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Sample records for atomic number electron

  1. Effective atomic number, electron density and kerma of gamma ...

    Indian Academy of Sciences (India)

    Abstract. An attempt has been made to estimate the effective atomic number, electron density. (0.001 to 105 MeV) and kerma (0.001 to 20 MeV) of gamma radiation for a wide range of oxides of lanthanides using mass attenuation coefficient from WinXCom and mass energy absorption coef- ficient from Hubbell and Seltzer.

  2. Effective atomic numbers and electron density of dosimetric material

    Directory of Open Access Journals (Sweden)

    Kaginelli S

    2009-01-01

    Full Text Available A novel method for determination of mass attenuation coefficient of x-rays employing NaI (Tl detector system and radioactive sources is described.in this paper. A rigid geometry arrangement and gating of the spectrometer at FWHM position and selection of absorber foils are all done following detailed investigation, to minimize the effect of small angle scattering and multiple scattering on the mass attenuation coefficient, m/r, value. Firstly, for standardization purposes the mass attenuation coefficients of elemental foils such as Aluminum, Copper, Molybdenum, Tantalum and Lead are measured and then, this method is utilized for dosimetric interested material (sulfates. The experimental mass attenuation coefficient values are compared with the theoretical values to find good agreement between the theory and experiment within one to two per cent. The effective atomic numbers of the biological substitute material are calculated by sum rule and from the graph. The electron density of dosimetric material is calculated using the effective atomic number. The study has discussed in detail the attenuation coefficient, effective atomic number and electron density of dosimetric material/biological substitutes.

  3. Studies on effective atomic number, electron density and kerma for some fatty acids and carbohydrates

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Gerward, Leif

    2008-01-01

    The effective atomic number, Z(eff), the effective electron density, N-el, and kerma have been calculated for some fatty acids and carbohydrates for photon interaction in the extended energy range from 1 keV to 100 GeV using an accurate database of photon-interaction cross sections and the WinXCo...

  4. Determination of molecular, atomic, electronic cross-sections and effective atomic number of some boron compounds and TSW

    Energy Technology Data Exchange (ETDEWEB)

    Icelli, Orhan [Department of physics Education, Faculty of Education Erzincan University, 24030 Erzincan (Turkey)], E-mail: orhanicelli@gmail.com; Erzeneoglu, Salih [Department of physics, Faculty of Sciences, Atatuerk University, Erzurum (Turkey); Boncukcuoglu, Recep [Department of Environmental Engineering, Faculty of Engineering, Atatuerk University, Erzurum (Turkey)

    2008-07-15

    The transmission of gamma-rays of some boron compounds (H{sub 3}BO{sub 3}, Na{sub 2}B{sub 4}O{sub 7}) and the trommel sieve waste (TSW) have been measured by using an extremely narrow-collimated-beam transmission method in the energy range 15.74-40.93 keV. Molecular, atomic and electronic cross-sections and effective atomic numbers have been determinated on the basis of mixture rule and compared with the results obtained from theory.

  5. A simple image based method for obtaining electron density and atomic number in dual energy CT

    Science.gov (United States)

    Szczykutowicz, Timothy P.; Qi, Zhihua; Chen, Guang-Hong

    2011-03-01

    The extraction of electron density and atomic number information in computed tomography is possible when image values can be sampled using two different effective energies. The foundation for this extraction lies in the ability to express the linear attenuation coefficient using two basis functions that are dependent on electron density and atomic number over the diagnostic energy range used in CT. Material basis functions separate images into clinically familiar quantities such as 'bone' images and 'soft tissue' images. Physically, all basis function choices represent the expression of the linear attenuation coefficient in terms of a photoelectric and a Compton scattering term. The purpose of this work is to develop a simple dual energy decomposition method that requires no a priori knowledge about the energy characteristics of the imaging system. It is shown that the weighted sum of two basis images yields an electron density image where the weights for each basis image are the electron density of that basis image's basis material. Using the electron density image, effective atomic number information can also be obtained. These methods are performed solely in the image domain and require no spectrum or detector energy response information as required by some other dual energy decomposition methods.

  6. Effective atomic numbers, electron densities and kinetic energy released in matter of vitamins for photon interaction

    Science.gov (United States)

    Shantappa, A.; Hanagodimath, S. M.

    2014-01-01

    Effective atomic numbers, electron densities of some vitamins (Retinol, Riboflavin, Niacin, Biotin, Folic acid, Cobalamin, Phylloquinone and Flavonoids) composed of C, H, O, N, Co, P and S have been calculated for total and partial photon interactions by the direct method for energy range 1 keV-100 GeV by using WinXCOM and kinetic energy released in matter (Kerma) relative to air is calculated in energy range of 1 keV-20 MeV. Change in effective atomic number and electron density with energy is calculated for all photon interactions. Variation of photon mass attenuation coefficients with energy are shown graphically only for total photon interaction. It is observed that change in mass attenuation coefficient with composition of different chemicals is very large below 100 keV and moderate between 100 keV and 10 MeV and negligible above 10 MeV. Behaviour of vitamins is almost indistinguishable except biotin and cobalamin because of large range of atomic numbers from 1(H) to 16 (S) and 1(H) to 27(Co) respectively. K a value shows a peak due to the photoelectric effect around K-absorption edge of high- Z constituent of compound for biotin and cobalamin.

  7. Determination of effective atomic numbers, effective electrons numbers, total atomic cross-sections and buildup factor of some compounds for different radiation sources

    Science.gov (United States)

    Levet, A.; Özdemir, Y.

    2017-01-01

    The photon interaction parameters such as mass attenuation coefficient, effective atomic number, effective electron density, buildup factor have been measured for Fe(NO3)3, V4O2, NaCO3·H2O, C6H5FeO7·H2O and CuCI compounds using 137Ba, 157Gd and 241Am γ-rays sources in stable geometry. The mass attenuation coefficients have been determined experimentally via Energy Dispersive X-ray Fluorescence Spectroscopy (EDXRF) system and theoretically by using WinXCom computer program. Then, effective atomic numbers, Zeff, and electron densities, Neff, have been calculated by using the mass attenuation coefficients. The obtained values of effective atomic numbers have been compared with the ones calculated according to a different approach proposed by Hine and the calculated ones from theory. Also, photon buildup factors were obtained by changing collimator diameters in the different photon energies. We observed that the buildup factor increased as the collimator diameter increased for all sources used.

  8. Iodine vapor staining for atomic number contrast in backscattered electron and X-ray imaging.

    Science.gov (United States)

    Boyde, Alan; Mccorkell, Fergus A; Taylor, Graham K; Bomphrey, Richard J; Doube, Michael

    2014-12-01

    Iodine imparts strong contrast to objects imaged with electrons and X-rays due to its high atomic number (53), and is widely used in liquid form as a microscopic stain and clinical contrast agent. We have developed a simple technique which exploits elemental iodine's sublimation-deposition state-change equilibrium to vapor stain specimens with iodine gas. Specimens are enclosed in a gas-tight container along with a small mass of solid I2 . The bottle is left at ambient laboratory conditions while staining proceeds until empirically determined completion (typically days to weeks). We demonstrate the utility of iodine vapor staining by applying it to resin-embedded tissue blocks and whole locusts and imaging them with backscattered electron scanning electron microscopy (BSE SEM) or X-ray microtomography (XMT). Contrast is comparable to that achieved with liquid staining but without the consequent tissue shrinkage, stain pooling, or uneven coverage artefacts associated with immersing the specimen in iodine solutions. Unmineralized tissue histology can be read in BSE SEM images with good discrimination between tissue components. Organs within the locust head are readily distinguished in XMT images with particularly useful contrast in the chitin exoskeleton, muscle and nerves. Here, we have used iodine vapor staining for two imaging modalities in frequent use in our laboratories and on the specimen types with which we work. It is likely to be equally convenient for a wide range of specimens, and for other modalities which generate contrast from electron- and photon-sample interactions, such as transmission electron microscopy and light microscopy. © 2014 The Authors. Microscopy Research Technique published by Wiley Periodocals, Inc.

  9. A study of effective atomic numbers and electron densities of some vitamins for electron, H, He and C ion interactions

    Science.gov (United States)

    Büyükyıldız, M.

    2017-09-01

    The radiological properties of some vitamins such as Retinol, Beta-carotene, Riboflavin, Niacin, Niacinamide, Pantothenic acid, Pyridoxine, Pyridoxamine, Pyridoxal, Biotin, Folic acid, Ascorbic acid, Cholecalciferol, Alpha-tocopherol, Gamma-tocopherol, Phylloquinone have been investigated with respect to total electron interaction and some heavy charged particle interaction as means of effective atomic numbers (Z_{eff}) and electron densities (N_{eff}) for the first time. Calculations were performed for total electron interaction and heavy ions such as H, He and C ion interactions in the energy region 10keV-10MeV by using a logarithmic interpolation method. Variations in Z_{eff}'s and N_{eff}'s of given vitamins have been studied according to the energy of electron or heavy charged particles, and significant variations have been observed for all types of interaction in the given energy region. The maximum values of Z_{eff} have been found in the different energy regions for different interactions remarkably and variations in N_{eff} seem approximately to be the same with variation in Z_{eff} for the given vitamins as expected. Z_{eff} values of some vitamins were plotted together and compared with each other for electron, H, He and C interactions and the ratios of Z_{eff}/ have been changed in the range of 0.25-0.36, 0.20-0.36, 0.22-0.35 and 0.20-0.35 for electron, H, He and C interactions, respectively.

  10. Determination of effective atomic number and electron density of heavy metal oxide glasses

    Science.gov (United States)

    Ali, A. M.; El-Khayatt, A. M.; Akkurt, I.

    2016-03-01

    The effective atomic number (Zeff) and effective electron density (Neff) of eight heavy metal oxide (HMO) glasses have been determined using the Monte Carlo simulation code MCNP for the energy range of 10 keV-10 MeV. The interpolation method was employed to extract Zeff and Neff values from the simulation and that calculated with the help of XCOM program. Comparisons are also made with predictions from the Auto-Zeff software in the same energy region. Wherever possible, the simulated values of Zeff and Neff are compared with experimental data. In general, a very good agreement was noticed. It was found that the Zeff and Neff vary with photon energy and do not have extended intermediate regions where Compton scattering is truly dominating; only dips slightly above ∼1.5 MeV were recorded. Zeff and Neff are found to increase with PbO and Bi2O3 contents. It was found that the Zeff value rather than the Neff value is a better indicator for PbO and/or Bi2O3 contents.

  11. High Atom Number in Microsized Atom Traps

    Science.gov (United States)

    2015-12-14

    Final Performance Report on ONR Grant N00014-12-1-0608 High atom number in microsized atom traps for the period 15 May 2012 through 14 September...TYPE Final Technical Report 3. DATES COVERED (From - To) 05/15/2012-09/14/2012 4. TITLE AND SUBTITLE High atom number in microsized atom traps...forces for implementing a small-footprint, large-number atom -chip instrument. Bichromatic forces rely on absorption and stimulated emission to produce

  12. Atomicity in Electronic Commerce,

    Science.gov (United States)

    1996-01-01

    Atomicity in Electronic Commerce J. D. Tygar January 1996 CMU-CS-96-112 School of Computer Science Carnegie Mellon University Pittsburgh, PA 15213...other research sponsor. Keywords: electronic commerce , atomicity, NetBill, IBIP, cryptography, transaction pro- cessing, ACID, franking, electronic ...goods over networks. Electronic commerce has inspired a large variety of work. Unfortunately, much of that work ignores traditional transaction

  13. On the atomic-number similarity of the binding energies of electrons in filled shells of elements of the periodic table

    Energy Technology Data Exchange (ETDEWEB)

    Karpov, V. Ya. [Bruk Institute of Electronic Control Machines (Russian Federation); Shpatakovskaya, G. V., E-mail: shpagalya@yandex.ru [Russian Academy of Sciences, Keldysh Institute of Applied Mathematics (Russian Federation)

    2017-03-15

    An expression for the binding energies of electrons in the ground state of an atom is derived on the basis of the Bohr–Sommerfeld quantization rule within the Thomas–Fermi model. The validity of this relation for all elements from neon to uranium is tested within a more perfect quantum-mechanical model with and without the inclusion of relativistic effects, as well as with experimental binding energies. As a result, the ordering of electronic levels in filled atomic shells is established, manifested in an approximate atomic-number similarity. It is proposed to use this scaling property to analytically estimate the binding energies of electrons in an arbitrary atom.

  14. Study of effective atomic numbers and electron densities, kerma of alcohols, phantom and human organs, and tissues substitutes

    OpenAIRE

    Singh Vishwanath P.; Badiger Nagappa M.

    2013-01-01

    Effective atomic numbers (ZPIeff) and electron densities of eighteen alcohols such as wood alcohol, CH3OH; grain alcohol, C2H5OH; rubbing alcohol, C3H7OH; butanol, C4H9OH; amyl alcohol, C5H11OH; cetyl alcohol, C16H33OH; ethylene glycol, C2H4(OH)2; glycerin, C3H5(OH)3; PVA, C2H4O; erythritol, C4H6(OH)4; xylitol, C5H7(OH)5; sorbitol, C6H8(OH)6; volemitol, C7H9(OH)7; allyl alcohol, C3H5OH; geraniol, C10H17OH; propargyl alcohol, C3H3OH; inositol, C6H6(OH)6, and menthol, C10H19OH have been c...

  15. Quantum Electronics for Atomic Physics

    CERN Document Server

    Nagourney, Warren

    2010-01-01

    Quantum Electronics for Atomic Physics provides a course in quantum electronics for researchers in atomic physics. The book covers the usual topics, such as Gaussian beams, cavities, lasers, nonlinear optics and modulation techniques, but also includes a number of areas not usually found in a textbook on quantum electronics. It includes such practical matters as the enhancement of nonlinear processes in a build-up cavity, impedance matching into a cavity, laser frequencystabilization (including servomechanism theory), astigmatism in ring cavities, and atomic/molecular spectroscopic techniques

  16. Effective atomic numbers, electron densities, and tissue equivalence of some gases and mixtures for dosimetry of radiation detectors

    Directory of Open Access Journals (Sweden)

    Singh Vishwanath P.

    2012-01-01

    Full Text Available Total mass attenuation coefficients, µm, effective atomic number, Zeff, and effective electron density, Neff, of different gases - carbon dioxide, methane, acetylene, propane, butane, and pentane used in radiation detectors, have been calculated for the photon energy of 1 keV to 100 GeV. Each gas has constant Zeff values between 0.10 to 10 MeV photon energies; however, these values are way far away from ICRU tissue. Carbon dioxide gas shows the closest tissue equivalence in the entire photon energy spectrum. Relative tissue equivalences of the mixtures of gases with respect to ICRU tissue are in the range of 0.998-1.041 for air, argon (4.5% + methane (95.5%, argon (0.5% + carbon dioxide (99.5%, and nitrogen (5% + methane (7% + carbon dioxide (88%. The gas composition of xenon (0.5% + carbon dioxide (99.5% shows 1.605 times higher tissue equivalence compared to the ICRU tissue. The investigated photon interaction parameters are useful for exposure and energy absorption buildup factors calculation and design, and fabrication of gaseous detectors for ambient radiation measurement by the Geiger-Muller detector, ionization chambers and proportional counters.

  17. Determination of total mass attenuation coefficients, effective atomic numbers and electron densities for different shielding materials used in radiation protection

    Energy Technology Data Exchange (ETDEWEB)

    Almeida J, A. T. [FUNDACENTRO, Centro Regional de Minas Gerais, Brazilian Institute for Safety and Health at Work, Belo Horizonte, 30180-100 Minas Gerais (Brazil); Nogueira, M. S. [Center of Development of Nuclear Technology / CNEN, Av. Pte. Antonio Carlos 6627, 31270-901 Belo Horizonte, Minas Gerais (Brazil); Santos, M. A. P., E-mail: mnogue@cdtn.br [Regional Center for Nuclear Science / CNEN, 50.740-540 Recife, Pernambuco (Brazil)

    2015-10-15

    Full text: In this paper, the interaction of X-rays with some shielding materials has been studied for materials containing different amounts of barite and aggregates. The total mass attenuation coefficient (μ{sub t}) for three shielding materials has been calculated by using WinXCOM program in the energy range from RQR qualities (RQR-4, RQR-6, RQR-9, and RQR-10). They were: cream barite (density 2.99 g/cm{sup 3} collected in the State of Sao Paulo), purple barite (density 2.95 g/cm{sup 3} collected in the State of Bahia) and white barite (density 3.10 g/cm{sup 3} collected in the State of Paraiba). The chemical analysis was carried out by an X-ray fluorescence spectrometer model EDX-720, through dispersive energy. The six elements of the higher concentration found in the sample and analyzed by Spectrophotometry of Energy Dispersive X-ray for the samples were Ba(60.9% - white barite), Ca(17,92% - cream barite), Ce(3,60% - white barite), Fe(17,16% - purple barite), S(12,11% - white barite) and Si(29,61% - purple barite). Also, the effective atomic number (Z{sub eff}) and the effective electron density (N{sub eff}) were calculated using the values of the total mass attenuation coefficient. The dependence of these parameters on the incident photon energy and the chemical composition has been examined. (Author)

  18. On the effective atomic number and electron density: A comprehensive set of formulas for all types of materials and energies above 1 keV

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Thind, K.S.

    2008-01-01

    A comprehensive and consistent set of formulas is given for calculating the effective atomic number and electron density for all types of materials and for all photon energies greater than 1 keV. The are derived from first principles using photon interaction cross sections of the constituent atoms....... The theory is illustrated by calculations and experiments for molecules of medical and biological interest, glasses for radiation shielding, alloys, minerals and liquids....

