and its nearest neighbor atoms in a triangle Fe–Mn–Fe change from 2.80 Å at 25 K to 2.74 Å at 300 K. On the other hand, the distances between Fe atom and its second neighbor atoms change from 4.06 Å at 25 K to 4.02 Å at 300 K.

  16. Atomic reactor thermal engineering

    International Nuclear Information System (INIS)

    Kim, Gwang Ryong

    1983-02-01

    This book starts the introduction of atomic reactor thermal engineering including atomic reaction, chemical reaction, nuclear reaction neutron energy and soon. It explains heat transfer, heat production in the atomic reactor, heat transfer of fuel element in atomic reactor, heat transfer and flow of cooler, thermal design of atomic reactor, design of thermodynamics of atomic reactor and various. This deals with the basic knowledge of thermal engineering for atomic reactor.

  17. Atomic energy

    International Nuclear Information System (INIS)

    Ramanna, R.

    1978-01-01

    Development of nuclear science in India, particularly the research and development work at the Bhabha Atomic Research Centre (BARC), Bombay, is described. Among the wide range of materials developed for specific functions under rigorous conditions are nuclear pure grade uranium, zirconium and beryllium, and conventional materials like aluminium, carbon steel and stainless steels. Radioisotopes are produced and used for tracer studies in various fields. Various types of nuclear gauges and nuclear instruments are produced. Radiations have been used to develop new high yielding groundnut mutants with large kernals. The sterile male technique for pest control and radiosterilization technique to process potatoes, onions and marine foods for storage are ready for exploitation. Processes and equipment have been developed for production of electrolytic hydrogen, electrothermal phosphorus and desalinated water. Indigenously manufactured components and materials are now being used for the nuclear energy programme. Indian nuclear power programme strategy is to build heavy water reactors and to utilise their byproduct plutonium and depleted uranium to feed fast breeder reactors which will produce more fissile material than burnt. Finally a special mention has been made of the manpower development programme of the BARC. BARC has established a training school in 1957 giving advanced training in physics, chemistry and various branches of engineering and metallurgy

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

    International Nuclear Information System (INIS)

    Franco, M.B.

    1986-01-01

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

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

    International Nuclear Information System (INIS)

    Franco, M.B.

    1985-01-01

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

  20. Covalent bonds and their crucial effects on pseudogap formation in α-Al(Mn,Re)Si icosahedral quasicrystalline approximant

    International Nuclear Information System (INIS)

    Kirihara, K.; Nagata, T.; Kimura, K.; Kato, K.; Takata, M.; Nishibori, E.; Sakata, M.

    2003-01-01

    X-ray charge densities of Al-based icosahedral quasicrystalline approximant crystals α-AlReSi, α-AlMnSi, and Al 12 Re were observed by a combination of the maximum entropy method with the Rietveld method. We successfully obtained the clear images of interatomic covalent bonds between Al and transition metals (Mn, Re) and those in the Al (or Si) icosahedron in Mackay icosahedral clusters of both α-AlReSi and α-AlMnSi approximant crystals. The bonding nature of the three kinds of glue atom sites connecting Mackay icosahedral clusters was also clarified. This covalent bonding nature should strongly relate with the enhancement of the electron density-of-states pseudogap near the Fermi level. In addition, the interatomic covalent bonds of α-AlReSi are stronger than those of α-AlMnSi. This fact leads to the low effective carrier density of α-AlReSi in comparison with that of α-AlMnSi. Unlike the covalent bonding nature of an icosahedron in α-AlReSi and α-AlMnSi crystals, the Al icosahedron with an Re center atom exhibits no Al-Al interatomic covalent bonds in the Al 12 Re crystal. The tendency for metallic-covalent bonding conversion in the Al icosahedron, which is related to the atom site occupancy of the icosahedral cluster center, is also strongly supported

  1. Antiferromagnetic spintronics of Mn{sub 2}Au: An experiment, first principle, mean field and series expansions calculations study

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000, Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Boutahar, A.; Lassri, H. [LPMMAT, Université Hassan II-Casablanca, Faculté des Sciences, BP 5366 Maârif (Morocco)

    2015-11-01

    The self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the Mn{sub 2}Au. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn plans. Magnetic moment considered to lie along (110) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn–Mn in Mn{sub 2}Au are given by using the experiment results and the mean field theory. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility with the magnetic moments in Mn{sub 2}Au (m{sub Mn}) is given up to tenth order series in, 1/k{sub B}T. The Néel temperature T{sub N} is obtained by HTSEs combined with the Padé approximant method. The critical exponent associated with the magnetic susceptibility is deduced as well. - Highlights: • The both electronic and magnetic properties of the Mn{sub 2}Au are studied. • The exchange interactions between the magnetic atoms Mn–Mn in Mn{sub 2}Au are given. • The Néel temperature T{sub N} of Mn{sub 2}Au is obtained by HTSEs method. • The critical exponent associated with the magnetic susceptibility is deduced.

  2. Microstructure of (Ga,Mn)As/GaAs digital ferromagnetic heterostructures

    International Nuclear Information System (INIS)

    Kong, X.; Trampert, A.; Guo, X.X.; Kolovos-Vellianitis, D.; Daeweritz, L.; Ploog, K.H.

    2005-01-01

    We report on the microstructure of (Ga,Mn)As digital ferromagnetic heterostructures grown on GaAs (001) substrates by low-temperature molecular-beam epitaxy. The Mn concentration and the As 4 /Ga beam equivalent pressure (BEP) ratio are varied in the samples containing periods of Mn sheets separated by thin GaAs spacer layers. Transmission electron microscopy studies reveal that decreasing the Mn doping concentration and reducing the BEP ratio lead to smaller composition fluctuations of Mn and more homogeneous (Ga,Mn)As layers with abrupt interfaces. Planar defects are found as the dominant defect in these heterostructures and their density is related to the magnitude of the composition fluctuation. These defects show a noticeable anisotropy in the morphologic distribution parallel to the orthogonal [110] and [110] direction. Along the [110] direction, they are stacking faults, which are preferentially formed in V-shaped pairs and nucleate at the interfaces between (Ga,Mn)As and GaAs layers. Along the [110] direction, the planar defects are isolated thin twin lamellae. The character of the planar defects and their configuration are analyzed in detail

  3. New perovskite-based manganite Pb2Mn2O5

    International Nuclear Information System (INIS)

    Hadermann, Joke; Abakumov, Artem M.; Perkisas, Tyche; D'Hondt, Hans; Tan Haiyan; Verbeeck, Johan; Filonenko, Vladimir P.; Antipov, Evgeny V.; Van Tendeloo, Gustaaf

    2010-01-01

    A new perovskite based compound Pb 2 Mn 2 O 5 has been synthesized using a high pressure high temperature technique. The structure model of Pb 2 Mn 2 O 5 is proposed based on electron diffraction, high angle annular dark field scanning transmission electron microscopy and high resolution transmission electron microscopy. The compound crystallizes in an orthorhombic unit cell with parameters a=5.736(1) A∼√2a p , b=3.800(1) A∼a p , c=21.562(6) A∼4√2a p (a p -the parameter of the perovskite subcell) and space group Pnma. The Pb 2 Mn 2 O 5 structure consists of quasi two-dimensional perovskite blocks separated by 1/2[110] p (101) p crystallographic shear planes. The blocks are connected to each other by chains of edge-sharing MnO 5 distorted tetragonal pyramids. The chains of MnO 5 pyramids and the MnO 6 octahedra of the perovskite blocks delimit six-sided tunnels accommodating double chains of Pb atoms. The tunnels and pyramidal chains adopt two mirror-related configurations ('left' L and 'right' R) and layers consisting of chains and tunnels of the same configuration alternate in the structure according to an -L-R-L-R-sequence. The sequence is sometimes locally violated by the appearance of -L-L- or -R-R-fragments. A scheme is proposed with a Jahn-Teller distortion of the MnO 6 octahedra with two long and two short bonds lying in the a-c plane, along two perpendicular orientations within this plane, forming a d-type pattern. - Graphical abstract: Order of the Jahn-Teller distorted MnO 6 octahedra in Pb 2 Mn 2 O 5 . Two long and two short bonds lie in the a-c plane, along two perpendicular orientations within this plane, forming a d-type pattern.

  4. Electronic, magnetic, elastic and thermodynamic properties of Cu{sub 2}MnGa

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Sukriti [Department of Physics, Government Kamla Raja Girls Autonomous Post Graduate College, Gwalior 474001, Madhya Pradesh (India); Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474 011, Madhya Pradesh (India); Gupta, Dinesh C., E-mail: sosfizix@gmail.com [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474 011, Madhya Pradesh (India)

    2016-08-01

    The full-potential linearized augmented plane wave method in the stable Fm-3m phase has been implemented to investigate the structural, elastic, magnetic and electronic properties of Cu{sub 2}MnGa. The optimized equilibrium lattice parameter in stable phase is found to be 5.9495 Å. By the spin resolved density of states calculations, we have shown that the exchange splitting due to Mn atom is the main reason of ferromagnetic behavior of Cu{sub 2}MnGa. The absence of energy gap in both the spin channels predicts that the material is metallic. The total and partial density of states, elastic constants, Shear, Bulk and Young’s moduli, Zener isotropy factor, Cauchy pressure, Pugh's ductility, Kleinman parameter and Poisson's ratio are reported for the first time for the alloy. Cauchy's pressure and Pugh's index of ductility label Cu{sub 2}MnGa as ductile. Cu{sub 2}MnGa is found to be ferromagnetic and anisotropic in nature. The quasi-harmonic approximations have been employed to study the pressure and temperature dependent thermodynamic properties of Cu{sub 2}MnGa. - Highlights: • It is the first attempt to predict a variety of crystal properties of Cu{sub 2}MnGa. • Cu{sub 2}MnGa shows magnetism and hence can prove to be important in modern technology. • Cu{sub 2}MnGa is ductile and hence can attract attention of scientists and technologists.

  5. Highly stable and regenerable Mn-based/SBA-15 sorbents for desulfurization of hot coal gas

    International Nuclear Information System (INIS)

    Zhang, F.M.; Liu, B.S.; Zhang, Y.; Guo, Y.H.; Wan, Z.Y.; Subhan, Fazle

    2012-01-01

    Highlights: ► A series of mesoporous Cu x Mn y O z /SBA-15 sorbents were fabricated for hot coal gas desulfurization. ► 1Cu9Mn/SBA-15 sorbent with high breakthrough sulfur capacity is high stable and regenerable. ► Utilization of SBA-15 constrained the sintering and pulverization of sorbents. - Abstract: A series of mesoporous xCuyMn/SBA-15 sorbents with different Cu/Mn atomic ratios were prepared by wet impregnation method and their desulfurization performance in hot coal gas was investigated in a fixed-bed quartz reactor in the range of 700–850 °C. The successive nine desulfurization–regeneration cycles at 800 °C revealed that 1Cu9Mn/SBA-15 presented high performance with durable regeneration ability due to the high dispersion of Mn 2 O 3 particles incorporated with a certain amount of copper oxides. The breakthrough sulfur capacity of 1Cu9Mn/SBA-15 observed 800 °C is 13.8 g S/100 g sorbents, which is remarkably higher than these of 40 wt%LaFeO 3 /SBA-15 (4.8 g S/100 g sorbents) and 50 wt%LaFe 2 O x /MCM-41 (5.58 g S/100 g sorbents) used only at 500–550 °C. This suggested that the loading of Mn 2 O 3 active species with high thermal stability to SBA-15 support significantly increased sulfur capacity at relatively higher sulfidation temperature. The fresh and used xCuyMn/SBA-15 sorbents were characterized by means of BET, XRD, XPS, XAES, TG/DSC and HRTEM techniques, confirmed that the structure of the sorbents remained intact before and after hot coal gas desulfurization.

  6. DAFS study of site-specific local structure of Mn in manganese ferrite films

    International Nuclear Information System (INIS)

    Kravtsov, E.; Haskel, D.; Cady, A.; Yang, A.; Vittoria, C.; Zuo, X.; Harris, V.G.

    2006-01-01

    Manganese ferrite (MnFe 2 O 4 ) is a well-known magnetic material widely used in electronics for many years. It is well established that its magnetic behavior is strongly influenced by local structural properties of Mn ions, which are distributed between crystallographically inequivalent tetrahedral and octahedral sites in the unit cell. In order to understand and be able to tune properties of these structures, it is necessary to have detailed site-specific structural information on the system. Here we report on the application of diffraction-anomalous fine structure (DAFS) spectroscopy to resolve site-specific Mn local structures in manganese ferrite films. The DAFS measurements were done at undulator beamline 4-ID-D of the Advanced Photon Source at Argonne National Laboratory. The DAFS spectra (Fig. 1) were measured at several Bragg reflections in the vicinity of the Mn absorption K-edge, having probed separately contributions from tetrahedrally and octahedrally coordinated Mn sites. The DAFS data analysis done with an iterative Kramers-Kroenig algorithm made it possible to solve separately the local structure around different inequivalent Mn sites in the unit cell. The reliability of the data treatment was checked carefully, and it was showed that the site-specific structural parameters obtained with DAFS allow us to describe fluorescence EXAFS spectrum measured independently. Fig. 2 shows individual site contributions to the imaginary part of the resonant scattering amplitude obtained from the treatment of the data of Fig. 1. The analysis of the refined site-specific absorption spectra was done using EXAFS methods based on theoretical standards. We provided direct evidence for the tetrahedral Mn-O bond distance being increased relative to the corresponding Fe-O distance in bulk manganese ferrites. The first coordination shell number was found to be reduced significantly for Mn atoms at these sites. This finding is consistent with the well-known tendency of Mn

  7. Cd{sub 0.9375}Mn{sub 0.0625}S diluted magnetic semiconductor: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab (India); Kaur, Kulwinder; Kumar, Ranjan, E-mail: ranianita64@gmail.com [Department of Physics, Punjab University, Chandigarh-160014 (India)

    2015-08-28

    We studied the spin polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd{sub 1-x}Mn{sub x}S in Zinc Blende phase (B3) with 0.0625 Mn by using ab initio method. The calculations were performed by using Density Functional Theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation (LDA). Calculated electronic band structures and magnetic properties of Cd{sub 1-x}Mn{sub x}S are discussed in terms of contribution of Mn 3d{sup 5} 4s{sup 2}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbitals. The total magnetic moment is found to be 5.00 µb for Cd{sub 1−x}Mn{sub x}S at x=0.0625. This value indicate that Mn atom adds no hole carrier to the perfect CdS crystal. We found that Mn doped systems are ferromagnetic. Calculated results are in good agreement with previous studies.

  8. A comparitive investigation of electrochemical charge storage properties on β, γ, δ and λ-MnO2 nanoparticles

    Science.gov (United States)

    Shafi, P. Muhammed; Johnson, Chelsea; Bose, A. Chandra

    2018-04-01

    Manganese dioxide and Manganese dioxide based materials have long been used in various energy storage systems because of their outstanding electrochemical behavior, low cost, and environmental compatibility. In recent years, many studies had focused on its nano scale applications due to the structural flexibility and the unique physicochemical properties. The basic crystal structure of manganese dioxide configures of one manganese atom surrounded by six oxygen atoms to form an octahedron. Here β-MnO2, γ-MnO2, λ-MnO2 and δ-MnO2 nanoparticles have been successfully synthesized by simple precipitation methods. Powder X-Ray Diffraction (XRD) analyses were performed for the identification and examination of the crystalline phase structures. Presence of functional groups and purity of the sample were evaluated by Fourier Transform Infrared Spectroscopy (FTIR). Morphology studies were carried out via Scanning Electron Microscopy (SEM). Electrochemical performances of the β, γ and δ phases were characterized by cyclic voltammetry (CV), Galvanostatic Charge-Discharge (GCD) and Electrochemical Impedance Spectroscopy (EIS). Among the four electrodes, δ-MnO2 exhibited the highest value for specific capacitance. These results show that the prepared MnO2 electrodes are good materials for supercapacitor application, especially δ-MnO2.

  9. Free-Standing GaMnAs Nanomachined Sheets for van der Pauw Magnetotransport Measurements

    Directory of Open Access Journals (Sweden)

    Jae-Hyun Lee

    2016-12-01

    Full Text Available We report on the realization of free-standing GaMnAs epilayer sheets using nanomachining techniques. By optimizing the growth conditions of the sacrificial Al0.75Ga0.25As layer, free-standing metallic GaMnAs (with ~6% Mn microsheets (with TC ~85 K with integrated electrical probes are realized for magnetotransport measurements in the van der Pauw geometry. GaMnAs epilayer needs to be physically isolated to avoid buckling effects stemming from the release of lattice mismatch strain during the removal of the AlGaAs sacrificial layer. From finite element analysis, symmetrically placed and serpentine-shaped electrical leads induce minimal thermal stress at low temperatures. From magnetotransport measurements, changes in magnetic anisotropy are readily observed.

  10. Bremsstrahlung in atom-atom collisions

    International Nuclear Information System (INIS)

    Amus'ya, M.Y.; Kuchiev, M.Y.; Solov'ev, A.V.

    1985-01-01

    It is shown that in the collision of a fast atom with a target atom when the frequencies are on the order of the potentials or higher, there arises bremsstrahlung comparable in intensity with the bremsstrahlung emitted by an electron with the same velocity in the field of the target atom. The mechanism by which bremsstrahlung is produced in atom-atom collisions is elucidated. Results of specific calculations of the bremsstrahlung spectra are given for α particles and helium atoms colliding with xenon

  11. Mn2C sheet as an electrode material for lithium-ion battery: A first-principles prediction

    International Nuclear Information System (INIS)

    Zhou, Yungang; Zu, Xiaotao

    2017-01-01

    Graphical abstract: Combined with strong Li bond, low Li diffusion barrier, superior electrical conductivity and high theoretical capacity, Mn 2 C Sheet is found to be a new promising electrode material for Lithium-Ion Battery. - Highlights: • Li atom bind strongly with Mn 2 C sheet with a very low adsorption energy. • Pristine Mn 2 C sheet exhibits metallic character. • Li atom can easily and freely migrate on the Mn 2 C sheet. • Lithiation to a high content is feasible. • Theoretical capacity of Mn 2 C sheet arrives at 879 mAhg −1 . - Abstract: A search for high-efficiency electrode materials is crucial for the application of Li-ion batteries (LIBs). Using density functional theory (DFT), we assess the Mn 2 C sheet, a new MXene, as a suitable electrode material. Our studies show that Li atoms can bind strongly to the Mn 2 C sheet, with low adsorption energy of −1.93 eV. A pristine Mn 2 C sheet exhibits metallic characteristic, offering an intrinsic advantage for the transportation of electrons in material. A very low energy barrier of 0.05 eV is predicted, showing that Li ion can easily and freely migrate on the Mn 2 C sheet. In addition, with the increase of Li content, adsorption energy varies minimally within a range of energy that spans only 0.27 eV, showing that lithiation to a high content is feasible. Furthermore, we found that, because of the bilayer adsorptions on both sides of the Mn 2 C sheet, the theoretical capacity of the Mn 2 C sheet is 879 mAhg −1 , which is greater than that of most two-dimentional (2D) electrode materials. All these results reveal a new promising MXene material for LIBs. We also studied the effects of oxidation and fluorination on the electrochemical properties of the Mn 2 C sheet and found that oxidation and fluorination will fade the electrochemical properties of the Mn 2 C sheet in general.

  12. Polycrystalline La1-xSrxMnO3 films on silicon: Influence of post-Deposition annealing on structural, (Magneto-)Optical, and (Magneto-)Electrical properties

    Science.gov (United States)

    Thoma, Patrick; Monecke, Manuel; Buja, Oana-Maria; Solonenko, Dmytro; Dudric, Roxana; Ciubotariu, Oana-Tereza; Albrecht, Manfred; Deac, Iosif G.; Tetean, Romulus; Zahn, Dietrich R. T.; Salvan, Georgeta

    2018-01-01

    The integration of La1-xSrxMnO3 (LSMO) thin film technology into established industrial silicon processes is regarded as challenging due to lattice mismatch, thermal expansion, and chemical reactions at the interface of LSMO and silicon. In this work, we investigated the physical properties of thin La0.73Sr0.27MnO3 films deposited by magnetron sputtering on silicon without a lattice matching buffer layer. The influence of a post-deposition annealing treatment on the structural, (magneto-)optical, and (magneto-)electrical properties was investigated by a variety of techniques. Using Rutherford backscattering spectroscopy, atomic force microscopy, Raman spectroscopy, and X-ray diffraction we could show that the thin films exhibit a polycrystalline, rhombohedral structure after a post-deposition annealing of at least 700 °C. The dielectric tensor in the spectral range from 1.7 eV to 5 eV determined from spectroscopic ellipsometry in combination with magneto-optical Kerr effect spectroscopy was found to be comparable to that of lattice matched films on single crystal substrates reported in literature [1]. The values of the metal-isolator transition temperature and temperature-dependent resistivities also reflect a high degree of crystalline quality of the thermally treated films.