  19. The Mass Attenuation Coefficients, Electronic, Atomic, and Molecular Cross Sections, Effective Atomic Numbers, and Electron Densities for Compounds of Some Biomedically Important Elements at 59.5 keV

    Directory of Open Access Journals (Sweden)

    Burcu Akça

    2014-01-01

    Full Text Available The mass attenuation coefficients for compounds of biomedically important some elements (Na, Mg, Al, Ca, and Fe have been measured by using an extremely narrow collimated-beam transmission method in the energy 59.5 keV. Total electronic, atomic, and molecular cross sections, effective atomic numbers, and electron densities have been obtained by using these results. Gamma-rays of 241Am passed through compounds have been detected by a high-resolution Si(Li detector and by using energy dispersive X-ray fluorescence spectrometer (EDXRF. Obtained results have been compared with theoretically calculated values of WinXCom and FFAST. The relative difference between the experimental and theoretical values are −9.4% to +11.9% with WinXCom and −11.8% to +11.7% FFAST. Results have been presented and discussed in this paper.

  20. Study of effective atomic numbers and electron densities, kerma of alcohols, phantom and human organs, and tissues substitutes

    Directory of Open Access Journals (Sweden)

    Singh Vishwanath P.

    2013-01-01

    Full Text Available Effective atomic numbers (ZPIeff and electron densities of eighteen alcohols such as wood alcohol, CH3OH; grain alcohol, C2H5OH; rubbing alcohol, C3H7OH; butanol, C4H9OH; amyl alcohol, C5H11OH; cetyl alcohol, C16H33OH; ethylene glycol, C2H4(OH2; glycerin, C3H5(OH3; PVA, C2H4O; erythritol, C4H6(OH4; xylitol, C5H7(OH5; sorbitol, C6H8(OH6; volemitol, C7H9(OH7; allyl alcohol, C3H5OH; geraniol, C10H17OH; propargyl alcohol, C3H3OH; inositol, C6H6(OH6, and menthol, C10H19OH have been calculated in the photon energy region of 1 keV-100 GeV. The estimated values have been compared with experimental values wherever possible. The comparison of ZPIeff of the alcohols with water phantom and PMMA phantom indicate that the ethylene glycol, glycerin, and PVA are substitute for PMMA phantom and PVA is substitute of water phantom. ZPIeff of alcohols have also been compared with human organs and tissues. Ethylene glycol, glycerin and PVA, allyl alcohol, and wood alcohols are found tissue substitutes for most of human organs. Kerma which is the product of the energy fluence and mass energy-absorption coefficient, have been calculated in the energy region from 1 keV to 20 MeV for the alcohols. The results show the kerma is more or less independent of energy above 100 keV.

  1. Technical Note: exploring the limit for the conversion of energy-subtracted CT number to electron density for high-atomic-number materials.

    Science.gov (United States)

    Saito, Masatoshi; Tsukihara, Masayoshi

    2014-07-01

    For accurate tissue inhomogeneity correction in radiotherapy treatment planning, the authors had previously proposed a novel conversion of the energy-subtracted CT number to an electron density (ΔHU-ρe conversion), which provides a single linear relationship between ΔHU and ρe over a wide ρe range. The purpose of this study is to address the limitations of the conversion method with respect to atomic number (Z) by elucidating the role of partial photon interactions in the ΔHU-ρe conversion process. The authors performed numerical analyses of the ΔHU-ρe conversion for 105 human body tissues, as listed in ICRU Report 46, and elementary substances with Z = 1-40. Total and partial attenuation coefficients for these materials were calculated using the XCOM photon cross section database. The effective x-ray energies used to calculate the attenuation were chosen to imitate a dual-source CT scanner operated at 80-140 kV/Sn under well-calibrated and poorly calibrated conditions. The accuracy of the resultant calibrated electron density,[Formula: see text], for the ICRU-46 body tissues fully satisfied the IPEM-81 tolerance levels in radiotherapy treatment planning. If a criterion of [Formula: see text]ρe - 1 is assumed to be within ± 2%, the predicted upper limit of Z applicable for the ΔHU-ρe conversion under the well-calibrated condition is Z = 27. In the case of the poorly calibrated condition, the upper limit of Z is approximately 16. The deviation from the ΔHU-ρe linearity for higher Z substances is mainly caused by the anomalous variation in the photoelectric-absorption component. Compensation among the three partial components of the photon interactions provides for sufficient linearity of the ΔHU-ρe conversion to be applicable for most human tissues even for poorly conditioned scans in which there exists a large variation of effective x-ray energies owing to beam-hardening effects arising from the mismatch between the sizes of the object and the

  2. Studies on effective atomic numbers for photon energy absorption and electron density of some narcotic drugs in the energy range 1 keV-20 MeV

    Science.gov (United States)

    Gounhalli, Shivraj G.; Shantappa, Anil; Hanagodimath, S. M.

    2013-04-01

    Effective atomic numbers for photon energy absorption ZPEA,eff, photon interaction ZPI,eff and for electron density Nel, have been calculated by a direct method in the photon-energy region from 1 keV to 20 MeV for narcotic drugs, such as Heroin (H), Cocaine (CO), Caffeine (CA), Tetrahydrocannabinol (THC), Cannabinol (CBD), Tetrahydrocannabivarin (THCV). The ZPEA,eff, ZPI,eff and Nel values have been found to change with energy and composition of the narcotic drugs. The energy dependence ZPEA,eff, ZPI,eff and Nel is shown graphically. The maximum difference between the values of ZPEA,eff, and ZPI,eff occurs at 30 keV and the significant difference of 2 to 33% for the energy region 5-100 keV for all drugs. The reason for these differences is discussed.

  3. Effective atomic numbers and electron densities of bacteriorhodopsin and its comprising amino acids in the energy range 1 keV–100 GeV

    Energy Technology Data Exchange (ETDEWEB)

    Ahmadi, Morteza; Lunscher, Nolan [Waterloo Institute for Nanotechnology and Department of Systems Design Engineering, University of Waterloo, 200 University Ave., W., Waterloo, Ontario, Canada N2L 3G1 (Canada); Yeow, John T.W., E-mail: jyeow@uwaterloo.ca [Waterloo Institute for Nanotechnology and Department of Systems Design Engineering, University of Waterloo, 200 University Ave., W., Waterloo, Ontario, Canada N2L 3G1 (Canada)

    2013-04-01

    Recently, there has been an interest in fabrication of X-ray sensors based on bacteriorhodopsin, a proton pump protein in cell membrane of Halobacterium salinarium. Therefore, a better understanding of interaction of X-ray photons with bacteriorhodopsin is required. We use WinXCom program to calculate the mass attenuation coefficient of bacteriorhodopsin and its comprising amino acids for photon energies from 1 keV to 100 GeV. These amino acids include alanine, arginine, asparagine, aspartic acid, glutamine, glutamic acid, glycine, isoleucine, leucine, lysine, methionine, phenylalanine, proline, serine, threonine, tryptophan, tyrosine, valine, Asx1, Asx2, Glx1 and Glx2. We then use that data to calculate effective atomic number and electron densities for the same range of energy. We also emphasize on two ranges of energies (10–200 keV and 1–20 MeV) in which X-ray imaging and radiotherapy machines work.

  4. Electron transport through monovalent atomic wires

    DEFF Research Database (Denmark)

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

    2004-01-01

    Using a first-principles density-functional method we model electron transport through linear chains of monovalent atoms between two bulk electrodes. For noble-metal chains the transport resembles that for free electrons over a potential barrier whereas for alkali-metal chains resonance states...... at the chain determine the conductance. As a result, the conductance for noble-metal chains is close to one quantum of conductance, and it oscillates moderately so that an even number of chain atoms yields a higher value than an odd number. The conductance oscillations are large for alkali-metal chains...

  5. Measurement of atomic number and mass attenuation coefficient in ...

    Indian Academy of Sciences (India)

    The linear attenuation coefficient (), mass attenuation coefficient (/ρ), total atomic cross-section (tot), total electronic cross-section (ele) and the effective atomic number (eff) were calculated for pure magnesium ferrite (MgFe2O4). The values of -ray mass attenuation coefficient were obtained using a NaI energy ...

  6. Electronic structure of atoms: atomic spectroscopy information system

    Science.gov (United States)

    Kazakov, V. V.; Kazakov, V. G.; Kovalev, V. S.; Meshkov, O. I.; Yatsenko, A. S.

    2017-10-01

    The article presents a Russian atomic spectroscopy, information system electronic structure of atoms (IS ESA) (http://grotrian.nsu.ru), and describes its main features and options to support research and training. The database contains over 234 000 records, great attention paid to experimental data and uniform filling of the database for all atomic numbers Z, including classified levels and transitions of rare earth and transuranic elements and their ions. Original means of visualization of scientific data in the form of spectrograms and Grotrian diagrams have been proposed. Presentation of spectral data in the form of interactive color charts facilitates understanding and analysis of properties of atomic systems. The use of the spectral data of the IS ESA together with its functionality is effective for solving various scientific problems and training of specialists.

  7. Chemical composition, effective atomic number and electron density study of trommel sieve waste (TSW), Portland cement, lime, pointing and their admixtures with TSW in different proportions

    Energy Technology Data Exchange (ETDEWEB)

    Kurudirek, Murat [Faculty of Science, Department of Physics, Ataturk University, 25240, Erzurum (Turkey)], E-mail: mkurudirek@gmail.com; Aygun, Murat; Erzeneoglu, Salih Zeki [Faculty of Science, Department of Physics, Ataturk University, 25240, Erzurum (Turkey)

    2010-06-15

    The trommel sieve waste (TSW) which forms during the boron ore production is considered to be a promising building material with its use as an admixture with Portland cement and is considered to be an alternative radiation shielding material, also. Thus, having knowledge on the chemical composition and radiation interaction properties of TSW as compared to other building materials is of importance. In the present study, chemical compositions of the materials used have been determined using a wavelength dispersive X-ray fluorescence spectrometer (WDXRFS). Also, TSW, some commonly used building materials (Portland cement, lime and pointing) and their admixtures with TSW have been investigated in terms of total mass attenuation coefficients ({mu}/{rho}), photon interaction cross sections ({sigma}{sub t}), effective atomic numbers (Z{sub eff}) and effective electron densities (N{sub e}) by using X-rays at 22.1, 25 keV and {gamma}-rays at 88 keV photon energies. Possible conclusions were drawn with respect to the variations in photon energy and chemical composition.

  8. Ultrafast Imaging of Electronic Motion in Atoms and Molecules

    Science.gov (United States)

    2016-01-12

    AFRL-AFOSR-VA-TR-2016-0045 Ultrafast Imaging of Electronic Motion in Atoms and Molecules Martin Centurion UNIVERSITY OF NEBRSKA Final Report 01/12...Ultrafast Imaging of Electronic Motion in Atoms and Molecules 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9550-12-1-0149 5c. PROGRAM ELEMENT NUMBER 6...a gaseous target of atoms or molecules. An optical setup was designed and constructed to compensate for the blurring of the temporal resolution due

  9. The New Element Curium (Atomic Number 96)

    Science.gov (United States)

    Seaborg, G. T.; James, R. A.; Ghiorso, A.

    1948-01-01

    Two isotopes of the element with atomic number 96 have been produced by the helium-ion bombardment of plutonium. The name curium, symbol Cm, is proposed for element 96. The chemical experiments indicate that the most stable oxidation state of curium is the III state.

  10. Photon mass attenuation coefficients, effective atomic numbers and ...

    Indian Academy of Sciences (India)

    (3) where fi = (ni/ ∑j nj) and Zi are the fractional abundance and atomic number respectively of the constituent element. Here, ni is the total number of atoms of the constituent element and ∑j nj are the total number of atoms of all types present in the compound as per its chemical formula. The effective atomic number, Zeff,.

  11. Combination of the ionic-to-atomic line intensity ratios from two test elements for the diagnostic of plasma temperature and electron number density in Inductively Coupled Plasma Atomic Emission Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tognoni, E. [Istituto per i Processi Chimico-Fisici, Area della Ricerca del Consiglio Nazionale delle Ricerche Via Moruzzi 1, 56124 Pisa (Italy)], E-mail: tognoni@ipcf.cnr.it; Hidalgo, M.; Canals, A. [Departamento de Quimica Analitica, Nutricion y Bromatologia. Universidad de Alicante. Apdo. 99, 03080, Alicante (Spain); Cristoforetti, G.; Legnaioli, S.; Salvetti, A.; Palleschi, V. [Istituto per i Processi Chimico-Fisici, Area della Ricerca del Consiglio Nazionale delle Ricerche Via Moruzzi 1, 56124 Pisa (Italy)

    2007-05-15

    In Inductively Coupled Plasma-Atomic Emission Spectroscopy (ICP-AES) spectrochemical analysis, the MgII(280.270 nm)/MgI(285.213 nm) ionic to atomic line intensity ratio is commonly used as a monitor of the robustness of operating conditions. This approach is based on the univocal relationship existing between intensity ratio and plasma temperature, for a pure argon atmospheric ICP in thermodynamic equilibrium. In a multi-elemental plasma in the lower temperature range, the measurement of the intensity ratio may not be sufficient to characterize temperature and electron density. In such a range, the correct relationship between intensity ratio and plasma temperature can be calculated only when the complete plasma composition is known. We propose the combination of the line intensity ratios of two test elements (double ratio) as an effective diagnostic tool for a multi-elemental low temperature LTE plasma of unknown composition. In particular, the variation of the double ratio allows us discriminating changes in the plasma temperature from changes in the electron density. Thus, the effects on plasma excitation and ionization possibly caused by introduction of different samples and matrices in non-robust conditions can be more accurately interpreted. The method is illustrated by the measurement of plasma temperature and electron density in a specific analytic case.

  12. Electron-Atom Collisions in Gases

    Science.gov (United States)

    Kraftmakher, Yaakov

    2013-01-01

    Electron-atom collisions in gases are an aspect of atomic physics. Three experiments in this field employing a thyratron are described: (i) the Ramsauer-Townsend effect, (ii) the excitation and ionization potentials of xenon and (iii) the ion-electron recombination after interrupting the electric discharge.

  13. Photon mass attenuation coefficients, effective atomic numbers and ...

    Indian Academy of Sciences (India)

    The best-fit coefficients so obtained in the photon energy range of 279.2 to 320.07 keV, 514.0 to 661.6 keV and 1115.5 to 1332.5 keV by a piece-wise interpolation method were then used to find the effective atomic number and electron density of the compounds. These values are found to be in agreement with other ...

  14. Investigation of the effective atomic numbers of dosimetric materials for electrons, protons and alpha particles using a direct method in the energy region 10 keV-1 GeV: a comparative study.

    Science.gov (United States)

    Kurudirek, Murat; Aksakal, Oğuz; Akkuş, Tuba

    2015-11-01

    A direct method has been used for the first time, to compute effective atomic numbers (Z eff) of water, air, human tissues, and some organic and inorganic compounds, for total electron proton and alpha particle interaction in the energy region 10 keV-1 GeV. The obtained values for Z eff were then compared to those obtained using an interpolation procedure. In general, good agreement has been observed for electrons, and the difference (%) in Z eff between the results of the direct and the interpolation method was found to be electron interaction. On the other hand, values for Z eff calculated using both methods for protons and alpha particles generally agree with each other in the high-energy region above 10 MeV.

  15. Femtosecond electron diffraction: heralding the era of atomically resolved dynamics

    Science.gov (United States)

    Sciaini, Germán; Miller, R. J. Dwayne

    2011-09-01

    One of the great dream experiments in Science is to directly observe atomic motions as they occur. Femtosecond electron diffraction provided the first 'light' of sufficient intensity to achieve this goal by attaining atomic resolution to structural changes on the relevant timescales. This review covers the technical progress that made this new level of acuity possible and gives a survey of the new insights gained from an atomic level perspective of structural dynamics. Atomic level views of the simplest possible structural transition, melting, are discussed for a number of systems in which both thermal and purely electronically driven atomic displacements can be correlated with the degree of directional bonding. Optical manipulation of charge distributions and effects on interatomic forces/bonding can be directly observed through the ensuing atomic motions. New phenomena involving strongly correlated electron-lattice systems are also discussed in which optically induced changes in the potential energy landscape lead to ballistic structural changes. Concepts such as the structural order parameters are now directly observable at the atomic level of inspection to give a remarkable view of the extraordinary degree of cooperativity involved in strongly correlated electron-lattice systems. These recent examples, in combination with time-resolved real space imaging now possible with electron probes, are truly defining an emerging field that holds great promise to make a significant impact in how we understand structural dynamics. This article is dedicated to the memory of Professor David John Hugh Cockayne, a world leader in electron microscopy, who sadly passed away in December.

  16. High Rydberg atoms: a nanoscale electron collisions laboratory

    Science.gov (United States)

    Dunning, F. Barry

    2000-10-01

    Atoms in which one electron is excited to a state of large principal quantum number n, termed Rydberg atoms, are physically very large. The average separation between the excited electron and core ion is such that, in collisions with neutral targets, they behave not as an atom but rather as a pair of independent particles. Studies of collision processes that are dominated by the electron/target interaction can provide information on electron/molecule scattering at energies that extend down to a few microelectronvolts. Collisions with attaching targets can lead to ion formation through electron capture in a binary interaction between the excited electron and target molecule. Capture leads to creation of transient, excited parent negative ions that may subsequently dissociate, undergo autodetachment, or be "stabilized" by intramolecular vibrational relaxation. New insights into each of these processes, and into the lifetime of the intermediate (on a ps timescale), can be obtained by measuring the angular and velocity distributions of the positive and/or negative ions produced in Rydberg atom collisions. Collisions with Rydberg atoms also provide a novel source of dipole-bound negative ions, and have demonstrated the importance of dipole-supported real and virtual states in superelastic electron scattering from polar targets. These applications of Rydberg atoms will be discussed together with some recent results. Research supported by the National Science Foundation and the Robert A. Welch Foundation.