  13. Understanding the stability of Fe incorporation within Mn_3N_2(0 0 1) surfaces: An ab-initio study

    International Nuclear Information System (INIS)

    Guerrero-Sánchez, J.; Mandru, Andrada-Oana; Takeuchi, Noboru; Cocoletzi, Gregorio H.; Smith, Arthur R.

    2016-01-01

    Graphical abstract: - Highlights: • The Fe incorporation into inner layers of the Mn_3N_2 surfaces is stable in all range of chemical potential. • Displaced Mn atoms forming cluster-like structures induce the stability of incorporated Fe atoms. • Antiferromagnetic alignment in the [0 0 1] direction and in-plane Ferromagnetic Fe–Fe and Fe–Mn alignments are the same as in Mn_3N_2 bulk structure. • Incorporated Fe layers contribute to the metallic character of these surfaces. - Abstract: We present first principles spin-polarized calculations of the adsorption and incorporation of iron in the Mn_3N_2(0 0 1) surfaces. By means of a surface formation energy criterion, it is demonstrated that Fe incorporation is energetically stable for all studied surfaces. An Fe bilayer formation is achieved after Fe atoms displace Mn atoms in the sub-surface N-vacancy layers. An analysis of the magnetic coupling shows an antiferromagnetic alignment along the [0 0 1] direction as in the clean, ideal surfaces. Also, the in-plane magnetic coupling between Fe–Fe and Fe–Mn shows a ferromagnetic tendency, similar to the clean, ideally terminated surfaces. These results clearly indicate that Fe behaves like Mn when adsorbed into the Mn_3N_2 surface. Density of states calculations of the stable structures show a slight deviation from the antiferromagnetic-like behavior, with the most important contribution around the Fermi level coming from the Fe-d and Mn-d orbitals.

  14. Understanding the stability of Fe incorporation within Mn{sub 3}N{sub 2}(0 0 1) surfaces: An ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@ifuap.buap.mx [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570, México (Mexico); Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada, Baja California Codigo Postal 22800, México (Mexico); Mandru, Andrada-Oana [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Takeuchi, Noboru [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada, Baja California Codigo Postal 22800, México (Mexico); Cocoletzi, Gregorio H. [Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570, México (Mexico); Smith, Arthur R. [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States)

    2016-02-15

    Graphical abstract: - Highlights: • The Fe incorporation into inner layers of the Mn{sub 3}N{sub 2} surfaces is stable in all range of chemical potential. • Displaced Mn atoms forming cluster-like structures induce the stability of incorporated Fe atoms. • Antiferromagnetic alignment in the [0 0 1] direction and in-plane Ferromagnetic Fe–Fe and Fe–Mn alignments are the same as in Mn{sub 3}N{sub 2} bulk structure. • Incorporated Fe layers contribute to the metallic character of these surfaces. - Abstract: We present first principles spin-polarized calculations of the adsorption and incorporation of iron in the Mn{sub 3}N{sub 2}(0 0 1) surfaces. By means of a surface formation energy criterion, it is demonstrated that Fe incorporation is energetically stable for all studied surfaces. An Fe bilayer formation is achieved after Fe atoms displace Mn atoms in the sub-surface N-vacancy layers. An analysis of the magnetic coupling shows an antiferromagnetic alignment along the [0 0 1] direction as in the clean, ideal surfaces. Also, the in-plane magnetic coupling between Fe–Fe and Fe–Mn shows a ferromagnetic tendency, similar to the clean, ideally terminated surfaces. These results clearly indicate that Fe behaves like Mn when adsorbed into the Mn{sub 3}N{sub 2} surface. Density of states calculations of the stable structures show a slight deviation from the antiferromagnetic-like behavior, with the most important contribution around the Fermi level coming from the Fe-d and Mn-d orbitals.

  15. Ultranarrow and widely tunable Mn2+-Induced photoluminescence from single Mn-doped nanocrystals of ZnS-CdS alloys.

    Science.gov (United States)

    Hazarika, Abhijit; Layek, Arunasish; De, Suman; Nag, Angshuman; Debnath, Saikat; Mahadevan, Priya; Chowdhury, Arindam; Sarma, D D

    2013-06-28

    Extensively studied Mn-doped semiconductor nanocrystals have invariably exhibited photoluminescence over a narrow energy window of width ≤150  meV in the orange-red region and a surprisingly large spectral width (≥180  meV), contrary to its presumed atomic-like origin. Carrying out emission measurements on individual single nanocrystals and supported by ab initio calculations, we show that Mn PL emission, in fact, can (i) vary over a much wider range (∼370  meV) covering the deep green--deep red region and (ii) exhibit widths substantially lower (∼60-75  meV) than reported so far, opening newer application possibilities and requiring a fundamental shift in our perception of the emission from Mn-doped semiconductor nanocrystals.

  16. First-principles study of Mn-S codoped anatase TiO2

    Science.gov (United States)

    Li, Senlin; Huang, Jinliang; Ning, Xiangmei; Chen, Yongcha; Shi, Qingkui

    2018-04-01

    In this work, the CASTEP program in Materials Studio 2017 software package was applied to calculate the electronic structures and optical properties of pure anatase TiO2, S-doped, Mn-doped and Mn-S co-doped anatase TiO2 by GGA + U methods based on the density function theory (DFT). The results indicate that the lattice is distorted and the lattice constant is reduce due to doping. The doping also introduces impurity energy levels into the forbidden band. After substitution of Mn for Ti atom, band gap narrowing of anatase TiO2 is caused by the impurity energy levels appearance in the near Fermi surface, which are contributed by Mn-3d orbital, Ti-3d orbital and O-2p orbital hybridization. After substitution of S for O atom, band gap narrowing is creited with the shallow accepter level under the conduction hand of S-3p orbital. The Mn-S co-doped anatase TiO2 could be a potential candidate for a photocatalyst because of tis enhanced absorption ability of visible light. The results can well explain the immanent cause of a band gap narrowing as well as a red shift in the spectrum for doped anatase TiO2.

  17. NMR relaxation studies with MnDPDP

    International Nuclear Information System (INIS)

    Southon, T.E.; Grant, D.; Bjoernerud, A.; Moen, O.M.; Spilling, B.; Martinsen, I.; Refsum, H.

    1997-01-01

    Purpose: Our studies were designed to compare the efficacy of mangafodipir trisodium (MnDPDP, Teslascan) as a tissue-specific MR agent with that of manganese chloride (MnCl 2 ), to compare the efficacy of different doses and rates of administration of MnDPDP, and to collect the data needed for predicting optimum pulse sequences. Material and Methods: The dose response for the relaxation rates R1 and R2 at 0.47 T, and the manganese (Mn) concentrations in rat liver and in the liver, pancreas, heart and adrenals of pigs was determined for both MnDPDP and MnCl 2 administered i.v. Computer simulations were carried out to model the effects of different tissue Mn concentrations and TR on signal intensities and contrast-to-noise ratios. Results: In rat liver and pig organs both compounds produced a positive dose-response in R1 and tissue Mn concentration, and only small or no response in R2. The Mn concentration in rat liver was positively correlated with R1, regardless of the form in which Mn was given, or the rate of administration. Optimal imaging parametes are therefore expected to be different pre- and post-MnDPDP administration. (orig./AJ)

  18. Tuning the magnetic interactions in GaAs:Mn/MnAs hybrid structures by controlling shape and position of MnAs nanoclusters

    Energy Technology Data Exchange (ETDEWEB)

    Elm, Matthias Thomas

    2010-07-01

    In this work the magnetic properties of hexagonal MnAs nanoclusters and their influence on the transport properties of GaAs:Mn /MnAs hybrid structures were studied. Various arrangements of isolated nanoclusters and cluster chains were grown on (111)B-GaAs substrates by SA-MOVPE. The first part of this work deals with the manufacturing process of the different cluster arrangements investigated. By a suitable pre-structuring of the substrate it was possible to influence the cluster size, cluster shape and cluster position systematically. Preparing various arrangements it could be shown that the hexagonal nanoclusters prefer to grow along their a-axes. In the second part, the magnetic properties of the nanoclusters were studied. Ferromagnetic resonance (FMR) measurements show a hard magnetic axis perpendicular to the sample plane, i.e. parallel to the c-axis. By measurements, where the magnetic field was rotated in the sample plane, it could be demonstrated that the orientation of the magnetization can be forced into a certain direction by controlling the cluster shape. These results are confirmed by measurements using magnetic force microscopy. The third part deals with the influence of the nanoclusters and their arrangement on the transport properties of the GaAs:Mn matrix. For temperatures above 30 K the structures investigated show positive as well as negative magnetoresistance effects, which are typical for granular GaAs:Mn/MnAs hybrid structures. This behaviour can be explained in the context of transport in extended band states. The size of the magnetoresistance effects correlates strongly with the respective cluster arrangement of the sample. This behaviour has been predicted theoretically and could be confirmed experimentally in the context of this work. Below 30 K large positive magnetoresistance effects show up for the regular cluster arrangements, which cannot be observed for hybrid structures with random cluster distributions. These large positive

  19. Direct identification of interstitial Mn in heavily p-type doped GaAs and evidence of its high thermal stability

    CERN Document Server

    Pereira, LMC; Correia, JG; Decoster, S; da Silva, MR; Araújo, JP; Vantomme, A

    2011-01-01

    We report on the lattice location of Mn in heavily p-type doped GaAs by means of $\\beta^{-}$-emission channeling from the decay of $^{56}$Mn. The majority of the Mn atoms substitute for Ga and up to 31% occupy the tetrahedral interstitial site with As nearest neighbors. Contrary to the general belief, we find that interstitial Mn is immobile up to 400$^{\\circ}$C, with an activation energy for diffusion of 1.7–2.3 eV. Such high thermal stability of interstitial Mn has significant implications on the strategies and prospects for achieving room temperature ferromagnetism in Ga$_{1−x}$Mn$_{x}$As.

  20. Spin-resolved photoelectron spectroscopy of Mn{sub 6}Cr single-molecule-magnets and of manganese compounds as reference layers

    Energy Technology Data Exchange (ETDEWEB)

    Helmstedt, Andreas; Gryzia, Aaron; Dohmeier, Niklas; Mueller, Norbert; Brechling, Armin; Sacher, Marc; Heinzmann, Ulrich [Faculty of Physics, Bielefeld University (Germany); Hoeke, Veronika; Glaser, Thorsten [Faculty of Chemistry, Bielefeld University (Germany); Fonin, Mikhail; Ruediger, Ulrich [Department of Physics, University of Konstanz (Germany); Neumann, Manfred [Department of Physics, Osnabrueck University (Germany)

    2011-07-01

    The properties of the manganese-based single-molecule-magnet (SMM) Mn{sub 6}Cr are studied. This molecule exhibits a large spin ground state of S{sub T}=21/2. It contains six manganese centres arranged in two bowl-shaped Mn{sub 3}-triplesalen building blocks linked by a hexacyanochromate. The Mn{sub 6}Cr complex can be isolated with different counterions which compensate for its triply positive charge. The spin polarization of photoelectrons emitted from the manganese centres in Mn{sub 6}Cr SMM after resonant excitation with circularly polarized synchrotron radiation has been measured at selected energies corresponding to the prominent Mn L{sub 3}VV and L{sub 3}M{sub 2,3}V Auger peaks. Spin-resolved photoelectron spectra of the reference substances MnO, Mn{sub 2}O{sub 3} and Mn(II)acetate recorded after resonant excitation at the Mn-L{sub 3}-edge around 640eV are presented as well. The spin polarization value obtained from MnO at room temperature in the paramagnetic state is compared to XMCD measurements of Mn(II)-compounds at 5K and a magnetic field of 5T.

  1. Giant tunneling effect of hydrogen dissolved in α-Mn

    International Nuclear Information System (INIS)

    Kolesnikov, A.I.; Grosse, G.; Wagner, F.E.

    1999-01-01

    Complete text of publication follows. A neutron diffraction study has shown that H atoms in α-Mn occupy a double-well potential with a distance of l = 0.68 A between the minima. The results of the inelastic neutron scattering study are presented of α-MnH 0.07 and α-MnD 0.05 at temperatures from 1.7 to 200 K over a wide range of energy and momentum transfers. Together with the high-energy bands of the optical vibrations, pronounced peaks at ε = 6.3 and 1.6 meV were observed in the spectra of the samples loaded with H and D, respectively. The temperature, momentum-transfer and isotope dependence of the spectra unambiguously demonstrated the tunneling origin of these peaks. The anomalously high value of the tunneling energy, ε, is presumably due to the short distance, l, between the minima of the double-well potential, which is about half that found in other metal-H systems, while ε increases exponentially with decreasing l 2 . (author)

  2. Manufacturing of Mn-Zn ferrite transformer cores

    International Nuclear Information System (INIS)

    Waqas, H.; Qureshi, A.H.; Hussain, N.; Ahmed, N.

    2012-01-01

    The present work is related to the development of soft ferrite transformer cores, which are extensively used in electronic devices such as switch mode power supplies, electromagnetic devices, computers, amplifiers etc. Mn-Zn Ferrite (soft ferrite) powders were prepared by conventional mixed oxide and auto combustion routes. These powders were calcined and then pressed in toroid shapes. Sintering was done at different temperatures to develop desired magnetic phase. Impedance resistance of sintered toroid cores was measured at different frequencies. Results revealed that Mn-Zn Ferrite cores synthesized by auto combustion route worked more efficiently in a high frequency range i.e. > 2MHz than the cores developed by conventional mixed oxide method. It was noticed that compact size, light weight and high impedance resistance are the prime advantages of auto combustion process which supported the performance of core in MHz frequency range. Furthermore, these compact size cores were successfully tested in linear pulse amplifier circuit of Pakistan Atomic Research Reactor-I. The fabrication of soft ferrite (Mn-Zn Ferrite) cores by different processing routes is an encouraging step towards indigenization of ferrite technology. (Orig./A.B.)

  3. EDTA-assisted hydrothermal synthesis, characterization and photoluminescent properties of Mn{sup 2+}-doped ZnS

    Energy Technology Data Exchange (ETDEWEB)

    Viswanath, R. [Department of Studies and Research in Industrial Chemistry, School of Chemical Sciences, Kuvempu University, Shankaraghatta-577 451 (India); Bhojya Naik, H.S., E-mail: hsb_naik@rediffmail.com [Department of Studies and Research in Industrial Chemistry, School of Chemical Sciences, Kuvempu University, Shankaraghatta-577 451 (India); Yashavanth Kumar, G.S.; Prashanth Kumar, P.N.; Arun Kumar, G. [Department of Studies and Research in Industrial Chemistry, School of Chemical Sciences, Kuvempu University, Shankaraghatta-577 451 (India); Praveen, R. [Department of Technical Education, Automobile Technology Branch HMS Polytechnic (Government Aided), Tumkur-572102 (India)

    2014-09-15

    In this paper, undoped ZnS and Mn{sup 2+}-doped ZnS nanocrystals were synthesized through a facile EDTA-assisted hydrothermal method. The as-synthesized powder samples were systematically characterized by employing the following characterization technique such as X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), high resolution transmission electron microscopy (HRTEM), UV–visible optical absorption and photoluminescence (PL) spectroscopy. X-ray diffraction pattern revealed the presence of material in single phase with average crystallite size of about 3 nm and the material remained cubic over the whole Mn solid solution range. Formation of ultrafine, spherical and homogeneous dispersed nanoparticles with size 4 nm was confirmed by HRTEM analysis. Absorption shoulders of the samples were blue-shifted as compared to bulk ZnS (3.6 eV) with decrease in the energy band gap as the Mn concentration increases. The room temperature photoluminescence (PL) spectra of Mn{sup 2+}-doped ZnS nanocrystalline showed extra peaks in yellow–orange and red region in comparison of pure ZnS. Mn induced PL was suggested with the significant enhancement of the PL intensity in ZnS:Mn nanocrystalline due to Mn incorporation. The red shift in the yellow–orange emission peak can be attributed to the change in band structure due to the formation of ZnS:Mn alloy with increase in Mn{sup 2+} concentration. The yellow–orange emission peak corresponds to the {sup 4}T{sub 1}(excited)–{sup 6}A{sub 1}(ground) transition of Mn{sup 2+} ion in Td symmetry in the ZnS host lattice. The emission peak in the red region may be due to Mn{sup 2+} d–d transitions in (Zn Mn)S matrix as some of the nearest neighbors of Mn{sup 2+} are now predominantly S atoms due to their random positioning nature in the nanocrystallite and Mn–Mn interaction at high Mn{sup 2+} concentration. This type of doped semiconductors with multi-band emission can be made bioactive when they are

  4. Mycogenic Mn(II) oxidation promotes remediation of acid mine drainage and other anthropogenically impacted environments

    Science.gov (United States)

    Santelli, C. M.; Chaput, D.; Hansel, C. M.; Burgos, W. D.

    2014-12-01

    Manganese is a pollutant in worldwide environments contaminated with metals and organics, such as acid mine drainage (AMD), freshwater ponds, and agricultural waste storage sites. Microorganisms contribute to the removal of dissolved Mn compounds in the environment by promoting Mn(II) oxidation reactions. The oxidation of Mn(II) results in the precipitation of sparingly soluble Mn(IV) oxide minerals, effectively removing the metal from the aqueous milieu (e.g., groundwater or wastewater streams). In recent years, our research has identified a diversity of Mn(II)-oxidizing fungi inhabiting these polluted environments, however their overall contribution to the remediation process in situ remains poorly understood. Here we present results of culture-based and Next Generation Sequencing (NGS) studies in AMD treatment systems actively remediating Mn and other metals where we profile the bacterial, fungal, algal and archaeal communities to determine the overall community diversity and to establish the relative abundance of known Mn(II) oxidizers. A variety of treatment systems with varying Mn-removal efficiencies were sampled to understand the relationship between remediation efficiency and microbial community composition and activity. Targeted-amplicon sequencing of DNA and RNA of the 16S rRNA genes (bacteria and archaea), 23S rRNA genes (algae) and ITS region (fungi) was performed using both 454 pyrosequencing and Illumina platforms. Results showed that only the fungal taxonomic profiles significantly differed between sites that removed the majority of influent Mn and those that did not. Specifically, Ascomycota (which include known Mn(II) oxidizers isolated from these treatment systems) dominated greater efficiency systems whereas less efficient systems were dominated by Basidiomycota. Furthermore, known Mn(II) oxidizers accounted for only a minor proportion of bacterial sequences but a far greater proportion of fungal sequences. These culture-independent studies lend

  5. MCD spectroscopy of hexanuclear Mn(III) salicylaldoxime single-molecule magnets.

    Science.gov (United States)

    Bradley, Justin M; Thomson, Andrew J; Inglis, Ross; Milios, Constantinos J; Brechin, Euan K; Piligkos, Stergios

    2010-11-07

    The hexanuclear cages [Mn(6)O(2)(R-sao)(6)L(2)(EtOH)(x)(H(2)O)(y)] "Mn(6)" behave as single-molecule magnets (SMMs) below a characteristic blocking temperature. As with [Mn(12)O(12)(O(2)CR)(16)(H(2)O)(4)] "Mn(12)" the electronic absorption spectra are rather featureless, yielding little information on the electronic structure of the magnetic ions. Low temperature Magnetic Circular Dichroism (MCD) spectra afford greater resolution of the optical transitions and also probe the magnetic properties of the system. Both the ground state spin and blocking temperature of the Mn(6) cages are determined by subtle structural perturbations of a generic Mn(6)O(2) core. Absorbance and MCD spectra are reported for [Mn(6)O(2)(Et-sao)(6){O(2)CPh(Me)(2)}(2)(EtOH)(6)] (1), [Mn(6)O(2)(Et-sao)(6){O(2)CPh}(2)(EtOH)(4)(H(2)O)(2)] (2), [Mn(6)O(2)(sao)(6){O(2)CPh}(2)(EtOH)(4)]·EtOH (3) and the trinuclear precursor [Mn(3)O(Et-sao)(3)(MeOH)(3)](ClO(4)) (4) cast into polymer film. SMM behaviour has previously been observed using magnetic susceptibility measurements on powder and single-crystal samples. The ligand field environment of the magnetic ions is assumed to be similar in (1) and (2) and their different blocking temperatures are attributed to the magnitude of the effective exchange constant. The MCD spectra of (1) and (2), in which the ground state spin S = 12, show that the ligand field environments of the Mn ions are almost identical and that magnetic hysteresis persists for isolated molecules when crystal packing forces are removed. The subtle structural differences between (1) and (2) are manifested in the field dependence of the MCD response at different wavelengths that reflect changes in band polarisation. The MCD spectrum of (3) contains features not apparent in those of (1) and (2). These are attributed to 5-coordinate Mn(iii), which is unique to (3) among the compounds studied. (3) has ground state spin S = 4, a lower blocking temperature and consequently no observable

  6. Atomic weight versus atomic mass controversy

    International Nuclear Information System (INIS)

    Holden, N.E.