  17. Atomic electron correlations in intense laser fields

    Energy Technology Data Exchange (ETDEWEB)

    DiMauro, L.F.; Sheehy, B.; Walker, B. [Brookhaven National Lab., Upton, NY (United States); Agostini, P.A. [SPAM, Gif Sur Yvette (France). Centre d`Etudes de Saclay; Kulander, K.C. [Lawrence Livermore National Lab., CA (United States)

    1998-11-01

    This talk examines two distinct cases in strong optical fields where electron correlation plays an important role in the dynamics. In the first example, strong coupling in a two-electron-like system is manifested as an intensity-dependent splitting in the ionized electron energy distribution. This two-electron phenomenon (dubbed continuum-continuum Autler-Townes effect) is analogous to a strongly coupled two-level, one-electron atom but raises some intriguing questions regarding the exact nature of electron-electron correlation. The second case examines the evidence for two-electron ionization in the strong-field tunneling limit. Although their ability to describe the one-electron dynamics has obtained a quantitative level of understanding, a description of the two (multiple) electron ionization remains unclear.

  18. Projectile atomic-number effect on ion-induced fragmentation and ionization of fullerenes

    NARCIS (Netherlands)

    Hadjar, O; Hoekstra, R; Morgenstern, R; Schlatholter, T

    The delocalized pi electrons of a C-60 cluster can be well described as an electron gas. Electronic friction experienced by a multicharged ion colliding with a fullerene might then be modeled in terms of the electronic stopping power. We investigated such collisions for projectile atomic numbers Z

  19. Gaseous Electronics Tables, Atoms, and Molecules

    CERN Document Server

    Raju, Gorur Govinda

    2011-01-01

    With the constant emergence of new research and application possibilities, gaseous electronics is more important than ever in disciplines including engineering (electrical, power, mechanical, electronics, and environmental), physics, and electronics. The first resource of its kind, Gaseous Electronics: Tables, Atoms, and Molecules fulfills the author's vision of a stand-alone reference to condense 100 years of research on electron-neutral collision data into one easily searchable volume. It presents most--if not all--of the properly classified experimental results that scientists, researchers,

  20. Electron correlation for helium-like atoms

    Energy Technology Data Exchange (ETDEWEB)

    Roy, U. [Visvabharati Univ., Santiniketan (India). Dept. of Comput. Sci.; Talukdar, B. [Visvabharati Univ., Santiniketan (India). Dept. of Physics

    1999-02-01

    A recently proposed analytical approach to the ground-state energy of helium atom is generalised to study the effect of electron-electron correlation on the properties of helium isoelectronic sequence. The expectation values of the Hamiltonian and some important functions of radial distances are expressed in terms of derivatives of Lewis integrals which not only permit the straightforward variational calculation to get numerical results but also help one derive interesting recurrence relations for radial expectation values. The results presented for atoms from H{sup -} to Si{sup 12+} indicate that the present analytical model will have quantitative applicability for the study of electronic correlation in high-Z helium-like atoms within the framework of non-relativistic quantum mechanics. (orig.) 22 refs.

  1. Response of CsI(Tl) scintillators over a large range in energy and atomic number of ions. Part I: recombination and {delta}-electrons

    Energy Technology Data Exchange (ETDEWEB)

    Parlog, M.; Borderie, B. E-mail: borderie@ipno.in2p3.fr; Rivet, M.F.; Tabacaru, G.; Chbihi, A.; Elouardi, M.; Le Neindre, N.; Lopez, O.; Plagnol, E.; Tassan-Got, L.; Auger, G.; Bacri, Ch.O.; Bellaize, N.; Bocage, F.; Bougault, R.; Bouriquet, B.; Brou, R.; Buchet, P.; Charvet, J.L.; Colin, J.; Cussol, D.; Dayras, R.; Demeyer, A.; Dore, D.; Durand, D.; Frankland, J.D.; Galichet, E.; Genouin-Duhamel, E.; Gerlic, E.; Hudan, S.; Guinet, D.; Lautesse, P.; Lavaud, F.; Laville, J.L.; Lecolley, J.F.; Leduc, C.; Legrain, R.; Louvel, M.; Maskay, A.M.; Nalpas, L.; Normand, J.; Peter, J.; Rosato, E.; Saint-Laurent, F.; Steckmeyer, J.C.; Tamain, B.; Tirel, O.; Vient, E.; Volant, C.; Wieleczko, J.P

    2002-04-21

    A simple formalism describing the light response of CsI(Tl) to heavy ions, which quantifies the luminescence and the quenching in terms of the competition between radiative transitions following the carrier trapping at the Tl activator sites and the electron-hole recombination, is proposed. The effect of the {delta}-rays on the scintillation efficiency is for the first time quantitatively included in a fully consistent way. The light output expression depends on four parameters determined by a procedure of global fit to experimental data.

  2. Magnetism of electrons in atoms and superatoms

    Science.gov (United States)

    Medel, Victor; Reveles, J. Ulises; Khanna, Shiv N.

    2012-09-01

    The quantum states of electrons in small symmetric metallic clusters are grouped into shells similar to the electronic shells in free atoms, leading to the conceptual basis for defining superatoms. The filling of the electronic shells in clusters, however, do not follow Hund's rule and usually result in non-magnetic species. It is shown that by embedding a transition metal in group II atoms, one can stabilize superatoms with unpaired electronic supershells. We demonstrate this intriguing effect through electronic structure studies of MnSrn (n = 6-12) clusters within first principles generalized gradient calculations. The studies identify an unusually stable magnetic MnSr9 species with a large exchange splitting of 1.82 eV of the superatomic D-states. It is shown that the exchange split d-states in the Mn atom induce exchange splitting in S and D superatomic shells because of the hybridization between orbitals of selected parity. The magnetic MnSr9 cluster with 25 valence electrons has filled 1S2, 1P6, 1D10, 2S2 shells, making it highly stable, and an open shell of 5 unpaired D electrons breeding the magnetic moment. The stable cluster is resistant to collapse as two motifs are united to form a supermolecule.

  3. Atomic Precision in Nano-Electronics

    Science.gov (United States)

    Strachan, Douglas; Johnston, Danvers; Guiton, Beth; Lu, Ye; Datta, Sujit; Davies, Peter; Bonnell, Dawn; Johnson, Charlie

    2008-03-01

    One of the greatest challenges in developing molecular-scale devices is to fabricate and monitor their formation with atomic precision. Recently, we have developed an electromigration technique that employs feedback for controllably electromigrating a nano-scale electrode with atomic precision at room temperature [1]. We will discuss our recent progress advancing this technique towards atomically precise nano-electronics. This will include in-situ transmission electron microscopy which shows evidence for highly crystalline electrode formation and the parallel fabrication of nanogaps for scaling-up to very large-scale integrated-circuits. Our results have implications on the development of a wide range of novel molecular-scale devices. Funding provided by: NSF-NSEC/NBIC DMR-0425780, NSF-NIRT Grant No. 0304531, and MRSEC award No. DMR05-20020. [1] D. R. Strachan, et al., Appl. Phys. Lett. 86, 043109 (2005).

  4. The Atomic Number Revolution in Chemistry: A Kuhnian Analysis

    DEFF Research Database (Denmark)

    Wray, K. Brad

    2018-01-01

    This paper argues that the field of chemistry underwent a significant change of theory in the early twentieth century, when atomic number replaced atomic weight as the principle for ordering and identifying the chemical elements. It is a classic case of a Kuhnian revolution. In the process...... of what it is to be an element. In the process of making these changes, a new scientific lexicon emerged, one that took atomic number to be the defining feature of a chemical element....

  5. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  6. Prospects of linear reconstruction in atomic resolution electron holographic tomography

    Energy Technology Data Exchange (ETDEWEB)

    Krehl, Jonas, E-mail: Jonas.Krehl@triebenberg.de; Lubk, Axel

    2015-03-15

    Tomography commonly requires a linear relation between the measured signal and the underlying specimen property; for Electron Holographic Tomography this is given by the Phase Grating Approximation (PGA). While largely valid at medium resolution, discrepancies arise at high resolution imaging conditions. We set out to investigate the artefacts that are produced if the reconstruction still assumes the PGA even with an atomic resolution tilt series. To forego experimental difficulties the holographic tilt series was simulated. The reconstructed electric potential clearly shows peaks at the positions of the atoms. These peaks have characterisitic deformations, which can be traced back to the defocus a particular atom has in the holograms of the tilt series. Exchanging an atom for one of a different atomic number results in a significant change in the reconstructed potential that is well contained within the atom's peak. - Highlights: • We simulate a holographic tilt series of a nanocrystal with atomic resolution. • Using PGA-based Holographic Tomography we reconstruct the atomic structure. • The reconstruction shows characteristic artefacts, chiefly caused by defocus. • Changing one atom's Z produces a well localised in the reconstruction.

  7. CLAFEM: Correlative light atomic force electron microscopy.

    Science.gov (United States)

    Janel, Sébastien; Werkmeister, Elisabeth; Bongiovanni, Antonino; Lafont, Frank; Barois, Nicolas

    2017-01-01

    Atomic force microscopy (AFM) is becoming increasingly used in the biology field. It can give highly accurate topography and biomechanical quantitative data, such as adhesion, elasticity, and viscosity, on living samples. Nowadays, correlative light electron microscopy is a must-have tool in the biology field that combines different microscopy techniques to spatially and temporally analyze the structure and function of a single sample. Here, we describe the combination of AFM with superresolution light microscopy and electron microscopy. We named this technique correlative light atomic force electron microscopy (CLAFEM) in which AFM can be used on fixed and living cells in association with superresolution light microscopy and further processed for transmission or scanning electron microscopy. We herein illustrate this approach to observe cellular bacterial infection and cytoskeleton. We show that CLAFEM brings complementary information at the cellular level, from on the one hand protein distribution and topography at the nanometer scale and on the other hand elasticity at the piconewton scales to fine ultrastructural details. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. Atomic imaging using secondary electrons in a scanning transmission electron microscope: Experimental observations and possible mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Inada, H. [Brookhaven National Laboratory, Upton, NY 11973 (United States); Hitachi High Technologies Corp., Ibaraki (Japan); Su, D. [Brookhaven National Laboratory, Upton, NY 11973 (United States); Egerton, R.F. [University of Alberta, Edmonton (Canada); Konno, M. [Hitachi High Technologies Corp., Ibaraki (Japan); Wu, L.; Ciston, J.; Wall, J. [Brookhaven National Laboratory, Upton, NY 11973 (United States); Zhu, Y., E-mail: zhu@bnl.gov [Brookhaven National Laboratory, Upton, NY 11973 (United States)

    2011-06-15

    We report detailed investigation of high-resolution imaging using secondary electrons (SE) with a sub-nanometer probe in an aberration-corrected transmission electron microscope, Hitachi HD2700C. This instrument also allows us to acquire the corresponding annular dark-field (ADF) images both simultaneously and separately. We demonstrate that atomic SE imaging is achievable for a wide range of elements, from uranium to carbon. Using the ADF images as a reference, we studied the SE image intensity and contrast as functions of applied bias, atomic number, crystal tilt, and thickness to shed light on the origin of the unexpected ultrahigh resolution in SE imaging. We have also demonstrated that the SE signal is sensitive to the terminating species at a crystal surface. A possible mechanism for atomic-scale SE imaging is proposed. The ability to image both the surface and bulk of a sample at atomic-scale is unprecedented, and can have important applications in the field of electron microscopy and materials characterization. -- Research highlights: {yields} Atomic imaging using secondary electrons in an aberration-corrected electron microscope. {yields} High-resolution secondary electron imaging mechanism. {yields} Image contrast quantification and as functions of imaging conditions. {yields} Simultaneous acquisition of atomic images from surface and bulk.

  9. Theory of Electronic, Atomic and Molecular Collisions.

    Science.gov (United States)

    1983-09-01

    rare gas atoms (Section TV, Publications, No. 29). A strong forward peak and rapid angular variation, essentially a Fraunhofer diffraction pattern... triangular finite elements. Correct threshold behavior is built in by using momentum or wave number k as independent variables, and by starting the first...element at the continuum threshold. Since each triangular element has a finite and continuous HUbert transform, a smooth fit is obtained to both real

  10. Scattering of electrons from neon atoms

    Science.gov (United States)

    Dasgupta, A.; Bhatia, A. K.

    1984-01-01

    Scattering of electrons from neon atoms is investigated by the polarized-orbital method. The perturbed orbitals calculated with use of the Sternheimer approximation lead to the polarizability 2.803 a(0)-cube in fairly good agreement with the experimental value 2.66 a(0)-cube. Phase shifts for various partial waves are calculated in the exchange, exchange-adiabatic, and polarized-orbital approximations. They are compared with the previous results. The calculated elastic differential, total, and momentum-transfer cross sections are compared with the experimental results. The polarized-orbital approximation yields results which show general improvement over the exchange-adiabatic approximation.

  11. Substrate Effects on Electronic Properties of Atomic Chains

    Science.gov (United States)

    Yamada, Toshishige; Saini, Subhash (Technical Monitor)

    1998-01-01

    When the device size is reduced down to 0.07 micrometers, the number of dopant atoms in the channel will no longer be macroscopic, typically less than a hundred. A spatial distribution of these dopant atoms will fluctuate statistically from device to device even in identically designed devices, and this places a serious limitation for integration. It is, however, impractical to control dopant positions within atomic dimension. One fundamental solution to this problem is to create electronics with atomically precise, but preferably simple structures. Atomic chains, precise structures of adatoms created on an atomically regulated surface, are candidates for constituent components in future electronics. All the adatoms will be placed at designated positions on the substrate, and all the device structures will be precise, free from any deviations. It was predicted using the tight-binding calculation with universal parameters that silicon chains were metallic and magnesium chains were semiconducting regardless of the lattice spacing, and a possible doping method was also proposed. In these treatments, the substrate was assumed to serve as a non-interacting template holding the adatoms without a formation of chemical bonding with substrate atoms. However, this scheme may not be easy to implement experimentally. Adatoms will have to be fixed with a van der Waals force on the substrate, but the force is generally weak and an extremely low temperature environment has to be prepared to suppress their unwanted thermal displacement. It may be logical to seek a scheme to allow the adatoms to form chemical bonding with the substrate atoms and secure their positions. The substrate effects are studied in detail.

  12. Multiple electron capture in close ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Schlachter, A.S.; Stearns, J.W.; Berkner, K.H.; Bernstein, E.M.; Clark, M.W.; DuBois, R.D.; Graham, W.G.; Morgan, T.J.; Mueller, D.W.; Stockli, M.P.; Tanis, J.A.; Woodland, W.T. (Lawrence Berkeley Lab., CA (USA); Western Michigan Univ., Kalamazoo, MI (USA); Pacific Northwest Lab., Richland, WA (USA); Queen' s Univ., Belfast, Northern Ireland (UK); Wesleyan Univ., Middletown, CT (USA); University of North Tex

    1989-07-24

    Collisions in which a fast highly charged ion passes within the orbit of K electron of a target gas atom are selected by emission of a K x-ray from the projectile or target. Measurement of the projectile charge state after the collision, in coincidence with the K x-ray, allows measurement of the charge-transfer probability during these close collisions. When the projectile velocity is approximately the same as that of target electrons, a large number of electrons can be transferred to the projectile in a single collision. The electron-capture probability is found to be a linear function of the number of vacancies in the projectile L shell for 47-MeV calcium ions in an Ar target. 18 refs., 9 figs.

  13. Quantitative High-Resolution Transmission Electron Microscopy of Single Atoms

    OpenAIRE

    Gamm, B.; Popescu, R.; Blank, H.; Schneider, R; Beyer, A.; Gölzhäuser, A.; Gerthsen, D.

    2010-01-01

    Single atoms can be considered as basic objects for electron microscopy to test the microscope performance and basic concepts for modeling of image contrast. In this work high-resolution transmission electron microscopy was applied to image single platinum atoms in an aberration-corrected transmission electron microscope. The atoms are deposited on a self-assembled monolayer substrate which induces only negligible contrast. Single-atom contrast simulations were performed on the basis of Weick...

  14. Electron refraction at lateral atomic interfaces

    Science.gov (United States)

    Abd El-Fattah, Z. M.; Kher-Elden, M. A.; Yassin, O.; El-Okr, M. M.; Ortega, J. E.; García de Abajo, F. J.

    2017-11-01

    We present theoretical simulations of electron refraction at the lateral atomic interface between a "homogeneous" Cu(111) surface and the "nanostructured" one-monolayer (ML) Ag/Cu(111) dislocation lattice. Calculations are performed for electron binding energies barely below the 1 ML Ag/Cu(111) M ¯ -point gap (binding energy EB = 53 meV, below the Fermi level) and slightly above its Γ ¯ -point energy (EB = 160 meV), both characterized by isotropic/circular constant energy surfaces. Using plane-wave-expansion and boundary-element methods, we show that electron refraction occurs at the interface, the Snell law is obeyed, and a total internal reflection occurs beyond the critical angle. Additionally, a weak negative refraction is observed for EB = 53 meV electron energy at beam incidence higher than the critical angle. Such an interesting observation stems from the interface phase-matching and momentum conservation with the umklapp bands at the second Brillouin zone of the dislocation lattice. The present analysis is not restricted to our Cu-Ag/Cu model system but can be readily extended to technologically relevant interfaces with spin-polarized, highly featured, and anisotropic constant energy contours, such as those characteristic for Rashba systems and topological insulators.

  15. Quantum entanglement in two-electron atomic models

    Energy Technology Data Exchange (ETDEWEB)

    Manzano, D; Plastino, A R; Dehesa, J S [Instituto Carlos I de Fisica Teorica y Computacional, Universidad de Granada, Granada E-18071 (Spain); Koga, T, E-mail: arplastino@ugr.e [Applied Chemistry Research Unit, Graduate School of Engineering, Muroran Institute of Technology, Muroran, Hokkaido 050-8585 (Japan)

    2010-07-09

    We explore the main entanglement properties exhibited by the eigenfunctions of two exactly soluble two-electron models, the Crandall atom and the Hooke atom, and compare them with the entanglement features of helium-like systems. We compute the amount of entanglement associated with the wavefunctions corresponding to the fundamental and first few excited states of these models. We investigate the dependence of the entanglement on the parameters of the models and on the quantum numbers of the eigenstates. It is found that the amount of entanglement of the system tends to increase with energy in both models. In addition, we study the entanglement of a few states of helium-like systems, which we compute using high-quality Kinoshita-like eigenfunctions. The dependence of the entanglement of helium-like atoms on the nuclear charge and on energy is found to be consistent with the trends observed in the previous two model systems.

  16. Electron bremsstrahlung angular-distribution fits for atomic numbers 1 less than or equal to Z less than or equal to 92, and incident-electron energies 1 keV less than or equal to T less than or equal to 500 keV

    Energy Technology Data Exchange (ETDEWEB)

    Kissel, L.

    1982-01-01

    The analytic fit of a simple expression to the electron bremsstrahlung angular distribution cross section d/sup 2/sigma/dkd..cap omega.. (differential in the emitted photon energy k and angle ..cap omega..) is investigated. Optimal choices for the fit parameters are determined and fit coefficients are tabulated for a large number of neutral-atom cases. Results are also presented for fits to the relativistic Coulomb-Born approximation. Comparisons between the screened neutral-atom results and the Coulomb-Born results are made. Discrepancies reported to exist between angular distribution cross sections and fit coefficients published by Tseng, Pratt and Lee are confirmed and understood in terms of their choice of fit weight function.

  17. Simulated mixed absorbers and effective atomic numbers for γ ...

    Indian Academy of Sciences (India)

    The total -ray interaction crosss-sections on mixed absorbers were determined at 662 keV with a view to study the effective atomic numbers for -ray absorption under narrow beam good geometry set-up. The measurements were taken for the combination of metallic absorbers like aluminium, copper, lead and mercury ...

  18. Experimental measurement of effective atomic number of composite ...

    Indian Academy of Sciences (India)

    In this paper, we report a new method to determine the effective atomic number, eff, of composite materials for Compton effect in the γ -ray region 280–1115 keV based on the theoretically obtained Klein–Nishina scattering cross-sections in the angular range 50°–100° as well as a method to experimentally measure ...

  19. Simulated mixed absorbers and effective atomic numbers for γ ...

    Indian Academy of Sciences (India)

    hp AC motor such that the plane of the absorber is always perpendicular to the ... The control circuit is fabricated such that the speed of the motor is constant and ... hydrogen to fermium. The effective atomic number of the absorber is calculated as per eq. (1). 3. Results and discussions. The experimental values for the total ...

  20. Imaging the atomic orbitals of carbon atomic chains with field-emission electron microscopy

    Science.gov (United States)

    Mikhailovskij, I. M.; Sadanov, E. V.; Mazilova, T. I.; Ksenofontov, V. A.; Velicodnaja, O. A.

    2009-10-01

    A recently developed high-field technique of atomic chains preparation has made it possible to attain the ultrahigh resolution of field-emission electron microscopy (FEEM), which can be used to direct imaging the intra-atomic electronic structure. By applying cryogenic FEEM, we are able to resolve the spatial configuration of atomic orbitals, which correspond to quantized states of the end atom in free-standing carbon atomic chains. Knowledge of the intra-atomic structure will make it possible to visualize generic aspects of quantum mechanics and also lead to approaches for a wide range of nanotechnological applications.

  1. Two-electron atom with a screened interaction

    OpenAIRE

    Downing, C. A.

    2017-01-01

    We present analytical solutions to a quantum-mechanical three-body problem in three dimensions, which describes a helium-like two-electron atom. Similarly to Hooke's atom, the Coulombic electron-nucleus interaction potentials are replaced by harmonic potentials. The electron-electron interaction potential is taken to be both screened (decaying faster than the inverse of the interparticle separation) and regularized (in the limit of zero separation). We reveal the exactly solvable few-electron...

  2. Delocalized electrons in atomic and molecular nanoclusters

    Energy Technology Data Exchange (ETDEWEB)

    Kresin, Vitaly [Univ. of Southern California, Los Angeles, CA (United States)

    2018-01-17

    The aim of the award (Program director: Dr. Mark Pederson) was to facilitate the attendance of researchers, students, and postdocs from the U.S. at the international workshop co-organized by the applicant. The award succeeded in making it possible for a number of US attendees to present their work and participate in the meeting, which was a significant event in the research community at the interdisciplinary interface of physical chemistry, nanoscience, atomic and molecular physics, condensed matter physics, and spectroscopy. The workshop did not issue proceedings, but the present report includes present the schedule, the abstracts, and the attendance list of the July 2016 Workshop. DOE sponsorship is gratefully acknowledged in the program.

  3. Development of the Atomic-Resolution Environmental Transmission Electron Microscope

    DEFF Research Database (Denmark)

    Gai, Pratibha L.; Boyes, Edward D.; Yoshida, Kenta

    2016-01-01

    The development of the novel atomic-resolution environmental transmission electron microscope (atomic-resolution ETEM) for directly probing dynamic gas–solid reactions in situ at the atomic level under controlled reaction conditions consisting of gas environment and elevated temperatures...... is used to study steels, graphene, nanowires, etc. In this chapter, the experimental setup of the microscope column and its peripherals are described....

  4. Electron impact excitation of helium atom

    Science.gov (United States)

    Han, Xiao-Ying; Zeng, De-Ling; Gao, Xiang; Li, Jia-Ming

    2015-08-01

    A method to deal with the electron impact excitation cross sections of an atom from low to high incident energies are presented. This method combines the partial wave method and the first Born approximation (FBA), i.e., replacing the several lowest partial wave cross sections of the total cross sections within FBA by the corresponding exact partial wave cross sections. A new set of codes are developed to calculate the FBA partial wave cross sections. Using this method, the convergent e-He collision cross sections of optical-forbidden and optical-allowed transitions at low to high incident energies are obtained. The calculation results demonstrate the validity and efficiency of the method. Project supported by the National Basic Research Program of China (Grant Nos. 2011CB921501 and 2013CB922200), the National Natural Science Foundation of China (Grant Nos. 11274035, 11275029, 11328401, 11371218, 11474031, 11474032, and 11474034), and the Foundation of Development of Science and Technology of Chinese Academy of Engineering Physics (Grant Nos. 2013A0102005 and 2014A0102005).

  5. Laser-modified electron scattering from a slowly ionising atom

    Science.gov (United States)

    Fiordilino, E.; Mittleman, M. H.

    1983-01-01

    When an electron scatters from an atom in the presence of a laser field which is resonant with an atomic transition, off-shell effects enter into the cross section. These only become significant at higher laser intensities where the atom may also be ionised by the laser. Cross-sections are obtained for electron-atom scattering in which these off-shell effects appear and in which the slow ionisation of the atom by the laser is included. Experiments are suggested in which simplifications can occur and which still retain these 'exotic' effects.

  6. Handbook of theoretical atomic physics data for photon absorption, electron scattering, and vacancies decay

    CERN Document Server

    Amusia, Miron Ya; Yarzhemsky, Victor

    2012-01-01

    The aim of this book is to present highly accurate and extensive theoretical Atomic data and to give a survey of selected calculational methods for atomic physics, used to obtain these data. The book presents the results of calculations of cross sections and probabilities of a broad variety of atomic processes with participation of photons and electrons, namely on photoabsorption, electron scattering and accompanying effects. Included are data for photoabsorption and electron scattering cross-sections and probabilities of vacancy decay formed for a large number of atoms and ions. Attention is also given to photoionization and vacancy decay in endohedrals and to positron-atom scattering. The book is richly illustrated. The methods used are one-electron Hartree-Fock and the technique of Feynman diagrams that permits to include many-electron correlations. This is done in the frames of the Random Phase approximation with exchange and the many-body perturbation theory. Newly obtained and previously collected atomi...

  7. Electronic transport properties of copper and gold at atomic scale

    Energy Technology Data Exchange (ETDEWEB)

    Mohammadzadeh, Saeideh

    2010-11-23

    The factors governing electronic transport properties of copper and gold atomic-size contacts are theoretically examined in the present work. A two-terminal conductor using crystalline electrodes is adopted. The non-equilibrium Green's function combined with the density functional tight-binding method is employed via gDFTB simulation tool to calculate the transport at both equilibrium and non-equilibrium conditions. The crystalline orientation, length, and arrangement of electrodes have very weak influence on the electronic characteristics of the considered atomic wires. The wire width is found to be the most effective geometric aspect determining the number of conduction channels. The obtained conductance oscillation and linear current-voltage curves are interpreted. To analyze the conduction mechanism in detail, the transmission channels and their decomposition to the atomic orbitals are calculated in copper and gold single point contacts. The presented results offer a possible explanation for the relation between conduction and geometric structure. Furthermore, the results are in good agreement with available experimental and theoretical studies. (orig.)

  8. Resonant two-electron processes in ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Zavodszky, P.A. E-mail: paz@phys.ksu.edu; Richard, P.; Bhalla, C.P

    1999-06-03

    A review of some of the recent results in an effort to obtain electron-ion differential scattering cross sections using fast ion-atom collisions is given. In the projectile frame, if we neglect the effects from the target nucleus, the ion-atom collision can be described as an electron-ion scattering process where the energy distribution of the impinging quasi-free electrons is determined by the Compton-profile of the target. In this electron scattering model (ESM), in addition to the direct electron scattering, doubly excited state formation of the projectile ion is also possible. This is a resonant process in which the doubly excited states can subsequently decay by ejecting Auger-electrons. We have studied elastic, inelastic and superelastic electron scattering as a function of incoming electron energy by observing the outgoing electron energy in the ion-atom collision emission spectra.

  9. Multi-million atom electronic structure calculations for quantum dots

    Science.gov (United States)

    Usman, Muhammad

    Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined

  10. Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy.

    Science.gov (United States)

    Krivanek, Ondrej L; Chisholm, Matthew F; Nicolosi, Valeria; Pennycook, Timothy J; Corbin, George J; Dellby, Niklas; Murfitt, Matthew F; Own, Christopher S; Szilagyi, Zoltan S; Oxley, Mark P; Pantelides, Sokrates T; Pennycook, Stephen J

    2010-03-25

    Direct imaging and chemical identification of all the atoms in a material with unknown three-dimensional structure would constitute a very powerful general analysis tool. Transmission electron microscopy should in principle be able to fulfil this role, as many scientists including Feynman realized early on. It images matter with electrons that scatter strongly from individual atoms and whose wavelengths are about 50 times smaller than an atom. Recently the technique has advanced greatly owing to the introduction of aberration-corrected optics. However, neither electron microscopy nor any other experimental technique has yet been able to resolve and identify all the atoms in a non-periodic material consisting of several atomic species. Here we show that annular dark-field imaging in an aberration-corrected scanning transmission electron microscope optimized for low voltage operation can resolve and identify the chemical type of every atom in monolayer hexagonal boron nitride that contains substitutional defects. Three types of atomic substitutions were found and identified: carbon substituting for boron, carbon substituting for nitrogen, and oxygen substituting for nitrogen. The substitutions caused in-plane distortions in the boron nitride monolayer of about 0.1 A magnitude, which were directly resolved, and verified by density functional theory calculations. The results demonstrate that atom-by-atom structural and chemical analysis of all radiation-damage-resistant atoms present in, and on top of, ultra-thin sheets has now become possible.

  11. Electron Scattering From Atoms, Molecules, Nuclei, and Bulk Matter

    CERN Document Server

    Whelan, Colm T

    2005-01-01

    Topics that are covered include electron scattering in the scanning TEM; basic theory of inelastic electron imaging; study of confined atoms by electron excitation; helium bubbles created in extreme pressure with application to nuclear safety; lithium ion implantation; electron and positron scattering from clusters; electron scattering from physi- and chemi-absorbed molecules on surfaces; coincidence studies; electron scattering from biological molecules; electron spectroscopy as a tool for environmental science; electron scattering in the presence of intense fields; electron scattering from astrophysical molecules; electon interatctions an detection of x-ray radiation.

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

    CERN Document Server

    Frolov, Alexei M

    2012-01-01

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

  13. DFT reactivity indices in confined many-electron atoms

    Indian Academy of Sciences (India)

    , global hardness and softness are reported for a representative set of spherically confined atoms of IA, IIA, VA and VIIIA series in the periodic table. The atomic electrons are confined within the impenetrable spherical cavity defined by a given ...

  14. Sixteenth International Conference on the physics of electronic and atomic collisions

    Energy Technology Data Exchange (ETDEWEB)

    Dalgarno, A.; Freund, R.S.; Lubell, M.S.; Lucatorto, T.B. (eds.)

    1989-01-01

    This report contains abstracts of papers on the following topics: photons, electron-atom collisions; electron-molecule collisions; electron-ion collisions; collisions involving exotic species; ion- atom collisions, ion-molecule or atom-molecule collisions; atom-atom collisions; ion-ion collisions; collisions involving rydberg atoms; field assisted collisions; collisions involving clusters and collisions involving condensed matter.

  15. Transferable Pseudo-Classical Electrons for Aufbau of Atomic Ions

    Science.gov (United States)

    Ekesan, Solen; Kale, Seyit; Herzfeld, Judith

    2014-01-01

    Generalizing the LEWIS reactive force field from electron pairs to single electrons, we present LEWIS• in which explicit valence electrons interact with each other and with nuclear cores via pairwise interactions. The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coulombic as required to capture quantum characteristics. As proof of principle, the aufbau of atomic ions is described for diverse main group elements from the first three rows of the periodic table, using a single potential for interactions between electrons of like spin and another for electrons of unlike spin. The electrons of each spin are found to distribute themselves in a fashion akin to the major lobes of the hybrid atomic orbitals, suggesting a pointillist description of the electron density. The broader validity of the LEWIS• force field is illustrated by predicting the vibrational frequencies of diatomic and triatomic hydrogen species. PMID:24752384

  16. Transferable pseudoclassical electrons for aufbau of atomic ions.

    Science.gov (United States)

    Ekesan, Solen; Kale, Seyit; Herzfeld, Judith

    2014-06-05

    Generalizing the LEWIS reactive force field from electron pairs to single electrons, we present LEWIS• in which explicit valence electrons interact with each other and with nuclear cores via pairwise interactions. The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coulombic as required to capture quantum characteristics. As proof of principle, the aufbau of atomic ions is described for diverse main group elements from the first three rows of the periodic table, using a single potential for interactions between electrons of like spin and another for electrons of unlike spin. The electrons of each spin are found to distribute themselves in a fashion akin to the major lobes of the hybrid atomic orbitals, suggesting a pointillist description of the electron density. The broader validity of the LEWIS• force field is illustrated by predicting the vibrational frequencies of diatomic and triatomic hydrogen species. Copyright © 2014 Wiley Periodicals, Inc.

  17. Low atomic number coating for XEUS silicon pore optics

    DEFF Research Database (Denmark)

    Lumb, D.H.; Cooper-Jensen, Carsten P.; Krumrey, M.

    2008-01-01

    We describe a set of measurements on coated silicon substrates that are representative of the material to be used for the XEUS High Performance Pore Optics (HPO) technology. X-ray angular reflectance measurements at 2.8 and 8 keV, and energy scans of reflectance at a fixed angle representative...... of XEUS graze angles are presented. Reflectance is significantly enhanced for low energies when a low atomic number over-coating is applied. Modeling of the layer thicknesses and roughness is used to investigate the dependence on the layer thicknesses, metal and over coat material choices. We compare...... the low energy effective area increase that could be achieved with an optimized coating design....

  18. Dynamics of a single-atom electron pump

    Science.gov (United States)

    van der Heijden, J.; Tettamanzi, G. C.; Rogge, S.

    2017-01-01

    Single-electron pumps based on isolated impurity atoms have recently been experimentally demonstrated. In these devices the Coulomb potential of an atom creates a localised electron state with a large charging energy and considerable orbital level spacings, enabling robust charge capturing processes. In contrast to the frequently used gate-defined quantum dot pumps, which experience a strongly time-dependent potential, the confinement potential in these single-atom pumps is hardly affected by the periodic driving of the system. Here we describe the behaviour and performance of an atomic, single parameter, electron pump. This is done by considering the loading, isolating and unloading of one electron at the time, on a phosphorous atom embedded in a silicon double gate transistor. The most important feature of the atom pump is its very isolated ground state, which is populated through the fast loading of much higher lying excited states and a subsequent fast relaxation process. This leads to a substantial increase in pumping accuracy, and is opposed to the adverse role of excited states observed for quantum dot pumps due to non-adiabatic excitations. The pumping performance is investigated as a function of dopant position, revealing a pumping behaviour robust against the expected variability in atomic position. PMID:28295055

  19. Quantitative high-resolution transmission electron microscopy of single atoms.

    Science.gov (United States)

    Gamm, Björn; Blank, Holger; Popescu, Radian; Schneider, Reinhard; Beyer, André; Gölzhäuser, Armin; Gerthsen, Dagmar

    2012-02-01

    Single atoms can be considered as the most basic objects for electron microscopy to test the microscope performance and basic concepts for modeling image contrast. In this work high-resolution transmission electron microscopy was applied to image single platinum, molybdenum, and titanium atoms in an aberration-corrected transmission electron microscope. The atoms are deposited on a self-assembled monolayer substrate that induces only negligible contrast. Single-atom contrast simulations were performed on the basis of Weickenmeier-Kohl and Doyle-Turner form factors. Experimental and simulated image intensities are in quantitative agreement on an absolute intensity scale, which is provided by the vacuum image intensity. This demonstrates that direct testing of basic properties such as form factors becomes feasible.

  20. Electron quantum dynamics in atom-ion interaction.

    Science.gov (United States)

    Sabzyan, H; Jenabi, M J

    2016-04-07

    Electron transfer (ET) process and its dependence on the system parameters are investigated by solving two-dimensional time-dependent Schrödinger equation numerically using split operator technique. Evolution of the electron wavepacket occurs from the one-electron species hydrogen atom to another bare nucleus of charge Z > 1. This evolution is quantified by partitioning the simulation box and defining regional densities belonging to the two nuclei of the system. It is found that the functional form of the time-variations of these regional densities and the extent of ET process depend strongly on the inter-nuclear distance and relative values of the nuclear charges, which define the potential energy surface governing the electron wavepacket evolution. Also, the initial electronic state of the single-electron atom has critical effect on this evolution and its consequent (partial) electron transfer depending on its spreading extent and orientation with respect to the inter-nuclear axis.