    1985-01-01

    A problem for the Atomic Weights Commission for the past decade has been the controversial battle over the names ''atomic weight'' and ''atomic mass''. The Commission has considered the arguments on both sides over the years and it appears that this meeting will see more of the same discussion taking place. In this paper, I review the situation and offer some alternatives

  7. Tuning the magnetic properties of GaAs:Mn/MnAs hybrids via the MnAs cluster shape

    International Nuclear Information System (INIS)

    Nidda, H-A Krug von; Kurz, T; Loidl, A; Hartmann, Th; Klar, P J; Heimbrodt, W; Lampalzer, M; Volz, K; Stolz, W

    2006-01-01

    We report a systematic study of ferromagnetic resonance in granular GaAs:Mn/MnAs hybrids grown on GaAs(001) substrates by metal-organic vapour-phase epitaxy. The ferromagnetic resonance of the MnAs clusters can be resolved at all temperatures below T c . An additional broad absorption is observed below 60 K and is ascribed to localized charge carriers of the GaAs:Mn matrix. The anisotropy of the MnAs ferromagnetic resonance field originates from the magneto-crystalline field and demagnetization effects of the ferromagnetic MnAs clusters embedded in the GaAs:Mn matrix. Its temperature dependence basically scales with magnetization. Comparison of the observed angular dependence of the resonance field with model calculations yields the preferential orientation and shape of the clusters formed in hybrid layers of different thickness (150-1000 nm) grown otherwise at the same growth conditions. The hexagonal axes of the MnAs clusters are oriented along the four cubic GaAs space diagonals. Thin layers contain lens-shaped MnAs clusters close to the surface, whereas thick layers also contain spherical clusters in the bulk of the layer. The magnetic properties of the hexagonal MnAs clusters can be tuned by a controlled variation of the cluster shape

  8. Tissue distribution, subcellular localization and endocrine disruption patterns induced by Cr and Mn in the crab Ucides cordatus

    International Nuclear Information System (INIS)

    Correa, Jose Dias; Ramos da Silva, Miguel; Bastos da Silva, Antonio Carlos; Araujo de Lima, Silene Maria; Malm, Olaf; Allodi, Silvana

    2005-01-01

    The essential trace elements Cr and Mn are toxic at high concentrations and information about low concentration is insufficient in the literature. In polluted mangroves, the crab Ucides cordatus can represent a useful tool to assess information on the potential impact of trace elements like Cr and Mn on the environment, since this species is comestible and thus, commercially negotiated. Therefore, U. cordatus crabs were exposed in vivo to different concentrations of Cr and Mn solved in seawater and had their tissue distribution and subcellular deposits evaluated. The gill, hepatopancreas and muscle concentrations were determined by atomic absorption spectroscopy and the results showed that Cr and Mn presented the highest values in the gills rather than in the hepatopancreas and muscular tissue. Electron microscopy and analytical X-ray microanalysis revealed Cr precipitates on the gill surface, co-localized with epiphyte bacteria. In addition, since Cr and Mn did not equally accumulate in most of the tissues studied, glycemic rate of animals, which received injections of extracts of eyestalks of the contaminated crabs, were measured in order to evaluate whether the studied concentrations of Cr and Mn could produce any metabolic alteration. The results indicated that extracts of the eyestalks of crabs submitted to Cr and Mn salts and injected into normal crabs markedly influenced crustacean hyperglycemic hormone synthesis and/or release. The results are discussed with respect to sensitivity of the employed methods and the possible significance of the concentrations of Cr and Mn in the organisms

  9. Multilayers of GaAs/Mn deposited on a substrate of GaAs (001)

    International Nuclear Information System (INIS)

    Bernal-Salamanca, M; Pulzara-Mora, A; Rosales-Rivera, A; Molina-Valdovinos, S; Melendez-Lira, M; Lopez-Lopez, M

    2009-01-01

    In this work GaAs/Mn multilayers were deposited on GaAs (001) substrates by R.F magnetron sputtering technique, varying the deposition time (tg). Scanning electron and atomic force Microscopy studies were realized on the surface of the samples in order to determine the morphology and average roughness. X-ray diffraction spectra show that our samples tend to do amorphous. Raman spectroscopy at room temperature was employed to analyze the structural properties of the samples. We found that for a GaAs film taken as reference, the Raman spectra is dominated by the transverse (TO) and longitudinal (LO) modes located at 266 cm -1 and 291 cm -1 , respectively. However, for the GaAs/Mn multilayers the TO and LO modes decrease dramatically, and the Mn Raman modes in the range of 100 cm -1 and 250 cm -1 are evidenced. Additional new peaks located around 650 and 690 cm -1 are only observed for the samples with high Mn content. By using the mass reduced model we estimate that the Mn related peaks are located at 650.2 cm -1 and 695.2 cm -1 , in good agreement with the experimental data, these peaks are correlated with excitations due to (Mn) m As n localized structures.

  10. Structural refinement, photoluminescence and Raman spectroscopy of wurtzite Mn-doped Zn O pellets

    Energy Technology Data Exchange (ETDEWEB)

    Marquina, J.; Martin, J.; Luengo, J.; Vera, F.; Roa, L. [Centro de Estudios Avanzados en Optica, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Gonzalez, J. [Centro de Estudios de Semiconductores, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Rodriguez, F.; Renero L, C.; Valiente, R. [Malta-Consolider Team, CITIMAC, Facultad de Ciencias, Universidad de Cantabria, Santander 69005 (Spain); Delgado, G. E., E-mail: marquinajesus@gmail.com [Laboratorio de Cristalografia, Facultad de Ciencias, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of)

    2017-11-01

    We report the results of the Rietveld refinement, photoluminescence and Raman spectroscopy of Mn-doped Zn O ceramic pellets. Rietveld refinement shows that samples crystallize in the wurtzite structure and for the Mn-doped sample indicated that the Mn atoms substitute the Zn tetrahedral crystallographic sites in the Zn O host lattice. The emission and absorption spectra of Mn-doped Zn O have been investigated in the visible-UV region and the data have been interpreted in terms of the wurtzite Zn O electronic structure. Two broad bands, one due to superposition between donor bound excitons (DX) and free excitons (FX) and other due free-to bond excitonic recombination (FB) dominates the low-temperature photoluminescence spectra of Mn-doped Zn O bulk. In the Raman spectrum, an extra mode at ∼520 cm{sup -1} has been observed in agreement with earlier works, and it is an indicator for the incorporation of Mn{sup +2} ions into the Zn O host matrix since it is not is observed in Zn O pristine. Rietveld refinement of the X-ray diffraction patterns, energy-dispersive X-ray spectroscopy (EDS) technique, and Raman spectroscopies were performed to study these effects. (Author)

  11. Uptake of Mn and Cd by Wild Water Spinach and Their Bioaccumulation and Translocation Factors

    Directory of Open Access Journals (Sweden)

    Billy Teck Huat Guan

    2017-01-01

    Full Text Available Polluted ponds and lakes close to agricultural activities become the exposure route of manganese (Mn and cadmium (Cd to aquatic plants in near vicinity. Therefore, a study of the uptake, bioaccumulation, and translocation of Mn and Cd by the water spinach (Ipomoea aquatica is presented in this paper. Different concentrations of Mn and Cd were added to the hydroponic nutrient solution that was used to grow the plants for the heavy metal uptake experiment under greenhouse conditions. The plant samples exposed to heavy metals were collected to determine the metal concentrations using atomic absorption spectroscopy (AAS and the metal concentrations were found for Mn was between 1.589 to 9.696 µg/g and Cd from 5.309 to 10.947 µg/g. The correlation and regression results showed that the water-to-shoot bioaccumulation factor (BAF decreased for Mn, while root-to-shoot translocation factor (TF values increased in the order Cd > Mn to the increasing levels of metals in the water. Furthermore, it was revealed from the two-way analysis of variance (ANOVA that the different metal types influenced the BAF and TF values at different metal concentration treatments.

  12. Multilayers of GaAs/Mn deposited on a substrate of GaAs (001)

    Energy Technology Data Exchange (ETDEWEB)

    Bernal-Salamanca, M; Pulzara-Mora, A; Rosales-Rivera, A [Laboratorio de Magnetismo y Materiales Avanzados, Universidad Nacional de Colombia, Sede Manizales, A.A. 127 (Colombia); Molina-Valdovinos, S; Melendez-Lira, M [Physics Department, Centro de Investigacion y Estudios Avanzados del IPN, Av. IPN No. 2508, Apartado Postal 14-740, 07000 Mexico D.F (Mexico); Lopez-Lopez, M, E-mail: aopulzaram@unal.edu.c [Centro de Fisica Aplicada y Tecnologia Avanzada, Universidad Nacional Autonoma de Mexico, Apartado Postal 1-1010, Queretaro 76000 (Mexico)

    2009-05-01

    In this work GaAs/Mn multilayers were deposited on GaAs (001) substrates by R.F magnetron sputtering technique, varying the deposition time (tg). Scanning electron and atomic force Microscopy studies were realized on the surface of the samples in order to determine the morphology and average roughness. X-ray diffraction spectra show that our samples tend to do amorphous. Raman spectroscopy at room temperature was employed to analyze the structural properties of the samples. We found that for a GaAs film taken as reference, the Raman spectra is dominated by the transverse (TO) and longitudinal (LO) modes located at 266 cm{sup -1} and 291 cm{sup -1}, respectively. However, for the GaAs/Mn multilayers the TO and LO modes decrease dramatically, and the Mn Raman modes in the range of 100 cm{sup -1} and 250 cm{sup -1} are evidenced. Additional new peaks located around 650 and 690 cm {sup -1} are only observed for the samples with high Mn content. By using the mass reduced model we estimate that the Mn related peaks are located at 650.2 cm{sup -1} and 695.2 cm{sup -1}, in good agreement with the experimental data, these peaks are correlated with excitations due to (Mn){sub m}As{sub n} localized structures.

  13. Atoms – How Small, and How Large!

    Indian Academy of Sciences (India)

    IAS Admin

    found in the Bohr atom model, the birth centenary of which is celebrated in the year 2013. Neils Bohr intro- duced in his model the quantization (occurrence of dis- ... free or isolated H-atom is of the order of 1 Å = 10. −10 m. The quantity a0 is quite fundamental and it serves as a unit of length in the atomic–molecular physics.

  14. Recycling Spent Primary Cells for the Synthesis of Spinel ZnMn 2 O ...

    African Journals Online (AJOL)

    The mixture was then placed in a fireclay crucible and irradiated in a domestic microwave oven (Pioneer, Model PM-25 L, 2450 MHz, 1000 W) for 20 minutes and reaction products were separated and characterised. Spherical particles of spinel zinc manganese oxide (ZnMn2O4) were isolated after crushing the reduced ...

  15. Generating MnO2 nanoparticles using simulated amorphization and recrystallization

    CSIR Research Space (South Africa)

    Sayle, TXT

    2005-09-21

    Full Text Available . The resulting MnO2 nanoparticle is about 8 nm in diameter, conforms to the pyrolusite structure (isostructural with rutile TiO2, comprising 1 x 1 octahedra) is heavily twinned and comprises a wealth of isolated and clustered point defects such as cation...

  16. Nonmonotonic and anisotropic magnetoresistance effect in antiferromagnet CaMn2Bi2

    Science.gov (United States)

    Kawaguchi, N.; Urata, T.; Hatano, T.; Iida, K.; Ikuta, H.

    2018-04-01

    We found a large and unique magnetoresistance (MR) effect for CaMn2Bi2 . When the magnetic field was applied along the crystallographic c axis at low temperatures, the resistivity increased with the magnetic field and the MR ratio reached several hundred percent, but then it decreased with further increasing the applied field. In addition, the angle dependence measurement revealed a strong anisotropy. This compound is an antiferromagnetic semiconductor with a narrow band gap, and Mn atoms form a corrugated honeycomb lattice. Therefore, a frustration among the magnetic moments is expected, and we propose that our observations can be understood by a nonmonotonic modulation of magnetic fluctuation under the magnetic field.

  17. Polarized neutron reflectivity study of a thermally treated MnIr/CoFe exchange bias system.

    Science.gov (United States)

    Awaji, Naoki; Miyajima, Toyoo; Doi, Shuuichi; Nomura, Kenji

    2010-12-01

    It has recently been found that the exchange bias of a MnIr/CoFe system can be increased significantly by adding a thermal treatment to the bilayer. To reveal the origin of the higher exchange bias, we performed polarized neutron reflectivity measurements at the JRR-3 neutron source. The magnetization vector near the MnIr/CoFe interface for thermally treated samples differed from that for samples without the treatment. We propose a model in which the pinned spin area at the interface is extended due to the increased roughness and atomic interdiffusion that result from the thermal treatment.

  18. Disorder dependent half-metallicity in Mn2CoSi inverse Heusler alloy

    International Nuclear Information System (INIS)

    Singh, Mukhtiyar; Saini, Hardev S.; Thakur, Jyoti; Reshak, Ali H.; Kashyap, Manish K.

    2013-01-01

    Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin polarization and half-metallicity of Mn 2 CoSi inverse Heusler alloy. The five types of disorder in Mn 2 CoSi have been proposed and investigated in detail. The A2 a -type and B2-type disorders destroy the half-metallicity whereas it sustains for all disorders concentrations in DO 3a - and A2 b -type disorder and for smallest disorder concentration studied in DO 3b -type disorder. Lower formation energy/atom for A2 b -type disorder than other four disorders in Mn 2 CoSi advocates the stability of this disorder. The total magnetic moment shows a strong dependence on the disorder and the change in chemical environment. The 100% spin polarization even in the presence of disorders explicitly supports that these disorders shall not hinder the use of Mn 2 CoSi inverse Heusler alloy in device applications. - Graphical abstract: Minority-spin gap (E g↓ ) and HM gap (E sf ) as a function of concentrations of various possible disorder in Mn 2 CoSi inverse Heusler alloy. The squares with solid line (black color)/dotted line (blue color)/dashed line (red color) reperesents E g↓ for DO 3a -/DO 3b -/A2 b -type disorder in Mn 2 CoSi and the spheres with solid line (black color)/dottedline (blue color)/dashed line (red color) represents E sf for DO 3a -/DO 3b -/A2 b -type disorder in Mn 2 CoSi. - Highlights: • The DO 3 - and A2-type disorders do not affect the half-metallicity in Mn 2 CoSi. • The B2-type disorder solely destroys half-metallicity in Mn 2 CoSi. • The A2-type disorder most probable to occur out of all three types. • The total spin magnetic moment strongly depends on the disorder concentrations

  19. NO adsorption behaviors of the MnO{sub x} catalysts in lean-burn atmospheres

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Li [School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Tianjin Key Laboratory of Applied Catalysis Science and Technology, Tianjin 300072 (China); The Co-innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072 (China); Xian, Hui [School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Pei-Yang Distillation Engineering Limited Company, Tianjin 300072 (China); Li, Qi-Feng; Chen, Da [Tianjin Key Laboratory of Biomedical Detecting Techniques and Instruments, School of Precision Instruments and Opto-electronics Engineering, Tianjin University, Tianjin 300072 (China); Tan, Yi-Sheng [State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Science, Taiyuan 030001 (China); Zhang, Jing; Zheng, Li-Rong [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Li, Xin-Gang, E-mail: xingang_li@tju.edu.cn [School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Tianjin Key Laboratory of Applied Catalysis Science and Technology, Tianjin 300072 (China); The Co-innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072 (China)

    2013-09-15

    Highlights: • α-Mn{sub 2}O{sub 3} is a promising NO{sub x} adsorber for lean-burn exhausts even at low temperatures. • NO{sub x} was weakly bonded on α-Mn{sub 2}O{sub 3}, but strongly bonded on β-MnO{sub 2}. • NO could efficiently adsorb/desorb within the lean/rich cyclings over α-Mn{sub 2}O{sub 3}. • The superficial oxygen species plays a key role for the NO oxidation over α-Mn{sub 2}O{sub 3}. • The NO adsorption and oxidation follow the L–H and/or E–R mechanism over α-Mn{sub 2}O{sub 3}. -- Abstract: NO{sub x} emission control of lean-burn engines is one of the great challenges in the world. Herein, the MnO{sub x} model catalysts with the different calcination temperatures were synthesized to investigate their NO adsorbability for lean-burn exhausts. The transformation from (β-)MnO{sub 2} to (α-)Mn{sub 2}O{sub 3} following the increased calcination temperatures was evidenced from the viewpoint of the local atomic level. Among these samples, the one calcined at 550 °C containing the single α-Mn{sub 2}O{sub 3} phase displayed the best NO adsorbability: NO was mainly adsorbed in the forms of NO/nitrites and NO{sub 2}/nitrates at the low and high temperatures, respectively; the NO oxidation ability displayed the volcano-shape following the increased operating temperatures, and reached the maximum, i.e. 92.4% of the NO-to-NO{sub 2} conversion, at 250 °C. Moreover, this sample presented the efficiently reversible NO adsorption/desorption performance in alternative lean-burn/fuel-rich atmospheres, due to the weakly bonded NO{sub x} on it. The superficial oxygen species plays a critical role for the NO oxidation over α-Mn{sub 2}O{sub 3}. The consumed superficial oxygen could be further compensated by the gaseous and lattice oxygen therein. Our findings show that the α-Mn{sub 2}O{sub 3} material is a promising NO{sub x} adsorber for lean-burn exhausts even at low operating temperatures.

  20. NO adsorption behaviors of the MnOx catalysts in lean-burn atmospheres

    International Nuclear Information System (INIS)

    Guo, Li; Xian, Hui; Li, Qi-Feng; Chen, Da; Tan, Yi-Sheng; Zhang, Jing; Zheng, Li-Rong; Li, Xin-Gang

    2013-01-01

    Highlights: • α-Mn 2 O 3 is a promising NO x adsorber for lean-burn exhausts even at low temperatures. • NO x was weakly bonded on α-Mn 2 O 3 , but strongly bonded on β-MnO 2 . • NO could efficiently adsorb/desorb within the lean/rich cyclings over α-Mn 2 O 3 . • The superficial oxygen species plays a key role for the NO oxidation over α-Mn 2 O 3 . • The NO adsorption and oxidation follow the L–H and/or E–R mechanism over α-Mn 2 O 3 . -- Abstract: NO x emission control of lean-burn engines is one of the great challenges in the world. Herein, the MnO x model catalysts with the different calcination temperatures were synthesized to investigate their NO adsorbability for lean-burn exhausts. The transformation from (β-)MnO 2 to (α-)Mn 2 O 3 following the increased calcination temperatures was evidenced from the viewpoint of the local atomic level. Among these samples, the one calcined at 550 °C containing the single α-Mn 2 O 3 phase displayed the best NO adsorbability: NO was mainly adsorbed in the forms of NO/nitrites and NO 2 /nitrates at the low and high temperatures, respectively; the NO oxidation ability displayed the volcano-shape following the increased operating temperatures, and reached the maximum, i.e. 92.4% of the NO-to-NO 2 conversion, at 250 °C. Moreover, this sample presented the efficiently reversible NO adsorption/desorption performance in alternative lean-burn/fuel-rich atmospheres, due to the weakly bonded NO x on it. The superficial oxygen species plays a critical role for the NO oxidation over α-Mn 2 O 3 . The consumed superficial oxygen could be further compensated by the gaseous and lattice oxygen therein. Our findings show that the α-Mn 2 O 3 material is a promising NO x adsorber for lean-burn exhausts even at low operating temperatures

  1. Highly excited atoms

    International Nuclear Information System (INIS)

    Kleppner, D.; Littman, M.G.; Zimmerman, M.L.

    1981-01-01

    Highly excited atoms are often called Rydberg atoms. These atoms have a wealth of exotic properties which are discussed. Of special interest, are the effects of electric and magnetic fields on Rydberg atoms. Ordinary atoms are scarcely affected by an applied electric or magnetic field; Rydberg atoms can be strongly distorted and even pulled apart by a relatively weak electric field, and they can be squeezed into unexpected shapes by a magnetic field. Studies of the structure of Rydberg atoms in electric and magnetic fields have revealed dramatic atomic phenomena that had not been observed before

  2. Laser-assisted atom-atom collisions

    International Nuclear Information System (INIS)

    Roussel, F.

    1984-01-01

    The basic layer-assisted atom-atom collision processes are reviewed in order to get a simpler picture of the main physical facts. The processes can be separated into two groups: optical collisions where only one atom is changing state during the collision, the other acting as a spectator atom, and radiative collisions where the states of the two atoms are changing during the collision. All the processes can be interpreted in terms of photoexcitation of the quasimolecule formed during the collisional process. (author)

  3. Isolated galaxies

    International Nuclear Information System (INIS)

    Einasto, Maret

    1990-01-01

    To test for the possible presence of really isolated galaxies, which form a randomly distributed population in voids, we compare the distribution of most isolated galaxies in an observed sample with distributions of the same number of random points using the nearest neighbour test. The results show that the random population of really isolated galaxies does not exist - even the most isolated galaxies are connected with systems of galaxies, forming their outlying parts. (author)

  4. Code ATOM for calculation of atomic characteristics

    International Nuclear Information System (INIS)

    Vainshtein, L.A.