  1. Recent progress in electron scattering from atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Brunger, M. J. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia); Buckman, S. J. [Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur, Malaysia and Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Sullivan, J. P.; Palihawadana, P. [Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Chiari, L.; Pettifer, Z. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Lopes, M. C. A. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Duque, H. V. [Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Masin, Z.; Gorfinkiel, J. D. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes, MK7 6AA (United Kingdom); Garcia, G. [Instituto de Fisica Fundamental, CSIC, Madrid E-28006 (Spain); Hoshino, M.; Tanaka, H. [Department of Physics, Sophia University, Tokyo, 102-8554 (Japan); Limão-Vieira, P. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2014-03-05

    We present and discuss recent results, both experimental and theoretical (where possible), for electron impact excitation of the 3s[3/2 ]{sub 1} and 3s′[1/2 ]{sub 1} electronic states in neon, elastic electron scattering from the structurally similar molecules benzene, pyrazine, and 1,4-dioxane and excitation of the electronic states of the important bio-molecule analogue α-tetrahydrofurfuryl alcohol. While comparison between theoretical and experimental results suggests that benchmarked cross sections for electron scattering from atoms is feasible in the near-term, significant further theoretical development for electron-molecule collisions, particularly in respect to discrete excitation processes, is still required.

  2. A Mnemonic Method for Assigning the Electronic Configurations of Atoms

    Science.gov (United States)

    Iza, Nerea; Gil, Manuel

    1995-11-01

    A simple mnemonic method for predicting electronic configurations of the majority of the elements of the Periodic Table is shown. With this device it is necessary only to draw a linear diagram for "building up" the electronic configurations of atoms. The advantages and limitations of the method are considered.

  3. NOx reduction by electron beam-produced nitrogen atom injection

    Science.gov (United States)

    Penetrante, Bernardino M.

    2002-01-01

    Deactivated atomic nitrogen generated by an electron beam from a gas stream containing more than 99% N.sub.2 is injected at low temperatures into an engine exhaust to reduce NOx emissions. High NOx reduction efficiency is achieved with compact electron beam devices without use of a catalyst.

  4. [Measurement of atomic number of alkali vapor and pressure of buffer gas based on atomic absorption].

    Science.gov (United States)

    Zheng, Hui-jie; Quan, Wei; Liu, Xiang; Chen, Yao; Lu, Ji-xi

    2015-02-01

    High sensitivitymagnetic measurementscanbe achieved by utilizing atomic spinmanipulation in the spin-exchange-relaxation-free (SERF) regime, which uses an alkali cell as a sensing element. The atomic number density of the alkali vapor and the pressure of the buffer gasare among the most important parameters of the cell andrequire accurate measurement. A method has been proposed and developedto measure the atomic number density and the pressure based on absorption spectroscopy, by sweeping the absorption line and fittingthe experiment data with a Lorentzian profile to obtainboth parameters. Due to Doppler broadening and pressure broadening, which is mainly dominated by the temperature of the cell and the pressure of buffer gas respectively, this work demonstrates a simulation of the errorbetween the peaks of the Lorentzian profile and the Voigt profile caused by bothfactors. The results indicates that the Doppler broadening contribution is insignificant with an error less than 0.015% at 313-513 K for a 4He density of 2 amg, and an error of 0.1% in the presence of 0.6-5 amg at 393 K. We conclude that the Doppler broadening could be ignored under above conditions, and that the Lorentzianprofile is suitably applied to fit the absorption spectrumobtainingboth parameters simultaneously. In addition we discuss the resolution and the instability due to thelight source, wavelength and the temperature of the cell. We find that the cell temperature, whose uncertainty is two orders of magnitude larger than the instability of the light source and the wavelength, is one of the main factors which contributes to the error.

  5. PREFACE: XXVIth International Conference on Photonic, Electronic and Atomic Collisions

    Science.gov (United States)

    Orel, Ann; Starace, Anthony F.; Nikolić, Dragan; Berrah, Nora; Gorczyca, Thomas W.; Kamber, Emanuel Y.; Tanis, John A.

    2009-12-01

    The XXVIth International Conference on Photonic, Electronic and Atomic Collisions was held on the campus of Western Michigan University (WMU) in Kalamazoo during 22-28 July 2009. Kalamazoo, the home of a major state university amid pleasant surroundings, was a delightful place for the conference. The 473 scientific participants, 111 of whom were students, had many fruitful discussions and exchanges that contributed to the success of the conference. Participants from 43 countries made the conference truly international in scope. The 590 abstracts that were presented on the first four days formed the heart of the conference and provided ample opportunity for discussion. This change, allowing the conference to end with invited talks, was a departure from the format used at previous ICPEAC gatherings in which the conferences ended with a poster session. The abstracts were split almost equally between the three main conference areas, i.e., photonic, electronic, and atomic collisions, and the posters were distributed across the days of the conference so that approximately equal numbers of abstracts in the different areas were scheduled for each day. Of the total number of presented abstracts, 517 of these are included in this proceedings volume, the first time that abstracts have been published by ICPEAC. There were 5 plenary lectures covering the different areas of the conference: Paul Corkum (University of Ottawa) talked on attosecond physics with atoms and molecules, Serge Haroche (Collège de France) on non-destructive photon counting, Toshiyuki Azuma (Tokyo Metropolitan University) on resonant coherent excitation of highly-charged ions in crystals, Eva Lindroth (Stockholm University) on atomic structure effects, and Alfred Müller (Justus Liebig University) on resonance phenomena in electron- and photon-ion collisions. Two speakers gave very illuminating public lectures that drew many people from the local area, as well as conference participants: Patricia Dehmer

  6. The electronic structure of small nickel atom clusters

    Science.gov (United States)

    Basch, Harold; Newton, M. D.; Moskowitz, J. W.

    1980-11-01

    The ground state electronic structure of small nickel atom clusters (Nin, n=1-6) has been calculated using the ab initio effective core potential self-consistent field (SCF) method in a Gaussian expansion basis. The electronic configuration of the nickel atoms in the clusters is found to be very close to 3d94s1. The ground state electronic configurations for Nin generally have n unpaired 3d electrons in molecular orbitals (MO's) spanning the same irreducible representations as the 4s atomic orbitals while the n 4s electrons fill their MO's in accord with a simple three-dimensional Hückel model with overlap. Exceptions to this description are found in the cases of linear systems where the 3d holes prefer δ over σ symmetry and in octahedral Ni6 where a different preferred set of 3d holes is obtained. The SCF ground state wave functions correspond roughly to a model in which the 3d electrons can be viewed as weakly interacting localized 3d9 units. The clusters are bound together primarily by the 4s electrons with the 4p orbital contribution increasing in importance with cluster size and dimensionality. The binding energy per nickel atom generally increases as the size of the cluster increases, although at six atoms this quantity has not yet converged with cluster size. The density of states diagram for the occupied one electron energy levels in Ni6 is found to be very different from the corresponding types of diagrams obtained in the muffin tin (MT)-Xα method for small nickel atom clusters. This difference is examined in detail, with consideration given to the effects of relaxation energy and to the different orbital level filling criteria used in the two methods.

  7. The effective atomic number for gamma ray interactions with heavy metal oxide glasses

    DEFF Research Database (Denmark)

    Manohara, S. R.; Hanagodimath, S.M.; Gerward, Leif

    2010-01-01

    The effective atomic number, Z(eff), and the effective electron density, N-el,N-eff, have been calculated at photon energies from 1 keV to 100 GeV for CaO-SrO-B2O3, ZnO-PbO-B2O3, and CdO-PbO-B2O3 glasses with potential applications as gamma ray shielding materials. Appreciable variations are noted...... for all parameters by changing the chemical composition and the photon energy. The calculated parameters are compared with experimental data wherever possible. Comparisons are also made with the single-valued effective atomic number given by the program XMuDat. Finally, it is concluded that lead oxide...... glasses have gamma ray shielding properties comparable with standard shielding materials, such as concrete....

  8. Effective atomic numbers for CoCuNi alloys using transmission experiments

    Energy Technology Data Exchange (ETDEWEB)

    Icelli, Orhan [Department of Physics Education, Education Faculty of Erzincan, Atatuerk University, Erzincan (Turkey)]. E-mail: orhan_icelli@hotmail.com; Erzeneoglu, Salih [Department of Physics, Faculty of Sciences, Atatuerk University, Erzurum (Turkey); Karahan, I.H. [Department of Physics, Sciences Faculty of Kilis, Gaziantes University, Kilis (Turkey); Cankaya, Gueven [Department of Physics, Faculty of Sciences, Gaziosmanpasa University, Tokat (Turkey)

    2005-04-01

    Effective atomic numbers for CuCoNi alloys against changing Ni contents were measured in the X-ray energy range from 15.746 to 40.930 keV. The gamma rays emitted a {sup 241}Am point source have been send on absorbers to be used transmission arrangement. The X-rays were counted by a Si(Li) detector with a resolution of 160 eV at 5.9 keV. The compositions of the Ni films were determined to be 0.03, 0.47, 0.62, 1.23, 1.22 and 1.6 by a scanning electron microscopy in CuCoNi alloys prepared against changing Ni contents. CoCuNi alloy films were prepared with an electrodeposition technique. Also, the total effective atomic numbers of each alloy were estimated using mixture rule. The measured values were compared with estimated values for alloys.

  9. D-state Rydberg electrons interacting with ultracold atoms

    Energy Technology Data Exchange (ETDEWEB)

    Krupp, Alexander Thorsten

    2014-10-02

    This thesis was established in the field of ultracold atoms where the interaction of highly excited D-state electrons with rubidium atoms was examined. This work is divided into two main parts: In the first part we study D-state Rydberg molecules resulting from the binding of a D-state Rydberg electron to a ground state rubidium atom. We show that we can address specific rovibrational molecular states by changing our laser detuning and thus create perfectly aligned axial or antialigned toroidal molecules, in good agreement with our theoretical calculations. Furthermore the influence of the electric field on the Rydberg molecules was investigated, creating novel states which show a different angular dependence and alignment. In the second part of this thesis we excite single D-state Rydberg electrons in a Bose-Einstein condensate. We study the lifetime of these Rydberg electrons, the change of the shape of our condensate and the atom losses in the condensate due to this process. Moreover, we observe quadrupolar shape oscillations of the whole condensate created by the consecutive excitation of Rydberg atoms and compare all results to previous S-state measurements. In the outlook we propose a wide range of further experiments including the proposal of imaging a single electron wavefunction by the imprint of its orbit into the Bose-Einstein condensate.

  10. Atomic Imaging Using Secondary Electrons in a Scanning Transmission Electron Microscope: Experimental Observations and Possible Mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Su, D.; Inada, H.; Egerton, R.F.; Konno, M.; Wua, L.; Ciston, J.; Wall, J.; Zhu, Y.

    2011-11-11

    We report detailed investigation of high-resolution imaging using secondaryelectrons (SE) with a sub-nanometer probe in an aberration-corrected transmissionelectron microscope, Hitachi HD2700C. This instrument also allows us to acquire the corresponding annular dark-field (ADF) images both simultaneously and separately. We demonstrate that atomic SE imaging is achievable for a wide range of elements, from uranium to carbon. Using the ADF images as a reference, we studied the SE image intensity and contrast as functions of applied bias, atomic number, crystal tilt, and thickness to shed light on the origin of the unexpected ultrahigh resolution in SE imaging. We have also demonstrated that the SE signal is sensitive to the terminating species at a crystal surface. Apossiblemechanism for atomic-scale SE imaging is proposed. The ability to image both the surface and bulk of a sample at atomic-scale is unprecedented, and can have important applications in the field of electron microscopy and materials characterization.

  11. MATERIALS WITH COMPLEX ELECTRONIC/ATOMIC STRUCTURES

    Energy Technology Data Exchange (ETDEWEB)

    D. M. PARKIN; L. CHEN; ET AL

    2000-09-01

    We explored both experimentally and theoretically the behavior of materials at stresses close to their theoretical strength. This involves the preparation of ultra fine scale structures by a variety of fabrication methods. In the past year work has concentrated on wire drawing of in situ composites such as Cu-Ag and Cu-Nb. Materials were also fabricated by melting alloys in glass and drawing them into filaments at high temperatures by a method known as Taylor wire technique. Cu-Ag microwires have been drawn by this technique to produce wires 10 {micro}m in diameter that consist of nanoscale grains of supersaturated solid solution. Organogels formed from novel organic gelators containing cholesterol tethered to squaraine dyes or trans-stilbene derivatives have been studied from several different perspectives. The two types of molecules are active toward several organic liquids, gelling in some cases at w/w percentages as low as 0.1. While relatively robust, acroscopically dry gels are formed in several cases, studies with a variety of probes indicate that much of the solvent may exist in domains that are essentially liquid-like in terms of their microenvironment. The gels have been imaged by atomic force microscopy and conventional and fluorescence microscopy, monitoring both the gelator fluorescence in the case of the stilbene-cholesterol gels and, the fluorescence of solutes dissolved in the solvent. Remarkably, our findings show that several of the gels are composed of similarly appearing fibrous structures visible at the nano-, micro-, and macroscale.

  12. Electron-impact ionization of atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Baertschy, Mark D. [Univ. of California, Davis, CA (United States)

    2000-02-01

    Since the invention of quantum mechanics, even the simplest example of collisional breakup in a system of charged particles, e- + H → H+ + e- + e+, has stood as one of the last unsolved fundamental problems in atomic physics. A complete solution requires calculating the energies and directions for a final state in which three charged particles are moving apart. Advances in the formal description of three-body breakup have yet to lead to a viable computational method. Traditional approaches, based on two-body formalisms, have been unable to produce differential cross sections for the three-body final state. Now, by using a mathematical transformation of the Schrodinger equation that makes the final state tractable, a complete solution has finally been achieved, Under this transformation, the scattering wave function can be calculated without imposing explicit scattering boundary conditions. This approach has produced the first triple differential cross sections that agree on an absolute scale with experiment as well as the first ab initio calculations of the single differential cross section.

  13. Elastic scattering of electrons from Rb, Cs and Fr atoms

    Science.gov (United States)

    Gangwar, R. K.; Tripathi, A. N.; Sharma, L.; Srivastava, R.

    2010-04-01

    Differential, integrated elastic, momentum-transfer and total cross sections as well as differential S, T and U spin parameters for scattering of electrons from rubidium, caesium and francium atoms in the incident energy range up to 300 eV are calculated using a relativistic Dirac equation. The projectile electron-target atom interaction is represented by both real and complex parameter-free optical potentials for obtaining the solution of a Dirac equation for scattered electrons. The Dirac-Fock wavefunctions have been used to represent the Rb, Cs and Fr target atoms. The results of differential cross sections and spin asymmetry parameter S for e-Rb and e-Cs have been compared with the available experimental and theoretical results. Detailed results are reported for the elastic scattering of electrons from the ground states of a francium atom for the first time in the wide range of incident electron energies. The results of electron-Fr elastic scattering show the similar features to those obtained in the case of e-Rb and e-Cs elastic scattering.

  14. Capturing atomic-scale carrier dynamics with electrons

    Science.gov (United States)

    Baum, Peter; Krausz, Ferenc

    2017-09-01

    Light-driven electronic motion unfolds on times as short as the cycle period of light and on length scales as small as the distance between two neighboring atoms in a molecule. Visualizing fundamental light-matter interactions therefore requires access to attosecond and picometer dimensions. Here we report on a potential unification of electron diffraction and microscopy with attosecond technology, which could provide a full space-time access to elementary electronic processes in matter and materials. We review recent progress in ultrafast diffraction and microscopy towards temporal resolutions approaching 10 fs by use of state-of-the-art microwave technology and discuss our latest findings on all-optical compression approaches for reaching sub-femtosecond, sub-optical-cycle resolution. Four-dimensional electron diffraction with attosecond-picometer resolution will access all dynamics outside the atomic core, offering an all-embracing insight into fundamental electron-nuclear dynamics of complex materials.

  15. Studying atomic structures by aberration-corrected transmission electron microscopy.

    Science.gov (United States)

    Urban, Knut W

    2008-07-25

    Seventy-five years after its invention, transmission electron microscopy has taken a great step forward with the introduction of aberration-corrected electron optics. An entirely new generation of instruments enables studies in condensed-matter physics and materials science to be performed at atomic-scale resolution. These new possibilities are meeting the growing demand of nanosciences and nanotechnology for the atomic-scale characterization of materials, nanosynthesized products and devices, and the validation of expected functions. Equipped with electron-energy filters and electron-energy-loss spectrometers, the new instruments allow studies not only of structure but also of elemental composition and chemical bonding. The energy resolution is about 100 milli-electron volts, and the accuracy of spatial measurements has reached a few picometers. However, understanding the results is generally not straightforward and only possible with extensive quantum-mechanical computer calculations.

  16. The Number of Atomic Models of Uncountable Theories

    OpenAIRE

    Ulrich, Douglas

    2016-01-01

    We show there exists a complete theory in a language of size continuum possessing a unique atomic model which is not constructible. We also show it is consistent with $ZFC + \\aleph_1 < 2^{\\aleph_0}$ that there is a complete theory in a language of size $\\aleph_1$ possessing a unique atomic model which is not constructible. Finally we show it is consistent with $ZFC + \\aleph_1 < 2^{\\aleph_0}$ that for every complete theory $T$ in a language of size $\\aleph_1$, if $T$ has uncountable atomic mod...

  17. Search for electron EDM with laser cooled radioactive atom

    Science.gov (United States)

    Inoue, T.; Arikawa, H.; Ezure, S.; Harada, K.; Hayamizu, T.; Ishikawa, T.; Itoh, M.; Kato, T.; Kawamura, H.; Nataraj, H. S.; Sato, T.; Aoki, T.; Furukawa, T.; Hatakeyama, A.; Hatanaka, K.; Imai, K.; Murakami, T.; Shimizu, Y.; Wakasa, T.; Yoshida, H. P.; Sakemi, Y.

    2013-05-01

    The permanent electric dipole moment (EDM) of the elementary particle has the sensitivity to the CP violation in the theories beyond the standard model (SM). The search for the EDM constitutes the stringent test to discriminate between the SM and beyond it. We plan to perform the electron EDM search by using the laser cooled francium (Fr) atom which has the largest enhancement factor of the electron EDM in the alkali atoms. In this paper, the present status of the laser cooled Fr factory that is being constructed at Cyclotron and Radioisotope Center (CYRIC), Tohoku University are reported.

  18. Atomic and free electrons in a strong light field

    CERN Document Server

    Fedorov, Mikhail V

    1997-01-01

    This book presents and describes a series of unusual and striking strong-field phenomena concerning atoms and free electrons. Some of these phenomena are: multiphoton stimulated bremsstrahlung, free-electron lasers, wave-packet physics, above-threshold ionization, and strong-field stabilization in Rydberg atoms. The theoretical foundations and causes of the phenomena are described in detail, with all the approximations and derivations discussed. All the known and relevant experiments are described too, and their results are compared with those of the existing theoretical models.An extensive ge

  19. Electron capture by fluorinated fullerene anions in collisions with Xe atoms

    DEFF Research Database (Denmark)

    Boltalina, OV; Hvelplund, P; Jørgensen, Thomas J. D.

    2000-01-01

    Electron capture by 50-keV fluorinated fullerene anions (C60Fn- 18atoms, The relative importance of nondissociative vs dissociative electron capture was found to depend strongly on the ion pro...... production method and on the number of attached F atoms. The absolute size of the cross section similar to 10(-16) cm(2) has been modeled within the over-the-barrier model......Electron capture by 50-keV fluorinated fullerene anions (C60Fn- 18atoms, The relative importance of nondissociative vs dissociative electron capture was found to depend strongly on the ion...

  20. Local enhancement of radiation dose by using high atomic number materials with high energy photon beam

    Science.gov (United States)

    Alkhatib, Ahmad Khaled

    The goal of treatment planning in radiation therapy is to maximize the absorbed dose in abnormal cells and minimize the dose in normal cells. It is long established that the probability of pair production interactions (converting photon to electron and positron see chapter II) increases with the increase of the photon energy above a 1.02 MV threshold and with the square of the atomic number of the medium. In this work I tried to locally enhance the absorbed dose by using both a high energy photon beam and high Z material (Gold foils), to observe the effect of the secondary electrons that are produced in the high z material (gold) with high energy photons (end point energy 25MV). To observe the range of these secondary electrons, I changed the gap between two gold foils. I studied also the effect of varying the thickness of both gold foils. To verify the dependence of the atomic number (Z) I repeated the measurements with two Aluminum foils, and to observe the effect of The Higher photon energy I used a range of photon beams with end point energies 6, 10, 15, 18 and 25 MV. I used Monte Carlo code to confirm the result. The calculated dose enhancements from the simulation were in general 5% higher the measured values.

  1. Extraction dynamics of electrons from magneto-optically trapped atoms

    Science.gov (United States)

    Fedchenko, Olena; Chernov, Sergii; McCulloch, Andrew; Vielle-Grosjean, Mélissa; Comparat, Daniel; Schönhense, Gerd

    2017-07-01

    Pulsed photoionization of laser-cooled atoms in a magneto-optical trap (MOT) has the potential to create cold electron beams of few meV bandwidths and few ps pulse lengths. Such a source would be highly attractive for the study of fast low-energy processes like coherent phonon excitation. To study the suitability of MOT-based sources for the production of simultaneously cold and fast electrons, we study the photoionization dynamics of trapped Cs atoms. A momentum-microscope-like setup with a delay-line detector allows for the simultaneous measurement of spatial and temporal electron distributions. The measured patterns are complex, due to the Lorentz force inducing spiral trajectories. Ray-tracing simulations reproduce the main features. We find that the production of electron bunches with bandwidths of a few meV is straightforward; however, pulses in the ps-range are more demanding and require beam blanking or partial blocking.

  2. Laser Assisted Free-Free Transition in Electron - Atom Collision

    Science.gov (United States)

    Sinha, C.; Bhatia, A. K.

    2011-01-01

    Free-free transition is studied for electron-Hydrogen atom system in ground state at very low incident energies in presence of an external homogeneous, monochromatic and linearly polarized laser field. The incident electron is considered to be dressed by the laser in a non perturbative manner by choosing the Volkov solutions in both the channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the effect of electron exchange, short range as well as of the long range interactions. Laser assisted differential as well as elastic total cross sections are calculated for single photon absorption/emission in the soft photon limit, the laser intensity being much less than the atomic field intensity. A strong suppression is noted in the laser assisted cross sections as compared to the field free situations. Significant difference is noted in the singlet and the triplet cross sections.

  3. Atom-Optical Analogs of Electronic Components and Devices

    Science.gov (United States)

    Pepino, R. A.; Cooper, J.; Anderson, D. Z.; Holland, M. J.

    The research program known as Atomtronics aims to create one-to-one analogs of electronic components and devices with ultracold atoms trapped in periodic potentials. Such an analogy can be realized with reservoirs of neutral, ultracold atoms connected to optical lattices. Due to their highly tunable band structure, the lattices can be tailored to create resonances between certain states of the system. This allows atomic transport through specific dynamical pathways of the system, while minimizing transport through others. In this presentation, a quantum master equation approach is outlined for treating the problem of two or more reservoirs of ultracold atoms, with arbitrary chemical potentials, connected to optical lattice configurations. The formalism is quite general and readily lends itself to the theoretical study of transport phenomena in open atomic systems. This theoretical approach is applied to atomtronic systems, demonstrating how certain custom lattices can mimic the behavior of the electronic semiconductor diode, field effect-transistor, and bipolar junction transistor (BJT). Logic elements, such as AND and OR gates are constructed by taking two atomtronic BJTs and combining them in a manner similar to that of conventional electronics. This is promising since it is possible that we may join basic atomtronic components to construct elementary logic devices in a fully quantum mechanical system.

  4. Nano Electronics on Atomically Controlled van der Waals Quantum Heterostructures

    Science.gov (United States)

    2015-03-30

    Final 3. DATES COVERED (From - To) 14 Aug 13 to 13 Feb 15 4. TITLE AND SUBTITLE Nano Electronics on Atomically Controlled van der Waals ...dimensional (2D) van der Waals (vdW) materials for the realization of novel quantum electronic states. We employed molecular beam epitaxy (MBE) combined with...junctions that allowed to study transport across the van der Waals interface between the conductor and superconductor. Our observation of gate tunable

  5. Contacting nanowires and nanotubes with atomic precision for electronic transport

    KAUST Repository

    Qin, Shengyong

    2012-01-01

    Making contacts to nanostructures with atomic precision is an important process in the bottom-up fabrication and characterization of electronic nanodevices. Existing contacting techniques use top-down lithography and chemical etching, but lack atomic precision and introduce the possibility of contamination. Here, we report that a field-induced emission process can be used to make local contacts onto individual nanowires and nanotubes with atomic spatial precision. The gold nano-islands are deposited onto nanostructures precisely by using a scanning tunneling microscope tip, which provides a clean and controllable method to ensure both electrically conductive and mechanically reliable contacts. To demonstrate the wide applicability of the technique, nano-contacts are fabricated on silicide atomic wires, carbon nanotubes, and copper nanowires. The electrical transport measurements are performed in situ by utilizing the nanocontacts to bridge the nanostructures to the transport probes. © 2012 American Institute of Physics.

  6. Atomic and electronic structure of exfoliated black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J. [Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2015-11-15

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

  7. Atomic and Electronic Structure of Polar Oxide Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Gajdardziska-Josifovska, Marija [University of Wisconsin Milwaukee

    2014-01-17

    In this project we developed fundamental understanding of atomic and electronic mechanisms for stabilization of polar oxide interfaces. An integrated experimental and theoretical methodology was used to develop knowledge on this important new class of ionic materials with limited dimensionality, with implications for multiple branches of the basic and applied energy sciences.

  8. DFT reactivity indices in confined many-electron atoms + ∫

    Indian Academy of Sciences (India)

    Unknown

    *For correspondence. DFT reactivity indices in confined many-electron atoms. JORGE GARZA1,*, RUBICELIA VARGAS1,*, NORBERTO AQUINO2 and K D SEN3. 1Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma. Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina ...

  9. On the spectrum of secondary electrons emitted during nuclear $\\beta^{-}$-decay in few-electron atoms

    CERN Document Server

    Frolov, Alexei M

    2015-01-01

    Ionization of light atoms and ions during nuclear $\\beta^{-}$-decay is considered. We determine the velocity/momentum spectrum of secondary electrons emitted during nuclear $\\beta^{-}$-decay in one-electron tritium atom. The same method can be applied to describe velocity/momentum distributions of secondary electrons emitted from $\\beta^{-}$-decaying few-electron atoms and molecules.

  10. Numerical Studies of Collective Phenomena in Two-Dimensional Electron and Cold Atom Systems

    Energy Technology Data Exchange (ETDEWEB)

    Rezayi, Edward

    2013-07-25

    Numerical calculations were carried out to investigate a number of outstanding questions in both two-dimensional electron and cold atom systems. These projects aimed to increase our understanding of the properties of and prospects for non-Abelian states in quantum Hall matter.

  11. Variational methods in electron-atom scattering theory

    CERN Document Server

    Nesbet, Robert K

    1980-01-01

    The investigation of scattering phenomena is a major theme of modern physics. A scattered particle provides a dynamical probe of the target system. The practical problem of interest here is the scattering of a low­ energy electron by an N-electron atom. It has been difficult in this area of study to achieve theoretical results that are even qualitatively correct, yet quantitative accuracy is often needed as an adjunct to experiment. The present book describes a quantitative theoretical method, or class of methods, that has been applied effectively to this problem. Quantum mechanical theory relevant to the scattering of an electron by an N-electron atom, which may gain or lose energy in the process, is summarized in Chapter 1. The variational theory itself is presented in Chapter 2, both as currently used and in forms that may facilitate future applications. The theory of multichannel resonance and threshold effects, which provide a rich structure to observed electron-atom scattering data, is presented in Cha...

  12. Atomic and Electronic Structure of Defects in Semiconductors.

    Science.gov (United States)

    1983-08-01

    Ultramicroscopy, (1981) Vol 7, p. 59-64. 3. "Electron Energy Loss Spectroscopy as a probe of the Local Atomic Environment" O.L. Krivanek , M.M. Disko, J...Electron Energy-Loss Spectra, M.M. Disko, O.L. Krivanek and P. Rez, Phys. Rev. B15, #6, p. 4252 (1982). 8. "Electronic Structure of the Unreconstructed 30...and Preliminary Orientation Depencence Results" M. Disko, 0. Krivanek and J.C.H. Spence, Proc. EMSA, 1981. G.W. Bailey, Ed, Claitors Publishing Division

  13. Structure of the electron momentum density of atomic systems

    Energy Technology Data Exchange (ETDEWEB)

    Romera, E.; Dehesa, J.S. [Granada Univ. (Spain). Dept. de Fisica Moderna; Koga, T. [Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050 (Japan)

    1997-12-01

    The present paper addresses the controversial problem on the nonmonotonic behavior of the spherically-averaged momentum density {gamma}(p) observed previously for some ground-state atoms based on the Roothaan-Hartree-Fock (RHF) wave functions of Clementi and Roetti. Highly accurate RHF wave functions of Koga et al. are used to study the existence of extrema in the momentum density {gamma}(p) of all the neutral atoms from hydrogen to xenon. Three groups of atoms are clearly identified according to the nonmonotonicity parameter {mu}, whose value is either equal to, larger, or smaller than unity. Additionally, it is found that the function p{sup -{alpha}} {gamma}(p) is (i) monotonically decreasing from the origin for {alpha}{>=}0.75, (ii) convex for {alpha}{>=}1.35, and (iii) logarithmically convex for {alpha}{>=}3.64 for all the neutral atoms with nuclear charges Z = 1-54. Finally, these monotonicity properties are applied to derive simple yet general inequalities which involve three momentum moments left angle p{sup t} right angle. These inequalities not only generalize similar inequalities reported so far but also allow us to correlate some fundamental atomic quantities, such as the electron-electron repulsion energy and the peak height of Compton profile, in a simple manner. (orig.) 40 refs.

  14. An extension of the Eisberg-Resnick treatment for electron energies in many-electron atoms

    Science.gov (United States)

    Whitaker, M. A. B.; Bennett, I.

    1989-03-01

    Eisberg and Resnick present a simple argument for the energy of an electron in a multielectron atom using the concept of shielding from electrons in inner shells. The results of such a treatment are unfortunately confined so as to be out of range of experimental values. Here, the effect of electrons in outer shells is included, and, in the nonrelativistic region, energies are obtained for electrons in the first and second shells in reasonable agreement with experiment.

  15. Atom-counting in High Resolution Electron Microscopy:TEM or STEM - That's the question.

    Science.gov (United States)

    Gonnissen, J; De Backer, A; den Dekker, A J; Sijbers, J; Van Aert, S

    2017-03-01

    In this work, a recently developed quantitative approach based on the principles of detection theory is used in order to determine the possibilities and limitations of High Resolution Scanning Transmission Electron Microscopy (HR STEM) and HR TEM for atom-counting. So far, HR STEM has been shown to be an appropriate imaging mode to count the number of atoms in a projected atomic column. Recently, it has been demonstrated that HR TEM, when using negative spherical aberration imaging, is suitable for atom-counting as well. The capabilities of both imaging techniques are investigated and compared using the probability of error as a criterion. It is shown that for the same incoming electron dose, HR STEM outperforms HR TEM under common practice standards, i.e. when the decision is based on the probability function of the peak intensities in HR TEM and of the scattering cross-sections in HR STEM. If the atom-counting decision is based on the joint probability function of the image pixel values, the dependence of all image pixel intensities as a function of thickness should be known accurately. Under this assumption, the probability of error may decrease significantly for atom-counting in HR TEM and may, in theory, become lower as compared to HR STEM under the predicted optimal experimental settings. However, the commonly used standard for atom-counting in HR STEM leads to a high performance and has been shown to work in practice. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Three-dimensional atomic models from a single projection using Z-contrast imaging: verification by electron tomography and opportunities.

    Science.gov (United States)

    De Backer, A; Jones, L; Lobato, I; Altantzis, T; Goris, B; Nellist, P D; Bals, S; Van Aert, S

    2017-06-29

    In order to fully exploit structure-property relations of nanomaterials, three-dimensional (3D) characterization at the atomic scale is often required. In recent years, the resolution of electron tomography has reached the atomic scale. However, such tomography typically requires several projection images demanding substantial electron dose. A newly developed alternative circumvents this by counting the number of atoms across a single projection. These atom counts can be used to create an initial atomic model with which an energy minimization can be applied to obtain a relaxed 3D reconstruction of the nanoparticle. Here, we compare, at the atomic scale, this single projection reconstruction approach with tomography and find an excellent agreement. This new approach allows for the characterization of beam-sensitive materials or where the acquisition of a tilt series is impossible. As an example, the utility is illustrated by the 3D atomic scale characterization of a nanodumbbell on an in situ heating holder of limited tilt range.

  17. Quantitative atomic resolution mapping using high-angle annular dark field scanning transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Van Aert, S., E-mail: sandra.vanaert@ua.ac.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Verbeeck, J. [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Erni, R. [National Center for Electron Microscopy, Ernest Orlando Lawrence Berkeley National Laboratory, 1 Cyclotron Road, MS 72R0150, Berkeley, CA 94720 (United States); Bals, S. [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Luysberg, M. [Institute of Solid State Research and Ernst Ruska Center for Microscopy and Spectroscopy with Electrons, Helmholtz Research Center Juelich, 52425 Juelich (Germany); Dyck, D. Van; Tendeloo, G. Van [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)

    2009-09-15

    A model-based method is proposed to relatively quantify the chemical composition of atomic columns using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) images. The method is based on a quantification of the total intensity of the scattered electrons for the individual atomic columns using statistical parameter estimation theory. In order to apply this theory, a model is required describing the image contrast of the HAADF STEM images. Therefore, a simple, effective incoherent model has been assumed which takes the probe intensity profile into account. The scattered intensities can then be estimated by fitting this model to an experimental HAADF STEM image. These estimates are used as a performance measure to distinguish between different atomic column types and to identify the nature of unknown columns with good accuracy and precision using statistical hypothesis testing. The reliability of the method is supported by means of simulated HAADF STEM images as well as a combination of experimental images and electron energy-loss spectra. It is experimentally shown that statistically meaningful information on the composition of individual columns can be obtained even if the difference in averaged atomic number Z is only 3. Using this method, quantitative mapping at atomic resolution using HAADF STEM images only has become possible without the need of simultaneously recorded electron energy loss spectra.

  18. Reaction dynamics of electronically excited alkali atoms with simple molecules

    Energy Technology Data Exchange (ETDEWEB)

    Weiss, P.S.; Mestdagh, J.; Schmidt, H.; Vernon, M.F. Covinsky, M.H.; Balko, B.A.; Lee, Y.T.

    1985-09-01

    The reactions of electronically excited sodium atoms with simple molecules have been studied in crossed molecular beams experiments. Electronically excited Na(3/sup 2/P/sub 3/2/,4/sup 2/D/sub 5/2/, and 5/sup 2/S/sub 1/2) were produced by optical pumping using single frequency dye lasers. The effects of the symmetry, and the orientation and alignment of the excited orbital on the chemical reactivity, and detailed information on the reaction dynamics were derived from measurements of the product angular and velocity distributions.