    1990-01-01

    In applying atomic physics to problems of plasma diagnostics, it is necessary to determine some atomic characteristics, including energies and transition probabilities, for very many atoms and ions. Development of general codes for calculation of many types of atomic characteristics has been based on general but comparatively simple approximate methods. The program ATOM represents an attempt at effective use of such a general code. This report gives a brief description of the methods used, and the possibilities of and limitations to the code are discussed. Characteristics of the following processes can be calculated by ATOM: radiative transitions between discrete levels, radiative ionization and recombination, collisional excitation and ionization by electron impact, collisional excitation and ionization by point heavy particle (Born approximation only), dielectronic recombination, and autoionization. ATOM explores Born (for z=1) or Coulomb-Born (for z>1) approximations. In both cases exchange and normalization can be included. (N.K.)

  5. The investigation of Fe-Mn-based alloys with shape memory effect by small-angle scattering of polarized neutrons

    International Nuclear Information System (INIS)

    Kopitsa, G.P.; Runov, V.V.; Grigoriev, S.V.; Bliznuk, V.V.; Gavriljuk, V.G.; Glavatska, N.I.

    2003-01-01

    The small-angle polarized neutron scattering (SAPNS) technique has been used to study a nuclear and magnetic homogeneity in the distribution of both substituent (Si, Cr, Ni) and interstitial (C, N) alloying elements on the mesoscopic range in Fe-Mn-based alloys with shape memory effect (SME). The four groups of alloys with various basic compositions: FeMn 18 (wt%), FeMn 20 Si 6 , FeMn 20 Cr 9 N 0.2 and FeMn 17 Cr 9 Ni 4 Si 6 were investigated. It was found that the small-angle scattering of neutrons and depolarization on these alloys are very small altogether. The scattering did not exceed 1.5% from the incident beam and depolarization ∼2% for all samples. It means that these alloys are well nuclear and magnetically homogeneous on the scale of 10-1000 A. However, the difference in the homogeneity depending on the compositions still takes place. Thus, the adding of Si in FeMn 18 and FeMn 20 Cr 9 N 0.2 alloys improves the homogeneity pronouncedly. At once, the effect of the doping by C or N atoms on the homogeneity in FeMn 20 Si 6 and FeMn 17 Cr 9 Ni 4 Si 6 alloys is multivalued and depend on the presence of substitutional atoms (Ni and Cr). The capability of SAPNS as a method for the study of mesoscopic homogeneity in materials with SME and testing of the quality of their preparation is discussed

  6. Mechanistic studies of mercury adsorption and oxidation by oxygen over spinel-type MnFe{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Yingju [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074 (China); Liu, Jing, E-mail: liujing27@mail.hust.edu.cn [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074 (China); Shenzhen Institute of Huazhong University of Science and Technology, Shenzhen 518000 (China); Zhang, Bingkai; Liu, Feng [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2017-01-05

    Highlights: • Hg adsorption and oxidation mechanisms on MnFe{sub 2}O{sub 4} were studied using DFT method. • Hg{sup 0} adsorption on Mn-terminated MnFe{sub 2}O{sub 4} (100) surface is a chemisorption process. • HgO shows high chemical reactivity for its adsorption on MnFe{sub 2}O{sub 4} surface. • The reaction between adsorbed Hg and surface oxygen is the rate-determining step. - Abstract: MnFe{sub 2}O{sub 4} has been regarded as a very promising sorbent for mercury emission control in coal-fired power plants because of its high adsorption capacity, magnetic, recyclable and regenerable properties. First-principle calculations based on density functional theory (DFT) were used to elucidate the mercury adsorption and oxidation mechanisms on MnFe{sub 2}O{sub 4} surface. DFT calculations show that Mn-terminated MnFe{sub 2}O{sub 4} (1 0 0) surface is much more stable than Fe-terminated surface. Hg{sup 0} is physically adsorbed on Fe-terminated MnFe{sub 2}O{sub 4} (1 0 0) surface. Hg{sup 0} adsorption on Mn-terminated MnFe{sub 2}O{sub 4} (1 0 0) surface is a chemisorption process. The partial density of states (PDOS) analysis indicates that Hg atom interacts strongly with surface Mn atoms through the orbital hybridization. HgO is adsorbed on the MnFe{sub 2}O{sub 4} surface in a chemical adsorption manner. The small HOMO–LUMO energy gap implies that HgO molecular shows high chemical reactivity for HgO adsorption on MnFe{sub 2}O{sub 4} surface. The energy barriers of Hg{sup 0} oxidation by oxygen on Fe- and Mn-terminated MnFe{sub 2}O{sub 4} surfaces are 206.37 and 76.07 kJ/mol, respectively. Mn-terminated surface is much more favorable for Hg{sup 0} oxidation than Fe-terminated surface. In the whole Hg{sup 0} oxidation process, the reaction between adsorbed mercury and surface oxygen is the rate-determining step.

  7. Kinetic Investigations of SiMn Slags From Different Mn Sources

    Science.gov (United States)

    Kim, Pyunghwa Peace; Tangstad, Merete

    2018-03-01

    The kinetics of MnO and SiO2 reduction were investigated for Silicomanganese (SiMn) slags using a Thermogravimetric analysis (TGA) between 1773 K and 1923 K (1500 °C and 1650 °C) under CO atmospheric pressure. The charge materials were based on Assmang ore and HC FeMn Slag. Rate models for MnO and SiO2 reduction were applied to describe the metal-producing rates, as shown by the following equations: r_{MnO} = k_{MnO} × A × ( {a_{MnO} - {a_{Mn} }/{K_{T }}} ) r_{{{SiO}2 }} = k_{SiO2} × A × ( {a_{{{SiO}2 }} - {a_{Si} }/{K_{T }}} ). The results show that the choice of raw materials in the charge considerably affected the reduction rate of MnO and SiO2. The highest reduction rate was found to be from charges using HC FeMn slag. The difference in the driving forces was insignificant among the SiMn slags, and the similar slag viscosities could not explain the different reduction rates. Instead, the difference is attributed to small amounts of sulfur and the amount of iron in the charge. In addition, the rate models were applicable to describe the reduction of MnO and SiO2 in SiMn slags.

  8. Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.

    Science.gov (United States)

    Oña, Ofelia B; De Clercq, Olivier; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Van Neck, Dimitri; Bultinck, Patrick

    2016-09-19

    The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both atoms and bonds separately were introduced for semiempirical and ab initio levels of theory using Hückel and Mulliken atoms-in-molecule models. In this work, a double partitioning method of the Fukui matrix is proposed within the Hirshfeld-I atoms-in-molecule framework. Diagonalizing the resulting atomic and bond matrices gives eigenvalues and eigenvectors (Fukui orbitals) describing the reactivity of atoms and bonds. The Fukui function is the diagonal element of the Fukui matrix and may be resolved in atom and bond contributions. The extra information contained in the atom and bond resolution of the Fukui matrices and functions is highlighted. The effect of the choice of weight function arising from the Hirshfeld-I approach to obtain atom- and bond-condensed Fukui functions is studied. A comparison of the results with those generated by using the Mulliken atoms-in-molecule approach shows low correlation between the two partitioning schemes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii

    Directory of Open Access Journals (Sweden)

    Raka Biswas

    2002-02-01

    Full Text Available Abstract. A set of theoretical atomic radii corresponding to the principal maximum in the radial distribution function, 4πr2R2 for the outermost orbital has been calculated for the ground state of 103 elements of the periodic table using Slater orbitals. The set of theoretical radii are found to reproduce the periodic law and the Lother Meyer’s atomic volume curve and reproduce the expected vertical and horizontal trend of variation in atomic size in the periodic table. The d-block and f-block contractions are distinct in the calculated sizes. The computed sizes qualitatively correlate with the absolute size dependent properties like ionization potentials and electronegativity of elements. The radii are used to calculate a number of size dependent periodic physical properties of isolated atoms viz., the diamagnetic part of the atomic susceptibility, atomic polarizability and the chemical hardness. The calculated global hardness and atomic polarizability of a number of atoms are found to be close to the available experimental values and the profiles of the physical properties computed in terms of the theoretical atomic radii exhibit their inherent periodicity. A simple method of computing the absolute size of atoms has been explored and a large body of known material has been brought together to reveal how many different properties correlate with atomic size.

  10. High damping Fe-Mn martensitic alloys for engineering applications

    International Nuclear Information System (INIS)

    Baik, S.-H.

    2000-01-01

    Conventional methods for reducing vibration in engineering designs (i.e. by stiffening or detuning) may be undesirable or inadequate in conditions where size or weight must be minimized or where complex vibration spectra exist. Alloys which combine high damping capacity with good mechanical properties can provide attractive technical and economic solutions to problems involving seismic, shock and vibration isolation. To meet these trends, we have developed a new high damping Fe-17%Mn alloy. Also, the alloy has advantages of good mechanical properties and is more economical than any other known damping alloys (a quarter the cost of non-ferrous damping alloy). Thus, the high damping Fe-17%Mn alloy can be widely applied to household appliances, automobiles, industrial facilities and power plant components with its excellent damping capacity (SDC, 30%) and mechanical property (T.S. 700 MPa). It is the purpose of this paper to introduce the characterization of the high damping Fe-17%Mn alloy and the results of retrofit of several such applications. (orig.)

  11. Structure and Magnetism of Mn5Ge3 Nanoparticles

    Directory of Open Access Journals (Sweden)

    Onur Tosun

    2018-04-01

    Full Text Available In this work, we investigated the magnetic and structural properties of isolated Mn5Ge3 nanoparticles prepared by the cluster-beam deposition technique. Particles with sizes between 7.2 and 12.6 nm were produced by varying the argon pressure and power in the cluster gun. X-ray diffraction (XRDand selected area diffraction (SAD measurements show that the nanoparticles crystallize in the hexagonal Mn5Si3-type crystal structure, which is also the structure of bulk Mn5Ge3. The temperature dependence of the magnetization shows that the as-made particles are ferromagnetic at room temperature and have slightly different Curie temperatures. Hysteresis-loop measurements show that the saturation magnetization of the nanoparticles increases significantly with particle size, varying from 31 kA/m to 172 kA/m when the particle size increases from 7.2 to 12.6 nm. The magnetocrystalline anisotropy constant K at 50 K, determined by fitting the high-field magnetization data to the law of approach to saturation, also increases with particle size, from 0.4 × 105 J/m3 to 2.9 × 105 J/m3 for the respective sizes. This trend is mirrored by the coercivity at 50 K, which increases from 0.04 T to 0.13 T. A possible explanation for the magnetization trend is a radial Ge concentration gradient.

  12. Limitations on the extent of off-center displacements in TbMnO3 from EXAFS measurements

    International Nuclear Information System (INIS)

    Bridges, F.; Downs, C.; O'Brien, T.; Jeong, Il-K; Kimura, T.

    2007-01-01

    We present extended x-ray-absorption fine structure (EXAFS) data at the Mn K and Tb L 3 edges that provide upper limits on the possible displacements of any atoms in TbMnO 3 . The displacements must be less than 0.005-0.01 A for all atoms, which eliminates the possibility of moderate distortions (0.02 A) with a small c-axis component, but for which the displacements in the ab plane average to zero. Assuming the polarization arises from a displacement of the O2 atoms along the c axis, the measured polarization then leads to an O2 displacement that is at least 6x10 -4 A, well below our experimental limit. Thus, a combination of the EXAFS and the measured electrical polarization indicate that the atomic displacements likely lie in the range 6x10 -4 -5x10 -3 A

  13. Paramagnetic resonance of Mn4+ and Mn2+ centers in lanthanum gallate single crystals

    Science.gov (United States)

    Vazhenin, V. A.; Potapov, A. P.; Guseva, V. B.; Artyomov, M. Yu.

    2010-03-01

    An increase in the manganese concentration in lanthanum gallate in the range 0.5-5.0% has been found to result in a complete replacement of individual Mn4+ ions by Mn2+ ions. The relative concentrations and binding energies of individual Mn4+, Mn3+, and Mn2+ ions have been determined. The spin Hamiltonians of the Mn2+ and Mn4+ centers in the rhombohedral and orthorhombic phases, respectively, have been constructed and the orientation of the principal axes of the fine-structure tensor of Mn4+ at room temperature has been found. The possibility of using electron paramagnetic resonance for determining the rotation angles of oxygen octahedra of lanthanum gallate with respect to the perovskite structure has been discussed.

  14. Stability and diffusion of interstitital and substitutional Mn in GaAs of different doping types

    CERN Document Server

    Pereira, LMC; Decoster, S; Correia, JG; Amorim, LM; da Silva, MR; Araújo, JP; Vantomme, A

    2012-01-01

    We report on the lattice location of Mn impurities (< 0.05%) in undoped (semi-insulating) and heavily $n$-type doped GaAs, by means of $\\beta^{-}$-emission channeling from the decay of $^{56}$Mn produced at ISOLDE/CERN. In addition to the majority substituting for Ga, we locate up to 30% of the Mn impurites on tetrahedral interstitial sites with As nearest neighbors. In line with the recently reported high thermal stability of interstitial Mn in heavily $p$-type doped GaAs [L. M. C. Pereira et al., Appl. Phys. Lett. 98, 201905 (2011)], the interstitial fraction is found to be stable up to 400$^{\\circ}$C, with an activation energy for diffusion of 1.7–2.3 eV. By varying the concentration of potentially trapping defects, without a measurable effect on the migration energy of the interstitial impurities, we conclude that the observed high thermal stability is characteristic of isolated interstitial Mn. Being difficult to reconcile with the general belief that interstitial Mn is the donor defect that out-dif...

  15. Rate-dependent response of superelastic Cu–Al–Mn alloy rods to tensile cyclic loads

    International Nuclear Information System (INIS)

    Araki, Yoshikazu; Maekawa, Nao; Omori, Toshihiro; Sutou, Yuji; Kainuma, Ryosuke; Ishida, Kiyohito

    2012-01-01

    We report the results of tensile cyclic loading tests conducted to examine the dependence of constitutive relations for superelastic Cu–Al–Mn alloy rods on loading rates. Recently, Cu–Al–Mn alloy rods with diameters up to 8 mm have been developed by the authors, and it has been demonstrated that these rods have excellent superelastic strains of more than 8%, which is comparable to Ni–Ti alloys and far superior to other Cu-based alloys. No information is available, however, on the rate dependence of constitutive relations for Cu–Al–Mn alloys. In this study, we prepare two Cu–Al–Mn alloy rod specimens, whose lengths and diameters are 150 mm and 8 mm, respectively. Their stress–strain relations are examined under the loading frequencies of 0.001, 0.5, and 1 Hz with constant strain amplitude of 4.5%. It was found from the tests that the maximum stress increase in Cu–Al–Mn alloys due to higher loading rate was less than 5%. Thermo-mechanical analysis predicts that stress increase in Cu–Al–Mn alloys is about 1/4 of that in Ni–Ti alloys, which agrees reasonably well with the experimental observations. Such low stress increase is highly desirable in the design of seismic devices such as dampers and isolators. (fast track communication)

  16. Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Seña, N.; Dussan, A. [Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones, Universidad Nacional de Colombia, Bogotá (Colombia); Mesa, F. [Facultad de Ciencias Naturales y Matemáticas, Grupo NanoTech, Universidad del Rosario, Bogotá (Colombia); Castaño, E.; González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co [Grupo de Investigación en Física Aplicada, Departamento de Física, Universidad del Norte, Barranquilla (Colombia)

    2016-08-07

    We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the Mn{sub Ga} substitution is the most stable configuration with a formation energy of ∼1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μ{sub B}/Mn-atom. The results indicate that the magnetic ground state originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.

  17. Structure of the c(2x2) Mn/Ni(001) surface alloy by quantitative photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, S.; Denlinger, J.; Chen, X. [Univ. of Wisconsin, Milwaukee, WI (United States)] [and others

    1997-04-01

    Surface alloys are two-dimensional metallic systems that can have structures that are unique to the surface, and have no counterpart in the bulk binary phase diagram. A very unusual structure was reported for the Mn-Ni system, based on a quantitative LEED structure determination, which showed that the Mn atoms were displaced out of the surface by a substantial amount. This displacement was attributed to a large magnetic moment on the Mn atoms. The structure of the Mn-Ni surface alloy was proposed to be based on a bulk termination model. Magnetic measurements on the Mn-Ni surface alloys, however, showed conclusively that the magnetic structure of these surface alloys is completely different from the bulk alloy analogs. For example, bulk MnNi is an antiferromagnet, whereas the surface alloy is ferromagnetic. This suggests that the proposed structure based on bulk termination, may not be correct. X-ray Photoelectron Diffraction (XPD) techniques were used to investigate this structure, using both a comparison to multiple scattering calculations and photoelectron holography. In this article the authors present some of the results from the quantitative analysis of individual diffraction patterns by comparison to theory.

  18. X-ray magnetic spectroscopy of MBE-grown Mn-doped Bi2Se3 thin films

    Directory of Open Access Journals (Sweden)

    L. J. Collins-McIntyre

    2014-12-01

    Full Text Available We report the growth of Mn-doped Bi2Se3 thin films by molecular beam epitaxy (MBE, investigated by x-ray diffraction (XRD, atomic force microscopy (AFM, SQUID magnetometry and x-ray magnetic circular dichroism (XMCD. Epitaxial films were deposited on c-plane sapphire substrates by co-evaporation. The films exhibit a spiral growth mechanism typical of this material class, as revealed by AFM. The XRD measurements demonstrate a good crystalline structure which is retained upon doping up to ∼7.5 atomic-% Mn, determined by Rutherford backscattering spectrometry (RBS, and show no evidence of the formation of parasitic phases. However an increasing interstitial incorporation of Mn is observed with increasing doping concentration. A magnetic moment of 5.1 μB/Mn is obtained from bulk-sensitive SQUID measurements, and a much lower moment of 1.6 μB/Mn from surface-sensitive XMCD. At ∼2.5 K, XMCD at the Mn L2,3 edge, reveals short-range magnetic order in the films and indicates ferromagnetic order below 1.5 K.

  19. Structural stability and the electronic and magnetic properties of ferrimagnetic Mn_4N(0 0 1) surfaces

    International Nuclear Information System (INIS)

    Guerrero-Sánchez, J.; Takeuchi, Noboru

    2017-01-01

    Highlights: • Surface formation energy calculations demonstrate a N-dependent stability. • The magnetic alignment of these surfaces remains bulk-like, in a ferrimagnetic fashion. • A ferrimagnetic behavior in both structures is confirmed by density of states calculations. - Abstract: We have carried out spin-polarized first principles calculations to describe the surface stability and the electronic and magnetic properties of Mn_4N(0 0 1) surfaces. Results show two different surface terminations with different N content. The surface formation energies indicate that for manganese rich conditions the most stable structure is a MnN terminated surface. Whereas, from intermediate to nitrogen rich conditions, a MnN terminated surface with excess of nitrogen atoms is the most favorable. The stability of these surfaces can be traced to the formation of Mn–N bonds at the surface. The stable surfaces are Ferrimagnetic along the direction perpendicular to the surface, retaining a bulk-like behavior. However, there is a decrease in the Mn magnetic moments due to the presence of the surface. Density of states shows an asymmetric behavior, inherent of a Ferrimagnetic state. Finally, the surfaces are metallic with the main contributions around the Fermi level coming from the Mn-d orbitals. The knowledge about the atomic arrangements of the Mn_4N surfaces may serve to explain and understand the formation of more complex and technologically applicable ferromagnetic/ferrimagnetic and antiferromagnetic/ferrimagnetic heterostructures.

  20. Atomistic growth phenomena of reactively sputtered RuO{sub 2} and MnO{sub 2} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Music, Denis, E-mail: music@mch.rwth-aachen.de; Bliem, Pascal; Geyer, Richard W.; Schneider, Jochen M. [Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, 52074 Aachen (Germany)

    2015-07-07

    We have synthesized RuO{sub 2} and MnO{sub 2} thin films under identical growth conditions using reactive DC sputtering. Strikingly different morphologies, namely, the formation of RuO{sub 2} nanorods and faceted, nanocrystalline MnO{sub 2}, are observed. To identify the underlying mechanisms, we have carried out density functional theory based molecular dynamics simulations of the growth of one monolayer. Ru and O{sub 2} molecules are preferentially adsorbed at their respective RuO{sub 2} ideal surface sites. This is consistent with the close to defect free growth observed experimentally. In contrast, Mn penetrates the MnO{sub 2} surface reaching the third subsurface layer and remains at this deep interstitial site 3.10 Å below the pristine surface, resulting in atomic scale decomposition of MnO{sub 2}. Due to this atomic scale decomposition, MnO{sub 2} may have to be renucleated during growth, which is consistent with experiments.