  19. Reaction dynamics of electronically excited alkali atoms with simpler molecules

    Science.gov (United States)

    Weiss, P. S.; Mestdagh, J. M.; Schmidt, H.; Vernon, M. F.; Covinsky, M. H.; Balko, B. A.; Lee, Y. T.

    1985-05-01

    The reactions of electronically excited sodium atoms with simple molecules have been studied in crossed molecular beams experiments. Electronically excited Na(3(2)P(sub 3/2), 4(2)D(sub 5/2), and 5(2)S(sub 1/2) were produced by optical pumping using single frequency dye lasers. The effects of the symmetry, and the orientation and alignment of the excited orbital on the chemical reactivity, and detailed information on the reaction dynamics were derived from measurements of the product angular and velocity distributions.

  20. Electron Cryomicroscopy of Viruses at Near-Atomic Resolutions.

    Science.gov (United States)

    Kaelber, Jason T; Hryc, Corey F; Chiu, Wah

    2017-09-29

    Recently, dozens of virus structures have been solved to resolutions between 2.5 and 5.0 Å by means of electron cryomicroscopy. With these structures we are now firmly within the "atomic age" of electron cryomicroscopy, as these studies can reveal atomic details of protein and nucleic acid topology and interactions between specific residues. This improvement in resolution has been the result of direct electron detectors and image processing advances. Although enforcing symmetry facilitates reaching near-atomic resolution with fewer particle images, it unfortunately obscures some biologically interesting components of a virus. New approaches on relaxing symmetry and exploring structure dynamics and heterogeneity of viral assemblies have revealed important insights into genome packaging, virion assembly, cell entry, and other stages of the viral life cycle. In the future, novel methods will be required to reveal yet-unknown structural conformations of viruses, relevant to their biological activities. Ultimately, these results hold the promise of answering many unresolved questions linking structural diversity of viruses to their biological functions.

  1. Computer simulation of electronic excitation in atomic collision cascades

    Energy Technology Data Exchange (ETDEWEB)

    Duvenbeck, A.

    2007-04-05

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  2. Mass attenuation coefficients and effective atomic numbers of biological compounds for gamma ray interactions

    Science.gov (United States)

    Gaikwad, Dhammajyot Kundlik; Pawar, Pravina P.; Selvam, T. Palani

    2017-09-01

    The mass attenuation coefficients (μ/ρ) for some enzymes, proteins, amino acids and fatty acids were measured at 122, 356, 511, 662, 1170, 1275 and 1330 keV photon energies, by performing transmission experiments using 57Co, 133Ba, 137Cs, 60Co and 22Na sources collimated to produce 0.52 cm diameter beams. A NaI (Tl) scintillation detector with energy resolution 8.2% at 663 keV was used for detection. The experimental values of (μ/ρ) were then used to determine the atomic cross section (σa), electronic cross section (σe), effective atomic number (Zeff) and electron density (Neff). It was observed that (μ/ρ), σa and σe decrease initially and then tends to be almost constant at higher energies. Values of Zeff and Neff were observed roughly constant with energy. The deviations in experimental results of radiological parameters were believed to be affected by physical and chemical environments. Experimental results of radiological parameters were observed in good agreement with WinXCom values.

  3. Fabrication of electron beam deposited tip for atomic-scale atomic force microscopy in liquid.

    Science.gov (United States)

    Miyazawa, K; Izumi, H; Watanabe-Nakayama, T; Asakawa, H; Fukuma, T

    2015-03-13

    Recently, possibilities of improving operation speed and force sensitivity in atomic-scale atomic force microscopy (AFM) in liquid using a small cantilever with an electron beam deposited (EBD) tip have been intensively explored. However, the structure and properties of an EBD tip suitable for such an application have not been well-understood and hence its fabrication process has not been established. In this study, we perform atomic-scale AFM measurements with a small cantilever and clarify two major problems: contaminations from a cantilever and tip surface, and insufficient mechanical strength of an EBD tip having a high aspect ratio. To solve these problems, here we propose a fabrication process of an EBD tip, where we attach a 2 μm silica bead at the cantilever end and fabricate a 500-700 nm EBD tip on the bead. The bead height ensures sufficient cantilever-sample distance and enables to suppress long-range interaction between them even with a short EBD tip having high mechanical strength. After the tip fabrication, we coat the whole cantilever and tip surface with Si (30 nm) to prevent the generation of contamination. We perform atomic-scale AFM imaging and hydration force measurements at a mica-water interface using the fabricated tip and demonstrate its applicability to such an atomic-scale application. With a repeated use of the proposed process, we can reuse a small cantilever for atomic-scale measurements for several times. Therefore, the proposed method solves the two major problems and enables the practical use of a small cantilever in atomic-scale studies on various solid-liquid interfacial phenomena.

  4. Double-atomic layer of Tl on Si(111): Atomic arrangement and electronic properties

    Science.gov (United States)

    Mihalyuk, Alexey N.; Bondarenko, Leonid V.; Tupchaya, Alexandra Y.; Gruznev, Dimitry V.; Chou, Jyh-Pin; Hsing, Cheng-Rong; Wei, Ching-Ming; Zotov, Andrey V.; Saranin, Alexander A.

    2018-02-01

    Metastable double-atomic layer of Tl on Si(111) has recently been found to display interesting electric properties, namely superconductivity below 0.96 K and magnetic-field-induced transition into an insulating phase intermediated by a quantum metal state. In the present work, using a set of experimental techniques, including low-energy electron diffraction, scanning tunneling microscopy, angle-resolved photoelectron spectroscopy, in a combination with density-functional-theory calculations, we have characterized atomic and electronic properties of the Tl double layer on Si(111). The double Tl layer has been concluded to contain ∼ 2.4 monolayer of Tl. A top Tl layer has a '1 × 1' basic structure and displays 6 × 6 moiré pattern which originates from various residence sites of Tl atoms. Upon cooling below ∼ 140 K, the 6 × 6 moiré pattern changes to that having a 6√{ 3} × 6√{ 3} periodicity. However, the experimentally determined electron band dispersions show a 1 × 1 periodicity. The calculated band structure unfolded into the 1 × 1 surface Brillouin zone reproduces well the main features of the photoelectron spectra.

  5. Femtosecond photoelectron imaging of transient electronic states and Rydberg atom emission from electronically excited he droplets.

    Science.gov (United States)

    Kornilov, Oleg; Bünermann, Oliver; Haxton, Daniel J; Leone, Stephen R; Neumark, Daniel M; Gessner, Oliver

    2011-07-14

    Ultrafast relaxation of electronically excited pure He droplets is investigated by femtosecond time-resolved photoelectron imaging. Droplets are excited by extreme ultraviolet (EUV) pulses with photon energies below 24 eV. Excited states and relaxation products are probed by ionization with an infrared (IR) pulse with 1.6 eV photon energy. An initially excited droplet state decays on a time scale of 220 fs, leading predominantly to the emission of unaligned 1s3d Rydberg atoms. In a second relaxation channel, electronically aligned 1s4p Rydberg atoms are emitted from the droplet within less than 120 fs. The experimental results are described within a model that approximates electronically excited droplet states by localized, atomic Rydberg states perturbed by the local droplet environment in which the atom is embedded. The model suggests that, below 24 eV, EUV excitation preferentially leads to states that are localized in the surface region of the droplet. Electronically aligned 1s4p Rydberg atoms are expected to originate from excitations in the outermost surface regions, while nonaligned 1s3d Rydberg atoms emerge from a deeper surface region with higher local densities. The model is used to simulate the He droplet EUV absorption spectrum in good agreement with previously reported fluorescence excitation measurements.

  6. Electron Stark Broadening Database for Atomic N, O, and C Lines

    Science.gov (United States)

    Liu, Yen; Yao, Winifred M.; Wray, Alan A.; Carbon, Duane F.

    2012-01-01

    A database for efficiently computing the electron Stark broadening line widths for atomic N, O, and C lines is constructed. The line width is expressed in terms of the electron number density and electronatom scattering cross sections based on the Baranger impact theory. The state-to-state cross sections are computed using the semiclassical approximation, in which the atom is treated quantum mechanically whereas the motion of the free electron follows a classical trajectory. These state-to-state cross sections are calculated based on newly compiled line lists. Each atomic line list consists of a careful merger of NIST, Vanderbilt, and TOPbase line datasets from wavelength 50 nm to 50 micrometers covering the VUV to IR spectral regions. There are over 10,000 lines in each atomic line list. The widths for each line are computed at 13 electron temperatures between 1,000 K 50,000 K. A linear least squares method using a four-term fractional power series is then employed to obtain an analytical fit for each line-width variation as a function of the electron temperature. The maximum L2 error of the analytic fits for all lines in our line lists is about 5%.

  7. Efficient evaluation of atom tunneling combined with electronic structure calculations

    Science.gov (United States)

    Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes

    2018-03-01

    Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H3BNH3 molecule dissociates to form H2. Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.

  8. Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.

    Science.gov (United States)

    McDonagh, James L; Silva, Arnaldo F; Vincent, Mark A; Popelier, Paul L A

    2017-12-06

    We present an innovative method for predicting the dynamic electron correlation energy of an atom or a bond in a molecule utilizing topological atoms. Our approach uses the machine learning method Kriging (Gaussian Process Regression with a non-zero mean function) to predict these dynamic electron correlation energy contributions. The true energy values are calculated by partitioning the MP2 two-particle density-matrix via the Interacting Quantum Atoms (IQA) procedure. To our knowledge, this is the first time such energies have been predicted by a machine learning technique. We present here three important proof-of-concept cases: the water monomer, the water dimer, and the van der Waals complex H2···He. These cases represent the final step toward the design of a full IQA potential for molecular simulation. This final piece will enable us to consider situations in which dispersion is the dominant intermolecular interaction. The results from these examples suggest a new method by which dispersion potentials for molecular simulation can be generated.

  9. Interaction of 3d transition metal atoms with charged ion projectiles from Electron Nuclear Dynamics computation

    Science.gov (United States)

    Hagelberg, Frank

    2003-03-01

    Computational results on atomic scattering between charged projectiles and transition metal target atoms are presented. This work aims at obtaining detailed information about charge, spin and energy transfer processes that occur between the interacting particles. An in-depth understanding of these phenomena is expected to provide a theoretical basis for the interpretation of various types of ion beam experiments, ranging from gas phase chromatography to spectroscopic observations of fast ions in ferromagnetic media. This contribution focuses on the scattering of light projectiles ranging from He to O, that are prepared in various initial charge states, by 3d transition metal atoms. The presented computations are performed in the framework of Electron Nuclear Dynamics (END)^1 theory which incorporates the coupling between electronic and nuclear degrees of freedom without reliance on the computationally cumbersome and frequently intractable determination of potential energy surfaces. In the present application of END theory to ion - transition metal atom scattering, a supermolecule approach is utilized in conjunction with a spin-unrestricted single determinantal wave function describing the electronic system. Integral scattering, charge and spin exchange cross sections are discussed as functions of the elementary parameters of the problem, such as projectile and target atomic numbers as well as projectile charge and initial kinetic energy. ^1 E.Deumens, A.Diz, R.Longo, Y.Oehrn, Rev.Mod.Phys. 66, 917 (1994)

  10. Femtosecond electron diffraction. Next generation electron sources for atomically resolved dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Hirscht, Julian

    2015-08-15

    Three instruments for femtosecond electron diffraction (FED) experiments were erected, partially commissioned and used for first diffraction experiments. The Relativistic Electron Gun for Atomic Exploration (REGAE) was completed by beamline elements including supports, a specimen chamber and dark current or electron beam collimating elements such that the commissioning process, including first diffraction experiments in this context, could be started. The temporal resolution of this machine is simulated to be 25 fs (fwhm) short, while a transverse coherence length of 30 nm (fwhm) is feasible to resolve proteins on this scale. Whether this machine is capable of meeting these predictions or whether the dynamics of the electron beam will stay limited by accelerator components, is not finally determined by the end of this work, because commissioning and improvement of accelerator components is ongoing. Simultaneously, a compact DC electron diffraction apparatus, the E-Gun 300, designed for solid and liquid specimens and a target electron energy of 300 keV, was built. Fundamental design issues of the high potential carrying and beam generating components occurred and are limiting the maximum potential and electron energy to 120 keV. Furthermore, this is limiting the range of possible applications and consequently the design and construction of a brand new instrument began. The Femtosecond Electron Diffraction CAmera for Molecular Movies (FED-CAMM) bridges the performance problems of very high electric potentials and provides optimal operational conditions for all applied electron energies up to 300 keV. The variability of gap spacings and optimized manufacturing of the high voltage electrodes lead to the best possible electron pulse durations obtainable with a compact DC setup, that does not comprise of rf-structures. This third apparatus possesses pulse durations just a few tenth femtoseconds apart from the design limit of the highly relativistic REGAE and combines the

  11. Effective atomic number, electron density and kerma of gamma ...

    Indian Academy of Sciences (India)

    The values of these parameters have been found to change with energy for different oxides of lanthanides. The lanthanide oxides find remarkable applications in the field of medicine, biology, nuclear engineering and space technology. Nano-oxides of lanthanide find applications in display and lighting industry.

  12. Electronic wave packets in twice-kicked one-dimensional Rydberg atoms

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Aparna; Chatterjee, Supriya; Talukdar, B, E-mail: binoy123@bsnl.i [Department of Physics, Visva-Bharati University, Santiniketan 731235 (India)

    2010-05-01

    We study the coherent control of the shape of an electronic wave packet in a Rydberg atom kicked by two half-cycle pulses. The momentum transferred to excited electrons by the second pulse and its time delay with the first represent two parameters that can be used for shaping the wave packet. We find that rather than working with the momentum transfer, manipulation of the shape using time delay will be more effective in the applicative context. We establish that times of revival and superrevivals of a wave packet in a twice-kicked atom obey a definite law, namely {tau}=2mn{sup 2} (m is an integer and n, the principal quantum number of the electron that receives the initial kick), and are independent of the initial shape of the packet. The revival time is obtained for m=1, and all other values of m give superrevival times.

  13. Electron scattering by laser-excited barium atoms

    Science.gov (United States)

    Register, D. F.; Trajmar, S.; Jensen, S. W.; Poe, R. T.

    1978-01-01

    Inelastic and superelastic scattering of 30- and 100-eV electrons by laser-excited 6s 6p 1P and subsequent cascade-populated 6s 6p 3P, 6s 5d 1D, and 6s 5d 3D Ba atoms have been observed. Absolute differential cross sections for the singlet and relative scattering intensities for the triplet species have been determined in the 5 to 20 deg angular region. Under the present conditions excitations dominate over deexcitations.

  14. Influence of the dynamic screening on single-electron ionization of multi-electron atoms

    Energy Technology Data Exchange (ETDEWEB)

    Monti, J M; Fojon, O A; Rivarola, R D [Instituto de FIsica Rosario (CONICET-UNR) and Facultad de Ciencias Exactas, IngenierIa y Agrimensura, Universidad Nacional de Rosario, Avenida Pellegrini 250, 2000 Rosario (Argentina); Hanssen, J, E-mail: monti@ifir-conicet.gov.a [Institut de Chimie, Physique et Materiaux, Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine - Metz, 1 Bv. Arago, 57078 Metz Cedex 3 (France)

    2010-10-28

    A complete formulation of the post-version of the continuum distorted wave-eikonal initial state model to investigate single-electron ionization of multi-electron atoms by fast bare ion beams is considered. The influence of the non-ionized electrons on the dynamic evolution of the ejected electron is analysed showing that the corresponding interaction plays a main role in the determination of double differential cross sections. It is demonstrated that its inclusion as an additional term in the perturbative potential of the exit channel avoids discrepancies between the pre- and post-versions of the studied distorted wave model.

  15. Atomic excitation and molecular dissociation by low energy electron collisions

    Energy Technology Data Exchange (ETDEWEB)

    Weyland, Marvin

    2016-11-16

    In this work, momentum imaging experiments have been conducted for the electron impact excitation of metastable states in noble gases and for dissociative electron attachment (DEA) in polyatomic molecules. For the electron impact excitation study a new experimental technique has been developed which is able to measure the scattering angle distribution of the electrons by detection of the momentum transfer to the atoms. Momentum transfer images have been recorded for helium and neon at fixed electron impact energy close to the excitation threshold and good agreement with current R-matrix theory calculations was found. A new momentum imaging apparatus for negative ions has been built for the purpose of studying DEA in biologically relevant molecules. During this work, DEA was investigated in the molecules ammonia, water, formic acid, furan, pyridine and in two chlorofluorocarbons. Furthermore, the change of DEA resonance energies when molecules form clusters compared to monomers was investigated in ammonia and formic acid. The experimental results of most studied molecules could be compared to recent theoretical calculations and they support further development in the theoretical description of DEA. The new apparatus built in this work also delivered a superior momentum resolution compared to existing setups. This allows the momentum imaging of heavier fragments and fragments with lower kinetic energy.

  16. The electron-atom interaction in partially ionized dense plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Omarbakiyeva, Yu A; Ramazanov, T S; Roepke, G [IETP, Al Farabi Kazakh National University, Tole Bi 96a, Almaty 050012 (Kazakhstan)], E-mail: yultuz@physics.kz

    2009-05-29

    The electron-atom interaction is considered in dense partially ionized plasmas. The separable potential is constructed from scattering data using effective radius theory. Parameters of the interaction potential were obtained from phase shifts, scattering length and effective radius. The binding energy of the electron in the H{sup -} ion is determined for the singlet channel on the basis of the reconstructed separable potential. In dense plasmas, the influence of the Pauli exclusion principle on the phase shifts and the binding energy is considered. Due to the Pauli blocking, the binding energy vanishes at the Mott density. At that density the behavior of the phase shifts is drastically changed. This leads to modifications of macroscopic properties such as composition and transport coefficients.