  1. Structural stability and the electronic and magnetic properties of ferrimagnetic Mn{sub 4}N(0 0 1) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@cnyn.unam.mx; Takeuchi, Noboru

    2017-06-15

    Highlights: • Surface formation energy calculations demonstrate a N-dependent stability. • The magnetic alignment of these surfaces remains bulk-like, in a ferrimagnetic fashion. • A ferrimagnetic behavior in both structures is confirmed by density of states calculations. - Abstract: We have carried out spin-polarized first principles calculations to describe the surface stability and the electronic and magnetic properties of Mn{sub 4}N(0 0 1) surfaces. Results show two different surface terminations with different N content. The surface formation energies indicate that for manganese rich conditions the most stable structure is a MnN terminated surface. Whereas, from intermediate to nitrogen rich conditions, a MnN terminated surface with excess of nitrogen atoms is the most favorable. The stability of these surfaces can be traced to the formation of Mn–N bonds at the surface. The stable surfaces are Ferrimagnetic along the direction perpendicular to the surface, retaining a bulk-like behavior. However, there is a decrease in the Mn magnetic moments due to the presence of the surface. Density of states shows an asymmetric behavior, inherent of a Ferrimagnetic state. Finally, the surfaces are metallic with the main contributions around the Fermi level coming from the Mn-d orbitals. The knowledge about the atomic arrangements of the Mn{sub 4}N surfaces may serve to explain and understand the formation of more complex and technologically applicable ferromagnetic/ferrimagnetic and antiferromagnetic/ferrimagnetic heterostructures.

  2. Atomic fountain and applications

    International Nuclear Information System (INIS)

    Rawat, H.S.

    2000-01-01

    An overview of the development of working of MOT along with the basic principle of laser atom cooling and trapping is given. A technique to separate the cooled and trapped atoms from the MOT using atomic fountain technique will also be covered. The widely used technique for atomic fountain is, first to cool and trap the neutral atoms in MOT and then launch them in the vertical direction, using moving molasses technique. Using 133 Cs atomic fountain clock, time improvement of 2 to 3 order of magnitude over a conventional 133 Cs atomic clock has been observed

  3. Interferometry with atoms

    International Nuclear Information System (INIS)

    Helmcke, J.; Riehle, F.; Witte, A.; Kisters, T.

    1992-01-01

    Physics and experimental results of atom interferometry are reviewed and several realizations of atom interferometers are summarized. As a typical example of an atom interferometer utilizing the internal degrees of freedom of the atom, we discuss the separated field excitation of a calcium atomic beam using four traveling laser fields and demonstrate the Sagnac effect in a rotating interferometer. The sensitivity of this interferometer can be largely increased by use of slow atoms with narrow velocity distribution. We therefore furthermore report on the preparation of a laser cooled and deflected calcium atomic beam. (orig.)

  4. Analysis of nuclear grade uranium oxides by atomic absorption spectrometry with electrothermal atomization

    International Nuclear Information System (INIS)

    Batistoni, D.A.; Erlijman, L.H.; Pazos, A.L.

    1986-01-01

    The application of atomic absorption spectrometry for the determination of five trace impurities in nuclear grade uranium oxides is described. The elements were separated from the uranium matrix by extraction chromatography and determined in 5.5 M nitric acid by electrothermal atomization using pyrolytic graphite coated tubes. Two elements, cadmium and chromium, with different volatility characteristics were employed to investigate the operating conditions. Drying and ashing conditions were studied for both elements. Ramp and constant potential (step) heating modes have also been studied and compared. Good reproducibility and a longer life of graphite tubes were obtained with ramp atomization. Detection limits (in micrograms per gram of uranium) were: Cd 0.01; Cr 0.1; Cu 0.4; Mn 0.04 and Ni 0.2. (author) [es

  5. Switchable Polarization in Mn Embedded Graphene.

    Science.gov (United States)

    Noor-A-Alam, Mohammad; Ullah, Hamid; Shin, Young-Han

    2018-03-14

    Graphene, despite its many unique properties, is neither intrinsically polar due to inversion symmetry nor magnetic. However, based on density functional theory, we find that Mn, one of transition metals, embedded in single or double vacancy (Mn@SV and Mn@DV) in a graphene monolayer induces a dipole moment perpendicular to the sheet, which can be switched from up to down by Mn penetration through the graphene. Such switching could be realized by an external stimuli introduced through the tip of a scanning probe microscope, as already utilized in the studies of molecular switches. We estimate the energy barriers for dipole switching, which are found to be 2.60 eV and 0.28 eV for Mn@SV and Mn@DV, respectively. However, by applying biaxial tensile strain, we propose a mechanism for tuning the barrier. We find that 10% biaxial tensile strain, which is already experimentally achievable in graphene-like two-dimensional materials, can significantly reduce the barrier to 0.16 eV in Mn@SV. Moreover, in agreement with previous studies, we find a high magnetic moment of 3 μ B for both Mn@SV and Mn@DV, promising the potential of these structures in spintronics as well as in nanoscale electro-mechanical or memory devices.

  6. Influence of substitutional atoms on the solubility limit of carbon in bcc iron

    International Nuclear Information System (INIS)

    Saitoh, Hajime; Ushioda, Kohsaku; Yoshinaga, Naoki; Yamada, Wataru

    2011-01-01

    The influence of substitutional atoms (Mn, Cr, Si, P, and Al) on the solubility limit of C in body-centered cubic iron in equilibrium with cementite was investigated in low-carbon steels at a temperature of 700 o C. The C solubility limit was determined from internal friction measurements combined with infrared analysis of C using a high-frequency combustion technique. Experiments clarified that Mn, Cr and Al hardly change the C solubility limit, whereas P and Si increase it.

  7. Three-atom clusters

    International Nuclear Information System (INIS)

    Pen'kov, F.M.

    1998-01-01

    The Born-Oppenheimer approximation is used to obtain an equation for the effective interaction in three atoms bound by a single electron. For low binding energies in an 'electron + atom' pair, long-range forces arise between the atoms, leading to bound states when the size of the three-atom cluster is a few tens of angstrom. A system made of alkali-metal atoms is considered as an example

  8. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.

    1984-01-01

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  9. Structure, reactivity and electronic properties of Mn doped Ni13 clusters

    Science.gov (United States)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit

    2013-06-01

    In this work we have studied the structural and magnetic properties of Ni13 cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H2 molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni12Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni12MnH2. Our analysis of the stability and HOMO-LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H2 absorption in the doped NiMnm alloy clusters. This has been reported earlier for smaller Nin clusters [1].

  10. The beta(+) decay and cosmic-ray half-life of Mn-54

    Science.gov (United States)

    Dacruz, M. T. F.; Norman, E. B.; Chan, Y. D.; Garcia, A.; Larimer, R. M.; Lesko, K. T.; Stokstad, R. G.; Wietfeldt, F. E.

    1993-03-01

    We performed a search for the beta(+) branch of Mn-54 decay. As a cosmic ray, Mn-54, deprived of its atomic electrons, can decay only via beta(+) and beta(-) decay, with a half-life of the order of 106 yr. This turns Mn-54 into a suitable cosmic chronometer for the study of cosmic-ray confinement times. We searched for coincident back-to-back 511-keV gamma-rays using two germanium detectors inside a Nal(Tl) annulus. An upper limit of 2 x 10-8 was found for the beta(+) decay branch, corresponding to a lower limit of 13.7 for the log ft value.

  11. Evidence for Increased neutron and proton excitations between Mn51−63

    Directory of Open Access Journals (Sweden)

    C. Babcock

    2015-11-01

    Full Text Available The hyperfine structures of the odd-even 51−63Mn atoms (N=26−38 were measured using bunched beam collinear laser spectroscopy at ISOLDE, CERN. The extracted spins and magnetic dipole moments have been compared to large-scale shell-model calculations using different model spaces and effective interactions. In the case of 61,63Mn, the results show the increasing importance of neutron excitations across the N=40 subshell closure, and of proton excitations across the Z=28 shell gap. These measurements provide the first direct proof that proton and neutron excitations across shell gaps are playing an important role in the ground state wave functions of the neutron-rich Mn isotopes.

  12. Self-Formed Barrier with Cu-Mn alloy Metallization and its Effects on Reliability

    International Nuclear Information System (INIS)

    Koike, J.; Wada, M.; Usui, T.; Nasu, H.; Takahashi, S.; Shimizu, N.; Yoshimaru, M.; Shibata, H.

    2006-01-01

    Advancement of semiconductor devices requires the realization of an ultra-thin (less than 5 nm thick) diffusion barrier layer between Cu interconnect and insulating layers. Self-forming barrier layers have been considered as an alternative barrier structure to the conventional Ta/TaN barrier layers. The present work investigated the possibility of the self-forming barrier layer using Cu-Mn alloy thin films deposited directly on SiO2. After annealing at 450 deg. C for 30 min, an amorphous oxide layer of 3-4 nm in thickness was formed uniformly at the interface. The oxide formation was accompanied by complete expulsion of Mn atoms from the Cu-Mn alloy, leading to a drastic decrease in resistivity of the film. No interdiffusion was observed between Cu and SiO2, indicating an excellent diffusion-barrier property of the interface oxide

  13. Gradual pressure-induced change in the magnetic structure of the noncollinear antiferromagnet Mn3Ge

    Science.gov (United States)

    Sukhanov, A. S.; Singh, Sanjay; Caron, L.; Hansen, Th.; Hoser, A.; Kumar, V.; Borrmann, H.; Fitch, A.; Devi, P.; Manna, K.; Felser, C.; Inosov, D. S.

    2018-06-01

    By means of powder neutron diffraction we investigate changes in the magnetic structure of the coplanar noncollinear antiferromagnet Mn3Ge caused by an application of hydrostatic pressure up to 5 GPa. At ambient conditions the kagomé layers of Mn atoms in Mn3Ge order in a triangular 120∘ spin structure. Under high pressure the spins acquire a uniform out-of-plane canting, gradually transforming the magnetic texture to a noncoplanar configuration. With increasing pressure the canted structure fully transforms into the collinear ferromagnetic one. We observed that magnetic order is accompanied by a noticeable magnetoelastic effect, namely, spontaneous magnetostriction. The latter induces an in-plane magnetostrain of the hexagonal unit cell at ambient pressure and flips to an out-of-plane strain at high pressures in accordance with the change of the magnetic structure.

  14. Isolation of naphthalene-degrading bacteria from tropical marine sediments

    International Nuclear Information System (INIS)

    Zhuang, W.-Q.; Tay, J.-H.; Maszenan, A.M.; Tay, S.T.-L.

    2003-01-01

    Oil pollution is a major environmental concern in many countries, and this has led to a concerted effort in studying the feasibility of using oil-degrading bacteria for bioremediation. Although many oil-degrading bacteria have been isolated from different environments, environmental conditions can impose a selection pressure on the types of bacteria that can reside in a particular environment. This study reports the successful isolation of two indigenous naphthalene-degrading bacteria from oil-contaminated tropical marine sediments by enrichment culture. Strains MN-005 and MN-006 were characterized using an extensive range of biochemical tests. The 16S ribosomal deoxyribonucleic acid (rDNA) sequence analysis was also performed for the two strains. Their naphthalene degradation capabilities were determined using gas chromatography and DAPI counting of bacterial cells. Strains MN-005 and MN-006 are phenotypically and phylogenetically different from each other, and belong to the genera Staphylococcus and Micrococcus, respectively. Strains MN-005 and MN-006 has maximal specific growth rates (μ max ) of 0.082±0.008 and 0.30±0.02 per hour, respectively, and half-saturation constants (K s ) of 0.79±0.10 and 2.52±0.32 mg per litre, respectively. These physiological and growth studies are useful in assessing the potential of these indigenous isolates for in situ or ex situ naphthalene pollutant bioremediation in tropical marine environments. (author)

  15. In situ photoelectron spectroscopy of LaMnO3 and La0.6Sr0.4MnO3 thin films grown by laser molecular beam expitaxy

    International Nuclear Information System (INIS)

    Oshima, M.; Kobayashi, D.; Horiba, K.; Ohguchi, H.; Kumigashira, H.; Ono, K.; Nakagawa, N.; Lippmaa, M.; Kawasaki, M.; Koinuma, H.

    2004-01-01

    We have constructed a high-resolution photoelectron spectroscopy system combined with a laser molecular beam epitaxy (laser-MBE) chamber and have characterized composition-controlled La 1-x Sr x MnO 3 (LSMO) thin films. The importance of atomically flat surfaces by in situ photoelectron spectroscopy for revealing the intrinsic electronic structures has been demonstrated by comparing O1s, O2s and valence band spectra from the laser-MBE-grown LaMnO 3 and LSMO films with those from the scraped samples. Even for the laser-MBE-grown LSMO films, core levels and band structure exhibit strong dependence on surface morphology. For atomically flat LSMO films, we have also elucidated the hole-doping features into Mn3d e g band by substituting La with Sr by resonant photoelectron spectra

  16. Internal exposure to neutron-activated {sup 56}Mn dioxide powder in Wistar rats. Pt. 2. Pathological effects

    Energy Technology Data Exchange (ETDEWEB)

    Shichijo, Kazuko; Mussazhanova, Zhanna; Niino, Daisuke; Nakashima, Masahiro; Tomonaga, Masao [Nagasaki University, Nagasaki (Japan); Fujimoto, Nariaki; Hoshi, Masaharu [Hiroshima University, Hiroshima (Japan); Uzbekov, Darkhan; Kairkhanova, Ynkar; Saimova, Aisulu; Chaizhunusova, Nailya; Sayakenov, Nurlan; Shabdarbaeva, Dariya; Aukenov, Nurlan; Rakhypbekov, Tolebay [Semey State Medical University, Semey (Kazakhstan); Azimkhanov, Almas; Kolbayenkov, Alexander [National Nuclear Center of the Republic of Kazakhstan, Kurchatov (Kazakhstan); Zhumadilov, Kassym [L.N. Gumilyov Eurasian National University, Astana (Kazakhstan); Stepanenko, Valeriy [A. Tsyb Medical Radiological Research Center, National Medical Research Radiological Center, Ministry of Health of Russian Federation, Obninsk, Kaluga region (Russian Federation)

    2017-03-15

    To fully understand the radiation effects of the atomic bombing of Hiroshima and Nagasaki among the survivors, radiation from neutron-induced radioisotopes in soil and other materials should be considered in addition to the initial radiation directly received from the bombs. This might be important for evaluating the radiation risks to the people who moved to these cities soon after the detonations and probably inhaled activated radioactive ''dust.'' Manganese-56 is known to be one of the dominant radioisotopes produced in soil by neutrons. Due to its short physical half-life, {sup 56}Mn emits residual radiation during the first hours after explosion. Hence, the biological effects of internal exposure of Wistar rats to {sup 56}Mn were investigated in the present study. MnO{sub 2} powder was activated by a neutron beam to produce radioactive {sup 56}Mn. Rats were divided into four groups: those exposed to {sup 56}Mn, to non-radioactive Mn, to {sup 60}Co γ rays (2 Gy, whole body), and those not exposed to any additional radiation (control). On days 3, 14, and 60 after exposure, the animals were killed and major organs were dissected and subjected to histopathological analysis. As described in more detail by an accompanying publication, the highest internal radiation dose was observed in the digestive system of the rats, followed by the lungs. It was found that the number of mitotic cells increased in the small intestine on day 3 after {sup 56}Mn and {sup 60}Co exposure, and this change persisted only in {sup 56}Mn-exposed animals. Lung tissue was severely damaged only by exposure to {sup 56}Mn, despite a rather low radiation dose (less than 0.1 Gy). These data suggest that internal exposure to {sup 56}Mn has a significant biological impact on the lungs and small intestine. (orig.)

  17. Synthesis of Li-Mn-O mesocrystals with controlled crystal phases through topotactic transformation of MnCO₃.

    Science.gov (United States)

    Dang, Feng; Hoshino, Tatsuhiko; Oaki, Yuya; Hosono, Eiji; Zhou, Haoshen; Imai, Hiroaki

    2013-03-21

    Mesocrystals of Li-Mn-O compounds, such as LiMn2O4, Li2MnO3, and LiMnO2-Li2MnO3, consisting of oriented nanoscale units were selectively produced under hydrothermal conditions from biomimetically prepared MnCO3 mesocrystals. Topotactic transformation through the intermediate phase of Mn5O8 inheriting a hierarchical structure of the MnCO3 precursor was essential for the formation of the mesocrystal compounds. The crystal phases were successfully controlled by varying the conditions for the hydrothermal reactions. The Li-Mn-O mesocrystals have considerable potential as cathodes of Li-ion batteries.

  18. The self-splitting atom

    International Nuclear Information System (INIS)

    Trenn, T.J.

    1977-01-01

    The book describes the collaboration between Ernest Rutherford and Frederick Soddy at McGill University on the study of radioactivity. Their hypothesis of spontaneous atomic disintegration, which represented the first case of an atomic process completely specified in its time relationships by a probability constant, was extremely fruitful. This concept became the paradigm of a host of other quantized processes in high-energy or elementary particle physics involving a single system in isolation. This achievement did not emerge in a single moment of inspiration but passed dialectically through several, not always coherent, stages of experiment and theory. Hitherto unpublished material has been incorporated in the account, including evidence from the original laboratory notebooks. (U.K.)

  19. Facile synthesis of graphene-wrapped honeycomb MnO2 nanospheres and their application in supercapacitors.

    Science.gov (United States)

    Zhu, Jiayi; He, Junhui

    2012-03-01

    Graphene-wrapped MnO(2) nanocomposites were first fabricated by coassembly between honeycomb MnO(2) nanospheres and graphene sheets via electrostatic interaction. The materials were characterized by means of X-ray diffraction, scanning electron microscopy, transmission electron microscopy, atomic force microscopy, and thermogravimetric analysis. The novel MnO(2)/graphene hybrid materials were used for investigation of electrochemical capacitive behaviors. The hybrid materials displayed enhanced capacitive performance (210 F/g at 0.5 A/g). Additionally, over 82.4% of the initial capacitance was retained after repeating the cyclic voltammetry test for 1000 cycles. The improved electrochemical performance might be attributed to the combination of the pesudocapacitance of MnO(2) nanospheres with the honeycomb-like "opened" structure and good electrical conductivity of graphene sheets. © 2012 American Chemical Society

  20. Evolution of magnetostructural transition and magnetocaloric effect with Al doping in MnCoGe1-xAlx compounds

    KAUST Repository

    Bao, Lifu; Hu, Fengxia; Wu, Rongrong; Wang, Jianping; Chen, Liming; Sun, Jirong; Shen, Baogen; Li, Lain-Jong; Zhang, Bei; Zhang, Xixiang

    2014-01-01

    The effect of Al doping in MnCoGe1-xAlx compounds has been investigated. The substitution of Al for Ge enhances Mn-Mn covalent bonding by shortening the distance of nearest Mn atom layers, and thus stabilizes the hexagonal structure. As a result, first-order magnetostructural transition between ferromagnetic martensite and paramagnetic austenite takes place for the optimized compositions (x = 0.01, 0.02). Accompanied with the magnetostructural transition, large magnetocaloric effect (MCE) is observed. More doping of Al(x = 0.03, 0.04) leads to the separation of magnetic and structural transitions and remarkable reduction of MCE. © 2014 IOP Publishing Ltd.

  1. Growth and holographic data storage properties of near-stoichiometric LiTaO{sub 3} crystals doped with Mn

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Tao [College of Science, Harbin Engineering University, Harbin 150001 (China)], E-mail: tzhang_hit02@yahoo.com; Dong Yantang; Geng Tao; Dai Qiang [College of Science, Harbin Engineering University, Harbin 150001 (China); Xu Yuheng [School of Astronautics, Harbin Institute of Technology, Harbin 150001 (China)

    2009-03-15

    A series of Mn-doped near-stoichiometric LiTaO{sub 3} crystals were grown from a Li-rich (Li/Nb = 1.38, atomic ratio) and varying level of Mn-doping melt using a Cz furnace equipped with a radio frequency generator. The etching experiment reveals that as-grown polarized Mn:SLN has single ferroelectric domain structures under optical microscope. By two-beam coupling experiment, we measured and systematically analyzed the photorefractive properties such as the dynamic range, the sensitivity and the loss of signal-to-noise-ratio coefficient. Based on Mn (0.05 wt%):SLN crystal, a big capacity storage of 100 holograms in a coherent volume of 0.085 cm{sup 3} have been fulfilled successfully and the storage density arrived 0.93 Gbits cm{sup -3}.

  2. Effects of Mn partitioning on nanoscale precipitation and mechanical properties of ferritic steels strengthened by NiAl nanoparticles

    International Nuclear Information System (INIS)

    Jiao, Z.B.; Luan, J.H.; Miller, M.K.; Yu, C.Y.; Liu, C.T.

    2015-01-01

    The critical role of Mn partitioning in the formation of ordered NiAl nanoparticles in ferritic steels has been examined through a combination of atom probe tomography (APT) and thermodynamic and first-principles calculations. Our APT study reveals that Mn partitions to the NiAl nanoparticles, and dramatically increases the particle number density by more than an order of magnitude, leading to a threefold enhancement in strengthening. Atomistic structural analyses reveal that Mn is energetically favored to partition to the NiAl nanoparticles by preferentially occupying the Al sublattice, which not only increases the driving force, but also reduces the strain energy for nucleation, thereby significantly decreasing the critical energy for formation of the NiAl nanoparticles in ferritic steels. In addition, the effects of Mn on the precipitation strengthening mechanisms were quantitatively evaluated in terms of chemical strengthening, coherency strengthening, modulus strengthening and order strengthening

  3. Evolution of magnetostructural transition and magnetocaloric effect with Al doping in MnCoGe1-xAlx compounds

    KAUST Repository

    Bao, Lifu

    2014-01-03

    The effect of Al doping in MnCoGe1-xAlx compounds has been investigated. The substitution of Al for Ge enhances Mn-Mn covalent bonding by shortening the distance of nearest Mn atom layers, and thus stabilizes the hexagonal structure. As a result, first-order magnetostructural transition between ferromagnetic martensite and paramagnetic austenite takes place for the optimized compositions (x = 0.01, 0.02). Accompanied with the magnetostructural transition, large magnetocaloric effect (MCE) is observed. More doping of Al(x = 0.03, 0.04) leads to the separation of magnetic and structural transitions and remarkable reduction of MCE. © 2014 IOP Publishing Ltd.

  4. Polarized Neutron Study of Ni-Mn-Ga Alloys: Site-Specific Spin Density Affected by Martensitic Transformation.

    Science.gov (United States)

    Lázpita, P; Barandiarán, J M; Gutiérrez, J; Mondelli, C; Sozinov, A; Chernenko, V A

    2017-10-13

    Polarized neutron scattering has been used to obtain the magnetic moment at specific crystallographic sites of the austenitic and martensitic phases of two nonstoichiometric Ni-Mn-Ga single crystals with close composition. These alloys have been chosen because they exhibit different structures in the paramagnetic state and inverse positions of the respective martensitic transformation and Curie temperature. The diffraction analysis revealed a remarkable result: Despite the similar alloy composition, the magnetic moments of Mn are quite different for the two alloys at the same crystallographic position. Furthermore, such a difference enabled us to assess that the exchange coupling between Mn atoms switches from ferro- to antiferromagnetic at a distance between 2.92 and 3.32 Å in the martensite. These results are of great importance to guide first principles calculations that, up to now, have not been contrasted with experiments at the atomic level.

  5. Sputtering graphite coating to improve the elevated-temperature cycling ability of the LiMn2O4 electrode.

    Science.gov (United States)

    Wang, Jiexi; Zhang, Qiaobao; Li, Xinhai; Wang, Zhixing; Guo, Huajun; Xu, Daguo; Zhang, Kaili

    2014-08-14

    To improve the cycle performance of LiMn2O4 at elevated temperature, a graphite layer is introduced to directly cover the surface of a commercial LiMn2O4-based electrode via room-temperature DC magnetron sputtering. The as-modified cathodes display improved capacity retention as compared to the bare LiMn2O4 cathode (BLMO) at 55 °C. When sputtering graphite for 30 min, the sample shows the best cycling performance at 55 °C, maintaining 96.2% capacity retention after 200 cycles. Reasons with respect to the graphite layer for improving the elevated-temperature performance of LiMn2O4 are systematically investigated via the methods of cyclic voltammetry, electrochemical impedance spectroscopy, X-ray photoelectron spectrometry, scanning and transmission electron microscopy, X-ray diffraction and inductively coupled plasma-atomic emission spectrometry. The results demonstrate that the graphite coated LiMn2O4 cathode has much less increased electrode polarization and electrochemical impedance than BLMO during the elevated-temperature cycling process. Furthermore, the graphite layer is able to alleviate the severe dissolution of manganese ions into the electrolyte and mitigate the morphological and structural degradation of LiMn2O4 during cycling. A model for the electrochemical kinetics process is also suggested for explaining the roles of the graphite layer in suppressing the Mn dissolution.

  6. Mesoporous Mn promoted Co3O4 oxides as an efficient and stable catalyst for low temperature oxidation of CO

    Science.gov (United States)

    Liu, Changxiang; Gong, Lei; Dai, Runying; Lu, Meijuan; Sun, Tingting; Liu, Qian; Huang, Xigen; Huang, Zhong

    2017-09-01

    Mesoporous Mn-doped Co3O4 catalysts were successfully prepared via a dry soft reactive grinding method based on solid state reaction, and their catalytic performances on CO oxidation were evaluated at a high space velocity of 49,500 mL g-1 h-1. A significant promoted effect was observed once the atomic ratios of Mn/(Co+Mn) were lower than 10%, for instance, the temperature for 50% conversion decreased to about -60 °C, showing superior catalytic performance compared to the single metal oxide. Especially, the Mn-promoted Co3O4 catalyst with a Mn/(Co+Mn) molar ratio of 10% could convert 100% CO after 3000 min of time-on-steam without any deactivation at room temperature. As prepared catalysts were characterized by XRD, N2-adsorption/desorption, TEM, H2-TPR, O2-TPD and CO-titration analysis. The significant enhancement of performance for oxidation of CO over Mn-Co-O mixed oxides was associated with the high active oxygen species concentrations formed during the pretreatment in O2 atmosphere.

  7. Mn{sub 3}O{sub 4} nanoparticles embedded into graphene nanosheets: Preparation, characterization, and electrochemical properties for supercapacitors

    Energy Technology Data Exchange (ETDEWEB)

    Wang Bei [School of Mechanical, Materials and Mechatronic Engineering and Institute for Superconducting and Electronic Materials, University of Wollongong, NSW 2522 (Australia)] [Department of Chemistry and Forensic Science, University of Technology, Sydney, City Campus, Broadway, Sydney, NSW 2007 (Australia); Park, Jinsoo [School of Materials Science and Engineering, Gyeongsang National University, 900 Gazwa-dong, Jinju, Gyeongnam 660 -701 (Korea, Republic of); Wang Chengyin [Department of Chemistry and Forensic Science, University of Technology, Sydney, City Campus, Broadway, Sydney, NSW 2007 (Australia); Ahn, Hyojun [School of Materials Science and Engineering, Gyeongsang National University, 900 Gazwa-dong, Jinju, Gyeongnam 660 -701 (Korea, Republic of); Wang, Guoxiu, E-mail: Guoxiu.Wang@uts.edu.a [School of Mechanical, Materials and Mechatronic Engineering and Institute for Superconducting and Electronic Materials, University of Wollongong, NSW 2522 (Australia)] [Department of Chemistry and Forensic Science, University of Technology, Sydney, City Campus, Broadway, Sydney, NSW 2007 (Australia)

    2010-09-01

    Mn{sub 3}O{sub 4}/graphene nanocomposites were synthesized by mixing graphene suspension in ethylene glycol with MnO{sub 2} organosol, followed by subsequent ultrasonication processing and heat treatment. The as-prepared product consists of nanosized Mn{sub 3}O{sub 4} particles homogeneously distributed on graphene nanosheets, which has been confirmed by field emission scanning electron microscopy and transmission electron microscopy analysis. Atomic force microscope analysis further identified the distribution of dense Mn{sub 3}O{sub 4} nanoparticles on graphene nanosheets. When used as electrode materials in supercapacitors, Mn{sub 3}O{sub 4}/graphene nanocomposites exhibited a high specific capacitance of 175 F g{sup -1} in 1 M Na{sub 2}SO{sub 4} electrolyte and 256 F g{sup -1} in 6 M KOH electrolyte, respectively. The enhanced supercapacitance of Mn{sub 3}O{sub 4}/graphene nanocomposites could be ascribed to both electrochemical contributions of Mn{sub 3}O{sub 4} nanoparticles, functional groups attached to graphene nanosheets, and significantly increased specific surface area.

  8. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    2000-01-01

    This fifth volume of the successful series Advances in Atomic Spectroscopy continues to discuss and investigate the area of atomic spectroscopy.It begins with a description of the use of various atomic spectroscopic methods and applications of speciation studies in atomic spectroscopy. The emphasis is on combining atomic spectroscopy with gas and liquid chromatography. In chapter two the authors describe new developments in tunable lasers and the impact they will have on atomic spectroscopy. The traditional methods of detection, such as photography and the photomultiplier, and how they are being replaced by new detectors is discussed in chapter three. The very active area of glow discharge atomic spectrometry is presented in chapter four where, after a brief introduction and historical review, the use of glow discharge lamps for atomic spectroscopy and mass spectrometry are discussed. Included in this discussion is geometry and radiofrequency power. The future of this source in atomic spectroscopy is also dis...

  9. Atomic and molecular manipulation

    CERN Document Server

    Mayne, Andrew J

    2011-01-01

    Work with individual atoms and molecules aims to demonstrate that miniaturized electronic, optical, magnetic, and mechanical devices can operate ultimately even at the level of a single atom or molecule. As such, atomic and molecular manipulation has played an emblematic role in the development of the field of nanoscience. New methods based on the use of the scanning tunnelling microscope (STM) have been developed to characterize and manipulate all the degrees of freedom of individual atoms and molecules with an unprecedented precision. In the meantime, new concepts have emerged to design molecules and substrates having specific optical, mechanical and electronic functions, thus opening the way to the fabrication of real nano-machines. Manipulation of individual atoms and molecules has also opened up completely new areas of research and knowledge, raising fundamental questions of "Optics at the atomic scale", "Mechanics at the atomic scale", Electronics at the atomic scale", "Quantum physics at the atomic sca...

  10. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

    Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    A nanoscale , microfabricated waveguide structure can in - principle be used to trap atoms in well - defined locations and enable strong photon-atom interactions . A neutral - atom platform based on this microfabrication technology will be prealigned , which is especially important for quantum - control applications. At present, there is still no reported demonstration of evanescent - field atom trapping using a microfabricated waveguide structure. We described the capabilities established by our team for future development of the waveguide atom - trapping technology at SNL and report our studies to overcome the technical challenges of loading cold atoms into the waveguide atom traps, efficient and broadband optical coupling to a waveguide, and the waveguide material for high - power optical transmission. From the atomic - physics and the waveguide modeling, w e have shown that a square nano-waveguide can be utilized t o achieve better atomic spin squeezing than using a nanofiber for first time.

  11. Progress in atomic spectroscopy

    International Nuclear Information System (INIS)

    Beyer, H.J.; Kleinpoppen, H.

    1984-01-01

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

  12. Unusual magnetic interactions in compounds with the ThMn12 structure

    DEFF Research Database (Denmark)

    Paixao, J.A.; Langridge, S.; Sørensen, S.Å.

    1997-01-01

    Neutron diffraction experiments have been performed on single crystals of MFe4Al8 where M = Y, Lu, Dy and U. All compounds hare the ThMn12 bet crystal structure with Fe and Al atoms on separate sites. The Fe sublattice order antiferromagnetically above 100 K with a wave vector (epsilon, epsilon 0...

  13. Mixed Zn and O substitution of Co and Mn in ZnO

    CERN Document Server

    Pereira, Lino Miguel da Costa; Decoster, Stefan; Correia, João Guilherme; Amorim, Lígia Marina; da Silva, Manuel Ribeiro; Araújo, João Pedro; Vantomme, André

    2011-01-01

    The physical properties of an impurity atom in a semiconductor are primarily determined by the lattice site it occupies. In general, this occupancy can be correctly predicted based on chemical intuition, but not always. We report on one such exception in the dilute magnetic semiconductors Co- and Mn-doped ZnO, experimentally determining the lattice location of Co and Mn using $\\beta$-emission channeling from the decay of radioactive $^{61}$Co and $^{56}$Mn implanted at the ISOLDE facility at CERN. Surprisingly, in addition to the majority substituting for Zn, we find up to 18% (27%) of the Co (Mn) atoms in O sites, which is virtually unaffected by thermal annealing up to 900 °C. We discuss how this anion site configuration, which had never been considered before for any transition metal in any metal oxide material, may in fact have a low formation energy. This suggests a change in paradigm regarding transition-metal incorporation in ZnO and possibly other oxides and wide-gap semiconductors.

  14. Covalent magnetism, exchange interactions and anisotropy of the high temperature layered antiferromagnet MnB₂.

    Science.gov (United States)

    Khmelevskyi, S; Mohn, P

    2012-01-11

    The investigation of the electronic structure and magnetism for the compound MnB(2) with crystal structure type AlB(2) has been revisited to resolve contradictions between various experimental and theoretical results present in the literature. We find that MnB(2) exhibits an interesting example of a Kübler's covalent magnetism (Williams et al 1981 J. Appl. Phys. 52 2069). The covalent magnetism also appears to be the source of some disagreement between the calculated values of the magnetic moments and those given by neutron diffraction experiments. We show that this shortcoming is due to the atomic sphere approximation applied in earlier calculations. The application of the disordered local moment approach and the calculation of the inter-atomic exchange interactions within the Liechtenstein formalism reveal strong local moment antiferromagnetism with a high Néel temperature predicted from Monte Carlo simulations. A fully relativistic band structure calculation and then the application of the torque method yields a strong in-plane anisotropy of the Mn magnetic moments. The agreement of these results with neutron diffraction studies rules out any possible weak itinerant electron magnetism scenarios as proposed earlier for MnB(2).

  15. Optoelectronic and magnetic properties of Mn-doped indium tin oxide: A first-principles study

    Science.gov (United States)

    Nath Tripathi, Madhvendra; Saeed Bahramy, Mohammad; Shida, Kazuhito; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2012-10-01

    The manganese doped indium tin oxide (ITO) has integrated magnetics, electronics, and optical properties for next generation multifunctional devices. Our first-principles density functional theory (DFT) calculations show that the manganese atom replaces b-site indium atom, located at the second coordination shell of the interstitial oxygen in ITO. It is also found that both anti-ferromagnetic and ferromagnetic behaviors are realizable. The calculated magnetic moment of 3.95μB/Mn as well as the high transmittance of ˜80% for a 150 nm thin film of Mn doped ITO is in good agreement with the experimental data. The inclusion of on-site Coulomb repulsion corrections via DFT + U methods turns out to improve the optical behavior of the system. The optical behaviors of this system reveal its suitability for the magneto-opto-electronic applications.

  16. Atomic Fisher information versus atomic number

    International Nuclear Information System (INIS)

    Nagy, A.; Sen, K.D.

    2006-01-01

    It is shown that the Thomas-Fermi Fisher information is negative. A slightly more sophisticated model proposed by Gaspar provides a qualitatively correct expression for the Fisher information: Gaspar's Fisher information is proportional to the two-third power of the atomic number. Accurate numerical calculations show an almost linear dependence on the atomic number

  17. Characterization of surface-modified LiMn2O4 cathode materials with indium tin oxide (ITO) coatings and their electrochemical performance

    International Nuclear Information System (INIS)

    Kim, Chang-Sam; Kwon, Soon-Ho; Yoon, Jong-Won

    2014-01-01

    Graphical abstract: -- Highlights: • Indium tin oxide (ITO) is used to modify the surface of LiMn 2 O 4 by a sol–gel method. • The surface-modified layer was observed at a scale of several nanometers on LiMn 2 O 4 . • The ITO-coated LiMn 2 O 4 shows better capacity retention at 30 and 55 °C than pristine LiMn 2 O 4 . -- Abstract: Indium tin oxide (ITO) is used to modify the surface of LiMn 2 O 4 by a sol–gel method in an attempt to improve its electrochemical performance at elevated temperatures. The surface-modified LiMn 2 O 4 is characterized via XRD, FE-SEM, TEM, Auger electron spectroscopy (AES) and inductively coupled plasma-atomic emission spectroscopy (ICP-AES). The surface layer modified by substitution with indium was observed at a scale of several nanometers near the surface on LiMn 2 O 4 . The concentration of ITO for electrochemical performance was varied from 0.3 wt% to 0.8 wt%. The 0.5 wt% ITO coated LiMn 2 O 4 showed the best electrochemical performance. This enhancement in electrochemical performance is mainly attributed to the effect of the surface layer modified through ITO, which could suppress Mn dissolution and reduce the charge transfer resistance at the solid electrolyte interface

  18. Investigation of the magnetic structure of KFeCl3, KFeBr3, Rb2MnCl4, and Rb3Mn2Cl7 compounds with magnetic correlations in one and two dimensions

    International Nuclear Information System (INIS)

    Gurewitz, E.

    1976-12-01

    The crystallographic structure of KFeCl 3 and KFeBr 3 consists of (FeCl) - octahedra packed in isolated zigzagging chains. These compounds order antiferromagnetically at Tsub(N) approximately 16 deg K and Tsub(N) approximately 9.5 deg K, respectively. Below Tsub(N) the Fe 2+ magnetic moments within a chain are ferromagnetically coupled, parallel to the chain axis, while the chains are coupled antiferromagnetically. In the temperatures Tsub(N) 3 has magnetic correlations within the chains only, whereas the correlations between the chains are negligible. Moessbauer effect measurements at these temperatures show a distinct hyperfine magnetic splitting, characteristic of relaxation phenomena. Cs 2 MnCl 4 , Rb 2 MnCl 4 and Rb 3 Mn 2 Cl 7 belong to the Asub(n+1)Bsub(n)Xsub(3n+1) family of compounds, with the Dsub(4h)sup(17) space group. These compounds order antiferromagnetically at Tsub(N) approximately 55 deg K for Cs 2 MnCl 4 and Rb 2 MnCl 4 , and Tsub(N) approximately 64.5 deg K for Rb 3 Mn 2 Cl 7 . Below Tsub(N) each Mn 2+ moment is along the c-axis and is coupled antiferromagnetically to the moments of its nearest neighbours (nn). These compounds behave like a two-dimensional antiferromagnet at T >= Tsub(N). Neutron scans of the reciprocal space exhibit rods of reflections along c vectorsup(*). The negligible interactions between next nn sets of MnCl 2 layers, a distance c vector apart, yield both in Rb 2 MnCl 4 and in Rb 3 Mn 2 Cl 7 , two distinctive magnetic structures (polytypes) below Tsub(N). (author)

  19. Influence of intermetallic Fe and Co on crystal structure disorder and magnetic property of Ni50Mn32Al18 Heusler alloy

    International Nuclear Information System (INIS)

    Notonegoro, H. A.; Kurniawan, B.; Manaf, A.; Setiawan, J.; Nanto, D.

    2016-01-01

    This works reports a study on structure and magnetic properties influenced by both Fe and Co on Ni 50 Mn 32 Al 18 Heusler alloy as a candidate of magnetocaloric effect (MCE) materials. The Ni-Fe-Mn-Co-Al sample was prepared by arc melting furnace (AMF) in high purity argon atmosphere. X-ray diffraction investigation and magnetic hysteresis were conducted to characterize the synthesized sample. X-ray diffraction using Cu-Kα pattern shows that both Fe and Co introduce a tungsten type disorder of Ni 50 Mn 32 Al 18 Heusler alloy which partially replace the site position of Ni and Mn respectively. However, in this tungsten type disorder, it is difficult to distinguish the exact position of each constituent atom. Therefore, we believe it may allow any exchange interaction of each electron possessed the atom. Interestingly, it produced a significant increase in the value of the hysteresis magnetic saturation. (paper)

  20. Atomic-fluorescence spectrophotometry

    International Nuclear Information System (INIS)

    Bakhturova, N.F.; Yudelevich, I.G.

    1975-01-01

    Atomic-fluorescence spectrophotometry, a comparatively new method for the analysis of trace quantities, has developed rapidly in the past ten years. Theoretical and experimental studies by many workers have shown that atomic-fluorescence spectrophotometry (AFS) is capable of achieving a better limit than atomic absorption for a large number of elements. The present review examines briefly the principles of atomic-fluorescence spectrophotometry and the types of fluorescent transition. The excitation sources, flame and nonflame atomizers, used in AFS are described. The limits of detection achieved up to the present, using flame and nonflame methods of atomization are given

  1. Control of magnetic properties and band gap by Co/Mn ordering and oxygen distributions of La{sub 2}CoMnO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Fang; Gao, Yu; Chang, Hong, E-mail: changhong@imu.edu.cn; Liu, Yifan; Yun, Yuehou

    2017-08-01

    Highlights: • The stretching vibration of the ordered Co-O-Mn bond is observed in IR-FT curve. • The surface absorbed oxygen transforms to the lattice oxygen is observed at 905 °C. - Abstract: La{sub 2}CoMnO{sub 6} are synthesized at different annealing temperature ranging from 600 °C to 1300 °C, marked as S600, S800, S1000 and S1300. S600 has the R-3c and the rest have the Pnma structure. The DTA curve exhibits two exothermic peaks, at 553 °C for the phase formation and 905 °C for the oxygen redistribution into the lattice. Deduced from xps, S1000 has the highest lattice oxygen. S1300 has one extra xps peak due to the oxygen deficient regions. Even though the xrd refinements are not reliable at telling whether Co/Mn ions are ordered or not, IR-FT, magnetic measurements and energy band gaps indicate that S1000 has the best Co/Mn ordering, and S600 has the worst. A stretching vibration at about 580–595 cm{sup −1} in the IR-FT spectra is attributed to the ordered Co–O–Mn bond. A homogenous atomic distribution in S600, S800 and S1000 leads to one magnetic phase configuration, and the agglomeration of the FM ordered Co/Mn and the AFM disordered regions in S1300 induces the multi magnetic phases. From the aspects of band gap and energy level, S600 is a good candidate for light harvesting.

  2. High Manganese Tolerance and Biooxidation Ability of Serratia marcescens Isolated from Manganese Mine Water in Minas Gerais, Brazil

    Directory of Open Access Journals (Sweden)

    Natália R. Barboza

    2017-10-01

    Full Text Available Manganese is an important metal for the maintenance of several biological functions, but it can be toxic in high concentrations. One of the main forms of human exposure to metals, such as manganese (Mn, is the consumption of solar salt contaminated. Mn-tolerant bacteria could be used to decrease the concentration of this metal from contaminated sites through safer environmental-friendly alternative technology in the future. Therefore, this study was undertaken to isolate and identify Mn resistant bacteria from water samples collected from a Mn mine in the Iron Quadrangle region (Minas Gerais, Brazil. Two bacterial isolates were identified as Serratia marcescens based on morphological, biochemical, 16S rDNA gene sequencing and phylogeny analysis. Maximum resistance of the selected isolates against increasing concentrations of Mn(II, up to 1200 mg L-1 was determined in solid media. A batch assay was developed to analyze and quantify the Mn removal capacities of the isolates. Biological Mn removal capacities of over 55% were detected for both isolates. Whereas that mechanism like biosorption, precipitation and oxidation could be explaining the Mn removal, we seek to give an insight into some of the molecular mechanisms adopted by S. marcescens isolates. For this purpose, the following approaches were adopted: leucoberbelin blue I assay, Mn(II oxidation by cell-free filtrate and electron microscopy and energy-dispersive X-ray spectroscopy analyses. Overall, these results indicate that S. marcescens promotes Mn removal in an indirect mechanism by the formation of Mn oxides precipitates around the cells, which should be further explored for potential biotechnological applications for water recycling both in hydrometallurgical and mineral processing operations.

  3. Surface Reactivity of Li2MnO3: First-Principles and Experimental Study.

    Science.gov (United States)

    Quesne-Turin, Ambroise; Flahaut, Delphine; Croguennec, Laurence; Vallverdu, Germain; Allouche, Joachim; Charles-Blin, Youn; Chotard, Jean-Noël; Ménétrier, Michel; Baraille, Isabelle

    2017-12-20

    This article deals with the surface reactivity of (001)-oriented Li 2 MnO 3 crystals investigated from a multitechnique approach combining material synthesis, X-ray photoemission spectroscopy (XPS), scanning electron microscopy, Auger electron spectroscopy, and first-principles calculations. Li 2 MnO 3 is considered as a model compound suitable to go further in the understanding of the role of tetravalent manganese atoms in the surface reactivity of layered lithium oxides. The knowledge of the surface properties of such materials is essential to understand the mechanisms involved in parasitic phenomena responsible for early aging or poor storage performances of lithium-ion batteries. The surface reactivity was probed through the adsorption of SO 2 gas molecules on large Li 2 MnO 3 crystals to be able to focus the XPS beam on the top of the (001) surface. A chemical mapping and XPS characterization of the material before and after SO 2 adsorption show in particular that the adsorption is homogeneous at the micro- and nanoscale and involves Mn reduction, whereas first-principles calculations on a slab model of the surface allow us to conclude that the most energetically favorable species formed is a sulfate with charge transfer implying reduction of Mn.

  4. Mn-doped Ge self-assembled quantum dots via dewetting of thin films

    Energy Technology Data Exchange (ETDEWEB)

    Aouassa, Mansour, E-mail: mansour.aouassa@yahoo.fr [LMON, Faculté des Sciences de Monastir, Avenue de l’environnement Monastir 5019 (Tunisia); Jadli, Imen [LMON, Faculté des Sciences de Monastir, Avenue de l’environnement Monastir 5019 (Tunisia); Bandyopadhyay, Anup [Department of Mechanical Engineering, Texas A& M University, College Station, TX 77843 (United States); Kim, Sung Kyu [Center for Nanomaterials and Chemical Reactions, Institute for Basic Science (IBS), Yuseong-daero 1689-gil, Yuseong-gu, Daejeon (Korea, Republic of); Department of Materials Science and Engineering, KAIST 291 Daehak-ro, Yuseong-gu, Daejeon (Korea, Republic of); Karaman, Ibrahim [Department of Mechanical Engineering, Texas A& M University, College Station, TX 77843 (United States); Lee, Jeong Yong [Center for Nanomaterials and Chemical Reactions, Institute for Basic Science (IBS), Yuseong-daero 1689-gil, Yuseong-gu, Daejeon (Korea, Republic of); Department of Materials Science and Engineering, KAIST 291 Daehak-ro, Yuseong-gu, Daejeon (Korea, Republic of)

    2017-03-01

    Highlights: • We report the new fabrication approach for producing a self- assembled Mn dpoed Ge quantum dots (QDs) on SiO{sub 2} thin film with a Curie temperature above room temperature. These magnetic QDs are crystalline, monodisperse and have a well-defined shape and a controlled size. The investigation opens new routes for elaboration of self-assembled magnetic nanocrystals - Abstract: In this study, we demonstrate an original elaboration route for producing a Mn-doped Ge self-assembled quantum dots on SiO{sub 2} thin layer for MOS structure. These magnetic quantum dots are elaborated using dewetting phenomenon at solid state by Ultra-High Vacuum (UHV) annealing at high temperature of an amorphous Ge:Mn (Mn: 40%) nanolayer deposed at very low temperature by high-precision Solid Source Molecular Beam Epitaxy on SiO{sub 2} thin film. The size of quantum dots is controlled with nanometer scale precision by varying the nominal thickness of amorphous film initially deposed. The magnetic properties of the quantum-dots layer have been investigated by superconducting quantum interference device (SQUID) magnetometry. Atomic force microscopy (AFM), x-ray energy dispersive spectroscopy (XEDS) and transmission electron microscopy (TEM) were used to examine the nanostructure of these materials. Obtained results indicate that GeMn QDs are crystalline, monodisperse and exhibit a ferromagnetic behavior with a Curie temperature (TC) above room temperature. They could be integrated into spintronic technology.

  5. Shift in optical properties of Mn doped CdS (A DFT+U study)

    Science.gov (United States)

    khan, M. Junaid Iqbal; Kanwal, Zarfishan; Nauman Usmani, M.

    2018-01-01

    Current study is based on PBE-GGA and GGA+U computational approach for calculating optical properties of Mn doped CdS. Cd atom in host CdS lattice (rocksalt structure) are substituted with Mn at various lattice positions and shift in optical properties is observed by increasing supercell size by employing PBE-GGA and Hubbard term. Optical properties vary with changing supercell size and show significant change for GGA+U. Blue shift in absorption spectrum and plots for PDOS, TDOS are in accordance with existing reported work. Moreover strong p-d hybridization is observed due to Mn and S orbital interactions and localization of d-states are scrutinized in vicinity of Fermi level or conduction band minima. GGA+U absorption curve shows redshift and a tremendous change in optical properties is observed due to different bonding. Doping Mn into CdS host lattice illustrates enhancement in Opto-electrical properties which maximizes CdS:Mn system scope in optoelectronic devices.

  6. Magnetoresistance and Curie temperature of GaAs semiconductor doped with Mn ions

    International Nuclear Information System (INIS)

    Yalishev, V.Sh.

    2006-02-01

    Key words: diluted magnetic semiconductors, magnetoresistance, ferromagnetism, ionic implantation, molecular-beam epitaxy, magnetic clusters, Curie temperature. Subjects of the inquiry: Diluted magnetic semiconductor GaAs:Mn. Aim of the inquiry: determination of the possibility of the increase of Curie temperature in diluted magnetic semiconductors based on GaAs doped with Mn magnetic impurity. Method of inquiry: superconducting quantum interference device (SQUID), Hall effect, magnetoresistance, atomic and magnetic force microscopes. The results achieved and their novelty: 1. The effect of the additional doping of Ga 0,965 Mn 0,035 As magnetic epitaxial layers by nonmagnetic impurity of Be on on the Curie temperature was revealed. 2. The exchange interaction energy in the investigated Ga 0,965 Mn 0,035 As materials was determined by the means of the magnetic impurity dispersion model from the temperature dependence of the resistivity measurements. 3. The effect of magnetic clusters dimensions and illumination on the magnetoresistance of GaAs materials containing nano-dimensional magnetic clusters was studied for the first time. Practical value: Calculated energy of the exchange interaction between local electrons of magnetic ions and free holes in Ga 1-x Mn x As magnetic semiconductors permitted to evaluate the theoretical meaning of Curie temperature depending on concentration of free holes and to compare it with experimental data. Sphere of usage: micro- and nano-electronics, solid state physics, physics of semiconductors, magnetic materials physics, spin-polarized current sources. (author)

  7. Strong correlation and ferromagnetism in (Ga,Mn)As and (Ga,Mn)N

    International Nuclear Information System (INIS)

    Filippetti, A.; Spaldin, N.A.; Sanvito, S.

    2005-01-01

    The band energies of the ferromagnetic diluted magnetic semiconductors (Ga,Mn)As and (Ga,Mn)N are calculated using a self-interaction-free approach which describes covalent and strongly correlated electrons without adjustable parameters. Both materials are half-metallic, although the contribution of Mn-derived d states to the bands around the Fermi energy is very different in the two cases. In (Ga,Mn)As the bands are strongly p-d hybridized, with a dominance of As p states. In contrast in (Ga,Mn)N the Fermi energy lies within three flat bands of mainly d character that are occupied by two electrons. Thus the Mn ion in (Ga,Mn)N behaves as a deep trap acceptor, with the hole at 1.39 eV above the GaN valence band top, and is in excellent agreement with the experimental data

  8. Anisotropy barrier reduction in fast-relaxing Mn12 single-molecule magnets

    Science.gov (United States)

    Hill, Stephen; Murugesu, Muralee; Christou, George

    2009-11-01

    An angle-swept high-frequency electron paramagnetic resonance (HFEPR) technique is described that facilitates efficient in situ alignment of single-crystal samples containing low-symmetry magnetic species such as single-molecule magnets (SMMs). This cavity-based technique involves recording HFEPR spectra at fixed frequency and field, while sweeping the applied field orientation. The method is applied to the study of a low-symmetry Jahn-Teller variant of the extensively studied spin S=10 Mn12 SMMs (e.g., Mn12 -acetate). The low-symmetry complex also exhibits SMM behavior, but with a significantly reduced effective barrier to magnetization reversal (Ueff≈43K) and, hence, faster relaxation at low temperature in comparison with the higher-symmetry species. Mn12 complexes that crystallize in lower symmetry structures exhibit a tendency for one or more of the Jahn-Teller axes associated with the MnIII atoms to be abnormally oriented, which is believed to be the cause of the faster relaxation. An extensive multi-high-frequency angle-swept and field-swept electron paramagnetic resonance study of [Mn12O12(O2CCH2But)16(H2O)4]ṡCH2Cl2ṡMeNO2 is presented in order to examine the influence of the abnormally oriented Jahn-Teller axis on the effective barrier to magnetization reversal. The reduction in the axial anisotropy, D , is found to be insufficient to account for the nearly 40% reduction in Ueff . However, the reduced symmetry of the Mn12 core gives rise to a very significant second-order transverse (rhombic) zero-field-splitting anisotropy, E≈D/6 . This, in turn, causes a significant mixing of spin projection states well below the top of the classical anisotropy barrier. Thus, magnetic quantum tunneling is the dominant factor contributing to the effective barrier reduction in fast relaxing Mn12 SMMs.

  9. The high temperature orthorhombic ⇄ hexagonal phase transformation of FeMnP

    Science.gov (United States)

    Chenevier, B.; Soubeyroux, J. L.; Bacmann, M.; Fruchart, D.; Fruchart, R.

    1987-10-01

    The compound FeMnP has the hexagonal Fe 2P structure above 1473K. The metal atoms are disordered. The disorder rate decreases with temperature and at 1413K a transition Hex → Orth. takes place. The low temperature phase is of Co 2P type. A simple transition model is proposed based on the displacement of phosphorus chains along the shortest axis of the structure. The thermal evolution of the orthorhombic cell parameters evidences the strong anisotropy of the bondings.

  10. Characterization of PEEK, PET and PI implanted with Mn ions and sub-sequently annealed

    Czech Academy of Sciences Publication Activity Database

    Macková, Anna; Malinský, Petr; Mikšová, Romana; Pupíková, Hana; Khaibullin, R. I.; Slepička, P.; Gombitová, A.; Kováčik, L.; Švorčík, V.; Matoušek, J.

    2014-01-01

    Roč. 325, APR 15 (2014), s. 89-96 ISSN 0168-583X R&D Projects: GA MŠk(XE) LM2011019; GA ČR GA106/09/0125; GA ČR GBP302/12/G157 Institutional support: RVO:61389005 Keywords : Mn ion implantation * polymers * depth profiles * RBS * TEM * AFM Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.124, year: 2014

  11. Immunogold labels: cell-surface markers in atomic force microscopy

    NARCIS (Netherlands)

    Putman, Constant A.J.; Putman, C.A.J.; de Grooth, B.G.; Hansma, Paul K.; van Hulst, N.F.; Greve, Jan

    1993-01-01

    The feasibility of using immunogold labels as cell-surface markers in atomic force microscopy is shown in this paper. The atomic force microscope (AFM) was used to image the surface of immunogold-labeled human lymphocytes. The lymphocytes were isolated from whole blood and labeled by an indirect

  12. Nano-sized Mn3O4 and β-MnOOH from the decomposition of β-cyclodextrin-Mn: 2. The water-oxidizing activities.

    Science.gov (United States)

    Najafpour, Mohammad Mahdi; Mostafalu, Ramin; Hołyńska, Małgorzata; Ebrahimi, Foad; Kaboudin, Babak

    2015-11-01

    Nano-sized Mn oxides contain Mn3O4, β-MnOOH and Mn2O3 have been prepared by a previously reported method using thermal decomposition of β-cyclodextrin-Mn complexes. In the next step, the water-oxidizing activities of these Mn oxides using cerium(IV) ammonium nitrate as a chemical oxidant are studied. The turnover frequencies for β-MnO(OH) and Mn3O4 are 0.24 and 0.01-0.17 (mmol O2/mol Mns), respectively. Subsequently, water-oxidizing activities of these compounds are compared to the other previously reported Mn oxides. Important factors affecting water oxidation by these Mn oxides are also discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Electronic and transport properties of noncollinear magnetic monatomic Mn chains: Fano resonances in the superlattice of noncollinear magnetic barriers and magnetic anisotropic bands

    International Nuclear Information System (INIS)

    Dai, C.J.; Yan, X.H.; Xiao, Y.; Guo, Y.D.

    2015-01-01

    By means of the density functional theory combined with non-equilibrium Green's function method, ballistic transport properties of one-dimensional noncollinear magnetic monatomic chains were investigated using the single-atomic Mn chains as a model system. Fano resonances are found to exist in the monatomic Mn chains with spin-spiral structure. Furthermore, in the monatomic Mn chains with magnetic soliton lattice, Fano resonances are enhanced and cause the conductance splitting in the transmission spectra. The Fano resonances in the noncollinear magnetic single-atomic Mn chains are arising from the coupling of the localized d-states and the extended states of the quantum channels. By constructing a theoretical model and calculating its conductance, it is found that the phenomena of Fano resonances and the accompanying conductance splitting exist universally in the superlattice of one-dimensional noncollinear magnetic barriers, due to the interference of the incident waves and reflected waves by the interfaces between the neighboring barriers. Moreover, the band structures of the ferromagnetic and spin-spiral monatomic Mn chains exhibit a strong dependence on the spatial arrangement of the magnetic moments of Mn atoms when spin–orbit coupling is considered. - Highlights: • Transport properties of noncollinear magnetic monatomic Mn chains are studied. • Fano resonances are found in the noncollinear magnetic monatomic Mn chains. • Magnetic soliton lattice leads to conductance splitting in the transmission curve. • Fano resonances exist in the superlattice of noncollinear magnetic barriers. • Effect of SOC on the band structure of FM and spin-spiral Mn chains are studied

  14. Comparative studies on magnetic properties of Mn/Fe codoped ZnS nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Hongxia, E-mail: chenhongxia1@sina.com [College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002 (China); Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Chen, Changyuan [College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002 (China)

    2013-03-15

    We studied magnetic properties of Mn and Fe codoped ZnS nanowires (NWs) using the first-principles calculations. Our results indicate that the doped ZnS NWs tend to adopt the ferrimagnetic (FiM) configuration with and without surface dangling bonds. To obtain ferromagnetic (FM) configuration, we considered effects of both defects and anion codoping. We found that S vacancies facilitate FM states; the FM state is lower in energy than the FiM state by as much as 0.219 eV. We further replaced an S atom by a C atom and found that the C atom prefers to substitute the S atom connecting the Mn and Fe atoms. The FM states are lower in energy than the FiM states by 0.361 and 0.641 eV. Such large energy differences imply that room temperature ferromagnetism can be expected in these systems. - Highlights: Black-Right-Pointing-Pointer The doped system favors ferrimagnetic configuration both with and without surface dangling bonds. Black-Right-Pointing-Pointer The doped system with S vacancy favors stable ferromagnetic states at negative charge state. Black-Right-Pointing-Pointer With additional C codoping, the doped system tends to stabilize in a ferromagnetic configuration. Black-Right-Pointing-Pointer Large energy difference indicates that room temperature ferromagnetism could be expected.

  15. Characterization of PEEK, PET and PI implanted with Mn ions and sub-sequently annealed

    Science.gov (United States)

    Mackova, A.; Malinsky, P.; Miksova, R.; Pupikova, H.; Khaibullin, R. I.; Slepicka, P.; Gombitová, A.; Kovacik, L.; Svorcik, V.; Matousek, J.

    2014-04-01

    Polyimide (PI), polyetheretherketone (PEEK) and polyethylene terephthalate (PET) foils were implanted with 80 keV Mn+ ions at room temperature at fluencies of 1.0 × 1015-1.0 × 1016 cm-2. Mn depth profiles determined by RBS were compared to SRIM 2012 and TRIDYN simulations. The processes taking place in implanted polymers under the annealing procedure were followed. The measured projected ranges RP differ slightly from the SRIM and TRIDYN simulation and the depth profiles are significantly broader (up to 2.4 times) than those simulated by SRIM, while TRIDYN simulations were in a reasonable agreement up to the fluence 0.5 × 1016 in PEEK. Oxygen and hydrogen escape from the implanted layer was examined using RBS and ERDA techniques. PET, PEEK and PI polymers exhibit oxygen depletion up to about 40% of its content in virgin polymers. The compositional changes induced by implantation to particular ion fluence are similar for all polymers examined. After annealing no significant changes of Mn depth distribution was observed even the further oxygen and hydrogen desorption from modified layers appeared. The surface morphology of implanted polymers was characterized using AFM. The most significant change in the surface roughness was observed on PEEK. Implanted Mn atoms tend to dissipate in the polymer matrix, but the Mn nanoparticles are too small to be observed on TEM micrographs. The electrical, optical and structural properties of the implanted and sub-sequently annealed polymers were investigated by sheet resistance measurement and UV-Vis spectroscopy. With increasing ion fluence, the sheet resistance decreases and UV-Vis absorbance increases simultaneously with the decline of optical band gap Eg. The most pronounced change in the resistance was found on PEEK. XPS spectroscopy shows that Mn appears as a mixture of Mn oxides. Mn metal component is not present. All results were discussed in comparison with implantation experiment using the various ion species (Ni, Co

  16. Characterization of PEEK, PET and PI implanted with Mn ions and sub-sequently annealed

    International Nuclear Information System (INIS)

    Mackova, A.; Malinsky, P.; Miksova, R.; Pupikova, H.; Khaibullin, R.I.; Slepicka, P.; Gombitová, A.; Kovacik, L.; Svorcik, V.; Matousek, J.

    2014-01-01

    Polyimide (PI), polyetheretherketone (PEEK) and polyethylene terephthalate (PET) foils were implanted with 80 keV Mn + ions at room temperature at fluencies of 1.0 × 10 15 –1.0 × 10 16 cm −2 . Mn depth profiles determined by RBS were compared to SRIM 2012 and TRIDYN simulations. The processes taking place in implanted polymers under the annealing procedure were followed. The measured projected ranges R P differ slightly from the SRIM and TRIDYN simulation and the depth profiles are significantly broader (up to 2.4 times) than those simulated by SRIM, while TRIDYN simulations were in a reasonable agreement up to the fluence 0.5 × 10 16 in PEEK. Oxygen and hydrogen escape from the implanted layer was examined using RBS and ERDA techniques. PET, PEEK and PI polymers exhibit oxygen depletion up to about 40% of its content in virgin polymers. The compositional changes induced by implantation to particular ion fluence are similar for all polymers examined. After annealing no significant changes of Mn depth distribution was observed even the further oxygen and hydrogen desorption from modified layers appeared. The surface morphology of implanted polymers was characterized using AFM. The most significant change in the surface roughness was observed on PEEK. Implanted Mn atoms tend to dissipate in the polymer matrix, but the Mn nanoparticles are too small to be observed on TEM micrographs. The electrical, optical and structural properties of the implanted and sub-sequently annealed polymers were investigated by sheet resistance measurement and UV–Vis spectroscopy. With increasing ion fluence, the sheet resistance decreases and UV–Vis absorbance increases simultaneously with the decline of optical band gap E g . The most pronounced change in the resistance was found on PEEK. XPS spectroscopy shows that Mn appears as a mixture of Mn oxides. Mn metal component is not present. All results were discussed in comparison with implantation experiment using the various ion

  17. Alloying, co-doping, and annealing effects on the magnetic and optical properties of MOCVD-grown Ga1-xMn xN

    International Nuclear Information System (INIS)

    Kane, Matthew H.; Strassburg, Martin; Asghar, Ali; Fenwick, William E.; Senawiratne, Jayantha; Song, Qing; Summers, Christopher J.; Zhang, Z. John; Dietz, Nikolaus; Ferguson, Ian T.

    2006-01-01

    Recent theoretical work for Ga 1-x Mn x N predicts ferromagnetism in this materials system with Curie temperatures above room temperature. Ferromagnetic behavior observed in Ga 1-x Mn x N is still controversial, as there are conflicting experimental reports owing to the disparity in crystalline quality and phase purity of Ga 1-x Mn x N produced by different methods. In this work, metal-organic chemical vapor deposition (MOCVD) has been used to grow high-quality epitaxial films of Ga 1-x Mn x N of varying thickness and manganese doping levels using Cp 2 Mn as the Mn source. Crystalline quality and phase purity were determined by high-resolution X-ray diffraction, indicating that no macroscopic second phases are formed. Atomic force microscopy revealed MOCVD-like step flow growth patterns and a mean surface roughness of 0.378 nm in optimally grown films, which is close to that from the as-grown template layer of 0.330 nm. No change in the growth mechanism and morphology with Mn incorporation is observed. A uniform Mn concentration in the epitaxial layers is confirmed by secondary ion mass spectroscopy. SQUID measurements showed an apparent room temperature ferromagnetic hysteresis with saturation magnetizations of over 2 μ B /Mn at x = 0.008, which decreases with increasing Mn incorporation. Upon high-temperature annealing, numerous changes are observed in these properties, including an increase in surface roughness due to surface decomposition and a large decrease in the magnetic signature. A similar decrease in the magnetic signature is observed upon co-doping with the shallow donor silicon during the growth process. These results demonstrate the critical importance of controlling the Fermi level relative to the Mn 2+/3+ acceptor level in Ga 1-x Mn x N in order to achieve strong ferromagnetism

  18. Characterization of pH dependent Mn(II) oxidation strategies and formation of a bixbyite-like phase by Mesorhizobium australicum T-G1

    Science.gov (United States)

    Bohu, Tsing; Santelli, Cara M; Akob, Denise M.; Neu, Thomas R; Ciobota, Valerian; Rösch, Petra; Popp, Jürgen; Nietzsche, Sándor; Küsel, Kirsten

    2015-01-01

    Despite the ubiquity of Mn oxides in natural environments, there are only a few observations of biological Mn(II) oxidation at pH < 6. The lack of low pH Mn-oxidizing bacteria (MOB) isolates limits our understanding of how pH influences biological Mn(II) oxidation in extreme environments. Here, we report that a novel MOB isolate, Mesorhizobium australicum strain T-G1, isolated from an acidic and metalliferous uranium mining area, can oxidize Mn(II) at both acidic and neutral pH using different enzymatic pathways. X-ray diffraction, Raman spectroscopy, and scanning electron microscopy with energy dispersive X-ray spectroscopy revealed that T-G1 initiated bixbyite-like Mn oxide formation at pH 5.5 which coincided with multi-copper oxidase expression from early exponential phase to late stationary phase. In contrast, reactive oxygen species (ROS), particularly superoxide, appeared to be more important for T-G1 mediated Mn(II) oxidation at neutral pH. ROS was produced in parallel with the occurrence of Mn(II) oxidation at pH 7.2 from early stationary phase. Solid phase Mn oxides did not precipitate, which is consistent with the presence of a high amount of H2O2 and lower activity of catalase in the liquid culture at pH 7.2. Our results show that M. australicum T-G1, an acid tolerant MOB, can initiate Mn(II) oxidation by varying its oxidation mechanisms depending on the pH and may play an important role in low pH manganese biogeochemical cycling.

  19. Characterization of pH dependent Mn(II oxidation strategies and formation of a bixbyite-like phase by Mesorhizobium australicum T-G1

    Directory of Open Access Journals (Sweden)

    Tsing eBohu

    2015-07-01

    Full Text Available Despite the ubiquity of Mn oxides in natural environments, there are only a few observations of biological Mn(II oxidation at pH < 6. The lack of low pH Mn-oxidizing bacteria (MOB isolates limits our understanding of how pH influences biological Mn(II oxidation in extreme environments. Here, we report that a novel MOB isolate, Mesorhizobium australicum strain T-G1, isolated from an acidic and metalliferous uranium mining area, can oxidize Mn(II at both acidic and neutral pH using different enzymatic pathways. X-ray diffraction (XRD, Raman spectroscopy, and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS revealed that T-G1 initiated bixbyite-like Mn oxide formation at pH 5.5 which coincided with multi-copper oxidase (MCO expression from early exponential phase to late stationary phase. In contrast, reactive oxygen species (ROS, particularly superoxide, appeared to be more important for T-G1 mediated Mn(II oxidation at neutral pH. ROS was produced in parallel with the occurrence of Mn(II oxidation at pH 7.2 from early stationary phase. Solid phase Mn oxides did not precipitate, which is consistent with the presence of a high amount of H2O2 and lower activity of catalase in the liquid culture at pH 7.2. Our results show that M. australicum T-G1, an acid tolerant MOB, can initiate Mn(II oxidation by varying its oxidation mechanisms depending on the pH and may play an important role in low pH manganese biogeochemical cycling.

  20. A Single Atom Antenna

    International Nuclear Information System (INIS)

    Trinter, Florian; Williams, Joshua B; Weller, Miriam; Waitz, Markus; Pitzer, Martin; Voigtsberger, Jörg; Schober, Carl; Kastirke, Gregor; Müller, Christian; Goihl, Christoph; Burzynski, Phillip; Wiegandt, Florian; Wallauer, Robert; Kalinin, Anton; Schmidt, Lothar Ph H; Schöffler, Markus S; Jahnke, Till; Dörner, Reinhard; Chiang, Ying-Chih; Gokhberg, Kirill

    2015-01-01

    Here we demonstrate the smallest possible implementation of an antenna-receiver complex which consists of a single (helium) atom acting as the antenna and a second (neon) atom acting as a receiver. (paper)

  1. Atom chips: mesoscopic physics with cold atoms

    International Nuclear Information System (INIS)

    Krueger, P.; Wildermuth, S.; Hofferberth, S.; Haller, E.; GAllego Garcia, D.; Schmiedmayer, J.

    2005-01-01

    Full text: Cold neutral atoms can be controlled and manipulated in microscopic potentials near surfaces of atom chips. These integrated micro-devices combine the known techniques of atom optics with the capabilities of well established micro- and nanofabrication technology. In analogy to electronic microchips and integrated fiber optics, the concept of atom chips is suitable to explore the domain of mesoscopic physics with matter waves. We use current and charge carrying structures to form complex potentials with high spatial resolution only microns from the surface. In particular, atoms can be confined to an essentially one-dimensional motion. In this talk, we will give an overview of our experiments studying the manipulation of both thermal atoms and BECs on atom chips. First experiments in the quasi one-dimensional regime will be presented. These experiments profit from strongly reduced residual disorder potentials caused by imperfections of the chip fabrication with respect to previously published experiments. This is due to our purely lithographic fabrication technique that proves to be advantageous over electroplating. We have used one dimensionally confined BECs as an ultra-sensitive probe to characterize these potentials. These smooth potentials allow us to explore various aspects of the physics of degenerate quantum gases in low dimensions. (author)

  2. Quasi-atoms

    International Nuclear Information System (INIS)

    Armbruster, P.

    1976-01-01

    The concept of a quasi-atom is discussed, and several experiments are described in which molecular or quasi-atomic transitions have been observed. X-ray spectra are shown for these experiments in which heavy ion projectiles were incident on various targets and the resultant combined system behaved as a quasi-atom. This rapidly developing field has already given new insight into atomic collision phenomena. (P.J.S.)

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

    International Nuclear Information System (INIS)

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

    1985-01-01

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

  4. Atomic photoelectron-spectroscopy studies using synchrotron radiation

    International Nuclear Information System (INIS)

    Kobrin, P.H.

    1983-02-01

    Photoelectron spectroscopy combined with tunable synchrotron radiation has been used to study the photoionization process in several atomic systems. The time structure of the synchrotron radiation source at the Stanford Synchrotron Radiation Laboratory (SSRL) was used to record time-of-flight (TOF) photoelectron spectra of gaseous Cd, Hg, Ne, Ar, Ba, and Mn. The use of two TOF analyzers made possible the measurement of photoelectron angular distributions as well as branching ratios and partial cross sections

  5. Atomic absorption analysis of serial titanium alloys

    International Nuclear Information System (INIS)

    Gorlova, M.N.; Feofanova, N.M.; Kornyushkova, Yu.D.

    1977-01-01

    Atom-absorption technique is described, which makes it possible to rapidly and precisely determine the following alloying elements and admixtures in titanium alloys: Al (2.0 - 8.5%); Mo (0.5 - 8%); Cr (0.5 - 12%); Si (0.2 - 0.5%); Mn(0.2 - 2.5%); V(0.5 - 6%); Sn(2.0 - 3.0%); Fe(0.1 - 1.0%); Zr(2.0 - 12.0%). The atom absorption method with flame atomization of the sample provides for best results if the alloy is dissolved in a mixture HCl + HBF 4 in the ratio 2:1. In order to obtain correct results the standard solutions must contain titanium in concentrations corresponding to the weight of the sample being analyzed. Sensitivity of zirconium determination may be increased approximately twofold by adding 10 mg/ml of FeCl 3 into the solution. Being as precise, as the classic analytical methods, the atom absorption technique is about 5 times more efficient

  6. Human factors in atomic power plant

    International Nuclear Information System (INIS)

    Kawano, Ryutaro

    1997-01-01

    To ensure safety should have priority over all other things in atomic power plants. In Chernobyl accident, however, various human factors including the systems for bulb check after inspection and communication, troubles in the interface between hardwares such as warning speakers and instruments, and their operators, those in education and training for operators and those in the general management of the plant have been pointed out. Therefore, the principles and the practical measures from the aspect of human factors in atomic power plants were discussed here. The word, ''human factor'' was given a definition in terms of the direct cause and the intellectual system. An explanatory model for human factors, model SHEL constructed by The Tokyo Electric Power Co., Ltd., Inc. was presented; the four letter mean software(S), hardware(H), environment(E) and liveware(L). In the plants of the company, systemic measures for human error factors are taken now in all steps not only for design, operation and repairing but also the step for safety culture. Further, the level required for the safety against atomic power is higher in the company than those in other fields. Thus, the central principle in atomic power plants is changing from the previous views that technology is paid greater importance to a view regarding human as most importance. (M.N.)

  7. Hyperfine fields at 89Y nuclei in Y(Fesub(1-x)Tsub(x))2 (T=V, Mn, Co, Ni, Al) with low concentrations x

    International Nuclear Information System (INIS)

    Ichinose, Kazuyoshi; Yoshie, Hiroshi; Nagai, Hiroyuki; Tsujimura, Akira; Fujiwara, Katsuyuki.

    1983-01-01

    NMR of 89 Y nuclei in Y(Fesub(1-x)Tsub(x)) 2 (T=V, Mn, Co, Ni, Al) has been observed at 4.2K. Well-resolved satellite structures of Y resonance appear in these compounds. This shows that the Y hyperfine field is mainly due to the magnetic nearest neighbor atoms. The magnetic moment of T atoms is estimated by two methods: (i) the contribution of T atoms to the hyperfine field is proportional to the magnetic moments of Fe and T atoms and (ii) the well known empirical relation between the hyperfine field and the mean magnetic moment of alloys is used. These results are in good agreement with those in dilute T-Fe alloys except for T=Mn. The intensity ratio of satellite peaks is discussed based upon a statistical distribution of Fe and T atoms. (author)

  8. Atomic Energy Control Act

    International Nuclear Information System (INIS)

    1970-01-01

    This act provides for the establishment of the Atomic Energy Control Board. The board is responsible for the control and supervision of the development, application and use of atomic energy. The board is also considered necessary to enable Canada to participate effectively in measures of international control of atomic energy

  9. Atomic Spectra Database (ASD)

    Science.gov (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  10. Characterization of nanostructures of ZnO and ZnMnO films deposited by successive ionic layer adsorption and reaction method

    International Nuclear Information System (INIS)

    Jimenez-Garcia, F.N.; Espinosa-Arbelaez, D.G.; Vargas-Hernandez, C.; Real, A. del; Rodriguez-Garcia, M.E.

    2011-01-01

    ZnO and ZnMnO thin films were obtained by the successive ionic layer adsorption and reaction (SILAR) method. All thin films were deposited on glass microscope slide. A precursor solution of 0.1 M of ZnCl 2 complexed with ammonium hydroxide and water close to boiling point (92 deg. C) as a second solution was used for the ZnO films. An uncomplexed bath comprised of 0.1 M ZnCl 2 , 0.1 M MnCl 2, and a second solution of 0.1 ml of NH 4 OH with water close to boiling point was used for the ZnMnO films. The film samples were deposited by the SILAR method and annealed at 200 deg. C for 15 min. These samples were characterized using X-Ray Diffraction (XRD), Scanning Electron Microscopy with Energy Dispersive Spectroscopy (EDS), and Atomic Force Microscope. Atomic absorption was used to determine quantitatively the amount of Mn incorporated into the films. According to the XRD patterns these films were polycrystalline with wurtzite hexagonal structure. The morphology of the ZnO films constituted by rice-like and flower-like structures changed significantly to nanosheet structures with the Mn incorporation. The Mn inclusion in a ZnO structure was less than 4% according to the results from EDS, XRD, and atomic absorption.

  11. Characterization of nanostructures of ZnO and ZnMnO films deposited by successive ionic layer adsorption and reaction method

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez-Garcia, F.N. [Departamento de Fisica y Matematicas, Universidad Autonoma de Manizales, Antigua Estacion del Ferrocarril, Manizales, Caldas (Colombia); Departamento de Fisica y Quimica, Universidad Nacional de Colombia, Sede Manizales, Campus la Nubia, Manizales, Caldas (Colombia); Espinosa-Arbelaez, D.G. [Departamento de Nanotecnologia, Centro de Fisica Aplicada y Tecnologia Avanzada, Universidad Nacional Autonoma de Mexico, Blv. Juriquilla 3001, Juriquilla, Queretaro, C.P. 76230 (Mexico); Posgrado en Ciencia e Ingenieria Materiales, Instituto de Investigacion en Materiales, Universidad Nacional Autonoma de Mexico, Mexico DF (Mexico); Vargas-Hernandez, C. [Departamento de Fisica y Quimica, Universidad Nacional de Colombia, Sede Manizales, Campus la Nubia, Manizales, Caldas (Colombia); Real, A. del [Departamento de Nanotecnologia, Centro de Fisica Aplicada y Tecnologia Avanzada, Universidad Nacional Autonoma de Mexico, Blv. Juriquilla 3001, Juriquilla, Queretaro, C.P. 76230 (Mexico); Rodriguez-Garcia, M.E., E-mail: marioga@fata.unam.mx [Departamento de Nanotecnologia, Centro de Fisica Aplicada y Tecnologia Avanzada, Universidad Nacional Autonoma de Mexico, Blv. Juriquilla 3001, Juriquilla, Queretaro, C.P. 76230 (Mexico)

    2011-09-01

    ZnO and ZnMnO thin films were obtained by the successive ionic layer adsorption and reaction (SILAR) method. All thin films were deposited on glass microscope slide. A precursor solution of 0.1 M of ZnCl{sub 2} complexed with ammonium hydroxide and water close to boiling point (92 deg. C) as a second solution was used for the ZnO films. An uncomplexed bath comprised of 0.1 M ZnCl{sub 2}, 0.1 M MnCl{sub 2,} and a second solution of 0.1 ml of NH{sub 4}OH with water close to boiling point was used for the ZnMnO films. The film samples were deposited by the SILAR method and annealed at 200 deg. C for 15 min. These samples were characterized using X-Ray Diffraction (XRD), Scanning Electron Microscopy with Energy Dispersive Spectroscopy (EDS), and Atomic Force Microscope. Atomic absorption was used to determine quantitatively the amount of Mn incorporated into the films. According to the XRD patterns these films were polycrystalline with wurtzite hexagonal structure. The morphology of the ZnO films constituted by rice-like and flower-like structures changed significantly to nanosheet structures with the Mn incorporation. The Mn inclusion in a ZnO structure was less than 4% according to the results from EDS, XRD, and atomic absorption.

  12. Synthesis of Li-Mn-O mesocrystals with controlled crystal phases through topotactic transformation of MnCO3

    Science.gov (United States)

    Dang, Feng; Hoshino, Tatsuhiko; Oaki, Yuya; Hosono, Eiji; Zhou, Haoshen; Imai, Hiroaki

    2013-02-01

    Mesocrystals of Li-Mn-O compounds, such as LiMn2O4, Li2MnO3, and LiMnO2-Li2MnO3, consisting of oriented nanoscale units were selectively produced under hydrothermal conditions from biomimetically prepared MnCO3 mesocrystals. Topotactic transformation through the intermediate phase of Mn5O8 inheriting a hierarchical structure of the MnCO3 precursor was essential for the formation of the mesocrystal compounds. The crystal phases were successfully controlled by varying the conditions for the hydrothermal reactions. The Li-Mn-O mesocrystals have considerable potential as cathodes of Li-ion batteries.Mesocrystals of Li-Mn-O compounds, such as LiMn2O4, Li2MnO3, and LiMnO2-Li2MnO3, consisting of oriented nanoscale units were selectively produced under hydrothermal conditions from biomimetically prepared MnCO3 mesocrystals. Topotactic transformation through the intermediate phase of Mn5O8 inheriting a hierarchical structure of the MnCO3 precursor was essential for the formation of the mesocrystal compounds. The crystal phases were successfully controlled by varying the conditions for the hydrothermal reactions. The Li-Mn-O mesocrystals have considerable potential as cathodes of Li-ion batteries. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr33767g

  13. A novel recipe to improve the magnetic properties of Mn doped CeO{sub 2} as a room temperature ferromagnetic diluted metal oxide

    Energy Technology Data Exchange (ETDEWEB)

    Al-Agel, Faisal A., E-mail: fagel2@yahoo.com [King Abdulaziz University, Faculty of Science, Department of Physics, Jeddah (Saudi Arabia); Al-Arfaj, Esam [Umm Alqura University, Department of Physics, Makkah (Saudi Arabia); Al-Ghamdi, Ahmed A. [King Abdulaziz University, Faculty of Science, Department of Physics, Jeddah (Saudi Arabia); Losovyj, Yaroslav [Indiana University, Department of Chemistry, Bloomington, IN 47405 (United States); Bronstein, Lyudmila M. [King Abdulaziz University, Faculty of Science, Department of Physics, Jeddah (Saudi Arabia); Indiana University, Department of Chemistry, Bloomington, IN 47405 (United States); Mahmoud, Waleed E. [King Abdulaziz University, Faculty of Science, Department of Physics, Jeddah (Saudi Arabia); Suez Canal University, Faculty of Science, Department of Physics, Ismailia (Egypt)

    2014-06-01

    Mn doped ceria nanocrystals have been prepared using hexamethylene triperoxide diamine assisted solvothermal technique for the first time. The impact of this novel recipe on the structure, magnetic and spectroscopic behaviors was discussed. The doped oxides were studied using X-ray powder diffraction (XRD), transmission electron microscopy, X-ray photoelectron spectroscopy (XPS), and magnetic measurements. The XRD analysis revealed that all the powders can be indexed to the pure cubic ceria, revealing complete solubility of Mn atoms in the ceria crystal structure with an interstitial substitution of Mn in the Ce sites. At the percolation concentration x=0.08 (Mn{sub 0.08}Ce{sub 0.92}O{sub 2}), the Mn doped cerium oxide displays a very high saturation magnetization of 4.48 emu/g and coercivity of 175.5 Oe. The enhanced magnetic properties are attributed to the formation of the complex between the Mn ion and an oxygen vacancy which is confirmed by the XPS analysis. According to the obtained results, one can say that this novel synthetic recipe increased the solubility of Mn ions into the CeO{sub 2} crystal structure and improved the magnetization by more than 37 times compared to the Mn doped CeO{sub 2} prepared by conventional methods. - Highlights: • Mn doped ceria was prepared by HMTD assisted solvothermal technique. • Complete solubility of Mn atoms in the ceria structure was achieved up to 10 at%. •