  17. Atomic-resolution transmission electron microscopy of electron beam–sensitive crystalline materials

    KAUST Repository

    Zhang, Daliang

    2018-01-18

    High-resolution imaging of electron beam-sensitive materials is one of the most difficult applications of transmission electron microscopy (TEM). The challenges are manifold, including the acquisition of images with extremely low beam doses, the time-constrained search for crystal zone axes, the precise image alignment, and the accurate determination of the defocus value. We develop a suite of methods to fulfill these requirements and acquire atomic-resolution TEM images of several metal organic frameworks that are generally recognized as highly sensitive to electron beams. The high image resolution allows us to identify individual metal atomic columns, various types of surface termination, and benzene rings in the organic linkers. We also apply our methods to other electron beam–sensitive materials, including the organic-inorganic hybrid perovskite CH3NH3PbBr3.

  18. Atomic-scale electron microscopy at ambient pressure

    Energy Technology Data Exchange (ETDEWEB)

    Creemer, J.F. [DIMES-ECTM, Delft University of Technology, P.O. Box 5053, 2600 GB Delft (Netherlands)], E-mail: j.f.creemer@tudelft.nl; Helveg, S. [Haldor Topsoe A/S, Nymollevej 55, DK-2800 Kgs. Lyngby (Denmark); Hoveling, G.H. [DEMO, Delft University of Technology, P.O. Box 5031, 2600 GA Delft (Netherlands); Ullmann, S.; Molenbroek, A.M. [Haldor Topsoe A/S, Nymollevej 55, DK-2800 Kgs. Lyngby (Denmark); Sarro, P.M. [DIMES-ECTM, Delft University of Technology, P.O. Box 5053, 2600 GB Delft (Netherlands); Zandbergen, H.W. [Kavli Institute of NanoScience, HREM, Delft University of Technology, P.O. Box 5046, 2600 GA Delft (Netherlands)

    2008-08-15

    We demonstrate a novel nanoreactor for performing atomic-resolution environmental transmission electron microscopy (ETEM) of nanostructured materials during exposure to gases at ambient pressures and elevated temperatures. The nanoreactor is a microelectromechanical system (MEMS) and is functionalized with a micrometer-sized gas-flow channel, electron-transparent windows and a heating device. It fits into the tip of a dedicated sample holder that can be used in a normal CM microscope of Philips/FEI Company. The nanoreactor performance was demonstrated by ETEM imaging of a Cu/ZnO catalyst for methanol synthesis during exposure to hydrogen. Specifically, the nanoreactor facilitated the direct observation of Cu nanocrystal growth and mobility on a sub-second time scale during heating to 500 deg. C and exposure to 1.2 bar of H{sub 2}. For the same gas reaction environment, ETEM images show atomic lattice fringes in the Cu nanocrystals with spacing of 0.18 nm, attesting the spatial resolution limit of the system. The nanoreactor concept opens up new possibilities for in situ studies of nanomaterials and the ways they interact with their ambient working environment in diverse areas, such as heterogeneous catalysis, electrochemistry, nanofabrication, materials science and biology.

  19. Putting structure into context: fitting of atomic models into electron microscopic and electron tomographic reconstructions.

    Science.gov (United States)

    Volkmann, Niels

    2012-02-01

    A complete understanding of complex dynamic cellular processes such as cell migration or cell adhesion requires the integration of atomic level structural information into the larger cellular context. While direct atomic-level information at the cellular level remains inaccessible, electron microscopy, electron tomography and their associated computational image processing approaches have now matured to a point where sub-cellular structures can be imaged in three dimensions at the nanometer scale. Atomic-resolution information obtained by other means can be combined with this data to obtain three-dimensional models of large macromolecular assemblies in their cellular context. This article summarizes some recent advances in this field. Copyright © 2011 Elsevier Ltd. All rights reserved.

  20. Measurement of effective atomic number of gunshot residues using scattering of gamma rays

    Science.gov (United States)

    Yılmaz, Demet; Turşucu, Ahmet; Uzunoğlu, Zeynep; Korucu, Demet

    2014-09-01

    Better understanding of gunshot residues and the major elemental composition would be valuable to forensic scientists for their analysis work and interpretation of results. In the present work, the effective atomic numbers of gunshot residues (cartridge case, bullet core, bullet jacket and gunpowder) were analyzed using energy dispersive X-ray analysis (EDX). The scattering of 59.54 keV gamma rays is studied using a high-resolution HPGe detector. The experiment is performed on various elements with atomic number in the 4≤Z≤82. The intensity ratio of coherent to Compton scattered peaks, corrected for photo-peak efficiency of gamma detector and absorption of photons in the sample and air, is plotted as a function of atomic number and constituted a best-fit-curve. From this fit-curve, the respective effective atomic numbers of gunshot residues are determined.

  1. Revealing electronic structure in atomically-engineered manganite thin films

    Science.gov (United States)

    Monkman, Eric Justin

    Semiconductor technology is based on tuning the properties of devices by manipulating thin films and interfaces. Recently, this approach has been extended to complex oxides, where quantum many-body interactions give rise to emergent ground states not present in the parent materials. Rationally controlling and engineering correlated electronic phases has the potential to revolutionize modern electronics, but is hindered by the inability of current theory to account for the effects of many-body interactions on the underlying electronic structure. Manganites provide a particularly model system for studying many-body effects due to their complex electronic and magnetic phase diagrams, which give rise to many potentially useful properties. Despite extensive work on manganite films demonstrating numerous electronic phase transitions, little is directly known about how the electronic structure responds to the 'control parameters' accessible in thin films. This dissertation presents direct measurements of the electronic structure in La1-- xSrxMnO3 based thin films and interfaces through several phase transitions using a unique integrated oxide molecular-beam epitaxy and angle-resolved photoemission spectroscopy system. We observe the full Fermi surface and near-EF electronic structure of the ferromagnetic and A-type antiferromagnetic metallic phases, reconciling first-principles calculations with experiment for the first time. Furthermore, our results provide key insights into the polaronic nature of the metallic charge carriers. We then explore the mechanism underlying the insulating ground state for La2/3Sr1/3MnO3 under strong tensile strain. Our measurements rule out the scenarios of bandwidth or localization-driven metal-insulator transitions, and reveal an instability of the strongly interacting metal towards an ordered insulating phase that can be accessed through epitaxial strain. By next studying atomically precise interfaces in (LaMnO3)2n/(SrMnO 3)n superlattices

  2. Analytical expression for K- and L-shell cross sections of neutral atoms near ionization threshold by electron impact

    Energy Technology Data Exchange (ETDEWEB)

    Campos, C S [Instituto de Geociencias, Centro de Pesquisa em Geologia e GeofIsica, Universidade Federal da Bahia (UFBA), 40170-290 Salvador (Brazil); Vasconcellos, M A Z [Instituto de Fisica, Universidade Federal do Rio Grande do Sul (UFRGS), 91501-970 Porto Alegre, RS (Brazil); Trincavelli, J C [Facultad de Matematica, AstronomIa y Fisica, Universidad Nacional de Cordoba, Ciudad Universitaria, 5000, Cordoba (Argentina); Segui, S [Centro Atomico Bariloche, Comision Nacional de EnergIa Atomica, 8400 San Carlos de Bariloche, RIo Negro (Argentina)

    2007-10-14

    An analytical expression is proposed to describe the K- and L-shell ionization cross sections of neutral atoms by electron impact over a wide range of atomic numbers (4 {<=} Z {<=} 79) and over voltages U < 10. This study is based on the analysis of a calculated ionization cross section database using the distorted-wave first-order Born approximation (DWBA). The expression proposed for cross sections relative to their maximum height involves only two parameters for each atomic shell, with no dependence on the atomic number. On the other hand, it is verified that these parameters exhibit a monotonic behaviour with the atomic number for the absolute ionization cross sections, which allows us to obtain analytical expressions for the latter.

  3. A theoretical study of the atomic and electronic structures of three prospective atomic scale wire systems

    CERN Document Server

    Shevlin, S A

    2001-01-01

    transport properties of the line are also calculated. Finally we find which of the two models of the (4x1)-Si(111)-ln reconstruction is thermodynamically favoured in a supercell geometry. We use ab initio plane wave techniques in the Local-Density-Approximation, and calculate and compare the electronic structure of the two models with respect to the characteristic energies for electron dispersion along and across the chain structures. We also consider the effects of electronic structure on the in-plane transport properties of the indium lines. The structural and electronic properties of several candidate atomic scale wires are analysed. Three candidates are studied: the trans-polyacetylene molecule, the silicon line on the (001) face of cubic silicon carbide (the (nx2) series of reconstructions) and the indium chain on the (111) face of silicon carbide (the (4x1) reconstruction). We use the polyacetylene molecule as a test-bed for the techniques that we use to calculate transport properties in an empirically ...

  4. The Screening Effect in Electromagnetic Production of Electron Positron Pairs in Relativistic Nucleus-Atom Collisions

    Science.gov (United States)

    Wu, Jianshi; Derrickson, J. H.; Parnell, T. A.; Strayer, M. R.

    1999-01-01

    We study the screening effects of the atomic electrons in the electromagnetic production of electron-positron pairs in relativistic nucleus-atom collisions for fixed target experiments. Our results are contrasted with those obtained in bare collisions, with particular attention given to its dependence on the beam energy and the target atom.

  5. Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin

    2012-02-10

    We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEpSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEpSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEpSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEpSI is modest. This makes it even possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes on a single processor. We also show that the use of PEpSI does not lead to loss of accuracy required in a practical DFT calculation.

  6. Semiempirical fine-tuning for Hartree–Fock ionization potentials of atomic ions with non-integral atomic number

    Energy Technology Data Exchange (ETDEWEB)

    Cordero, Nicolás A. [Departamento de Física, Universidad de Burgos, C Villadiego s/n, E-09001 Burgos (Spain); March, Norman H. [Department of Physics, University of Antwerp (RUCA), 171 Groenenborgerlaan, B-2020 Antwerp (Belgium); Oxford University, Oxford (United Kingdom); Alonso, Julio A. [Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, E-47011 Valladolid (Spain)

    2013-12-02

    Amovilli and March (2006) [8] used diffusion quantum Monte Carlo techniques to calculate the non-relativistic ionization potential I(Z) in He-like atomic ions for the range of (fractional) nuclear charges Z lying between the known critical value Z{sub c}=0.911 at which I(Z) tends to zero and Z=2. They showed that it is possible to fit I(Z) to a simple quadratic expression. Following that idea, we present here a semiempirical fine-tuning of Hartree–Fock ionization potentials for the isoelectronic series of He, Be, Ne, Mg and Ar-like atomic ions that leads to excellent estimations of Z{sub c} for these series. The empirical information involved is experimental ionization and electron affinity data. It is clearly demonstrated that Hartree–Fock theory provides an excellent starting point for determining I(Z) for these series.

  7. Handshake electron transfer from hydrogen Rydberg atoms incident at a series of metallic thin films.

    Science.gov (United States)

    Gibbard, J A; Softley, T P

    2016-06-21

    Thin metallic films have a 1D quantum well along the surface normal direction, which yields particle-in-a-box style electronic quantum states. However the quantum well is not infinitely deep and the wavefunctions of these states penetrate outside the surface where the electron is bound by its own image-charge attraction. Therefore a series of discrete, vacant states reach out from the thin film into the vacuum increasing the probability of electron transfer from an external atom or molecule to the thin film, especially for the resonant case where the quantum well energy matches that of the atom. We show that "handshake" electron transfer from a highly excited Rydberg atom to these thin-film states is experimentally measurable. Thicker films have a wider 1D box, changing the energetic distribution and image-state contribution to the thin film wavefunctions, resulting in more resonances. Calculations successfully predict the number of resonances and the nature of the thin-film wavefunctions for a given film thickness.

  8. Reactive scattering of electronically excited alkali atoms with molecules

    Energy Technology Data Exchange (ETDEWEB)

    Mestdagh, J.M.; Balko, B.A.; Covinsky, M.H.; Weiss, P.S.; Vernon, M.F.; Schmidt, H.; Lee, Y.T.

    1987-06-01

    Representative families of excited alkali atom reactions have been studied using a crossed beam apparatus. For those alkali-molecule systems in which reactions are also known for ground state alkali and involve an early electron transfer step, no large differences are observed in the reactivity as Na is excited. More interesting are the reactions with hydrogen halides (HCl): it was found that adding electronic energy into Na changes the reaction mechanism. Early electron transfer is responsible of Na(5S, 4D) reactions, but not of Na(3P) reactions. Moreover, the NaCl product scattering is dominated by the HCl/sup -/ repulsion in Na(5S, 4D) reactions, and by the NaCl-H repulsion in the case of Na(3P). The reaction of Na with O/sub 2/ is of particular interest since it was found to be state specific. Only Na(4D) reacts, and the reaction requires restrictive constraints on the impact parameter and the reactants' relative orientation. The reaction with NO/sub 2/ is even more complex since Na(4D) leads to the formation of NaO by two different pathways. It must be mentioned however, that the identification of NaO as product in these reactions has yet to be confirmed.

  9. Toward single mode, atomic size electron vortex beams.

    Science.gov (United States)

    Krivanek, Ondrej L; Rusz, Jan; Idrobo, Juan-Carlos; Lovejoy, Tracy J; Dellby, Niklas

    2014-06-01

    We propose a practical method of producing a single mode electron vortex beam suitable for use in a scanning transmission electron microscope (STEM). The method involves using a holographic "fork" aperture to produce a row of beams of different orbital angular momenta, as is now well established, magnifying the row so that neighboring beams are separated by about 1 µm, selecting the desired beam with a narrow slit, and demagnifying the selected beam down to 1-2 Å in size. We show that the method can be implemented by adding two condenser lenses plus a selection slit to a straight-column cold-field emission STEM. It can also be carried out in an existing instrument, the monochromated Nion high-energy-resolution monochromated electron energy-loss spectroscopy-STEM, by using its monochromator in a novel way. We estimate that atom-sized vortex beams with ≥ 20 pA of current should be attainable at 100-200 keV in either instrument.

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

    CERN Document Server

    Xie Guo Feng; Ying Chun Tong

    2002-01-01

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

  11. One-electron atoms in screened modified gravity

    Science.gov (United States)

    Wong, Leong Khim; Davis, Anne-Christine

    2017-05-01

    In a large class of scalar-tensor theories that are potential candidates for dark energy, a nonminimal coupling between the scalar and the photon is possible. The presence of such an interaction grants us the exciting prospect of directly observing dark sector phenomenology in the electromagnetic spectrum. This paper investigates the behavior of one-electron atoms in this class of modified gravity models, exploring their viability as probes of deviations from general relativity in both laboratory and astrophysical settings. Building heavily on earlier studies, our main contribution is threefold: A thorough analysis finds additional fine-structure corrections previously unaccounted for, which now predict a contribution to the Lamb shift that is larger by nearly 4 orders of magnitude. In addition, they also predict a scalar-mediated photon-photon interaction, which now constrains the scalar's coupling to the photon independently of the matter coupling. This was not previously possible with atomic precision tests. Our updated constraints are log10βm≲13.4 and log10βγ≲19.0 for the matter and photon coupling, respectively, although these remain uncompetitive with bounds from other experiments. Second, we include the effects of the nuclear magnetic moment, allowing for the study of hyperfine structure and the 21 cm line, which hitherto have been unexplored in this context. Finally, we also examine how a background scalar leads to equivalence principle violations.

  12. Towards the measurement of the electron EDM with laser cooled francium atoms

    Science.gov (United States)

    Kawamura, Hirokazu; Ando, S.; Aoki, T.; Arikawa, H.; Ezure, S.; Harada, K.; Hayamizu, T.; Inoue, T.; Ishikawa, T.; Itoh, M.; Kato, K.; Sakamoto, K.; Uchiyama, A.; Aoki, T.; Furukawa, T.; Hatakeyama, A.; Hatanaka, K.; Imai, K.; Murakami, T.; Nataraj, H. S.; Sato, T.; Shimizu, Y.; Yoshida, H. P.; Wakasa, T.; Sakemi, Y.

    2014-09-01

    The electric dipole moment (EDM) of a particle is a probe into new physics beyond the standard model. The electron EDM might be observed with an enhancement in heavier paramagnetic atoms. Francium (Fr), whose electron structure is useful for laser-cooling and trapping, has a large enhancement factor. Fr produced at high temperature via a fusion reaction will be laser-cooled and trapped in an optical lattice where the EDM is measured. The magneto-optical trapping of Fr is required in advance of the lattice trapping. The technique observing a small number of atoms makes it easy to search for the resonant frequency of Fr. The improvement of the beam purity should lead to a more efficient trap. The techniques towards Fr trapping and EDM measurement have been developed. The electric dipole moment (EDM) of a particle is a probe into new physics beyond the standard model. The electron EDM might be observed with an enhancement in heavier paramagnetic atoms. Francium (Fr), whose electron structure is useful for laser-cooling and trapping, has a large enhancement factor. Fr produced at high temperature via a fusion reaction will be laser-cooled and trapped in an optical lattice where the EDM is measured. The magneto-optical trapping of Fr is required in advance of the lattice trapping. The technique observing a small number of atoms makes it easy to search for the resonant frequency of Fr. The improvement of the beam purity should lead to a more efficient trap. The techniques towards Fr trapping and EDM measurement have been developed. Supported by MEXT/JSPS KAKENHI Grants (21104005, 25610112 and 26220705) and Tohoku University's Focused Research Project.

  13. Implementing Transmission Electron Backscatter Diffraction for Atom Probe Tomography.

    Science.gov (United States)

    Rice, Katherine P; Chen, Yimeng; Prosa, Ty J; Larson, David J

    2016-06-01

    There are advantages to performing transmission electron backscattering diffraction (tEBSD) in conjunction with focused ion beam-based specimen preparation for atom probe tomography (APT). Although tEBSD allows users to identify the position and character of grain boundaries, which can then be combined with APT to provide full chemical and orientation characterization of grain boundaries, tEBSD can also provide imaging information that improves the APT specimen preparation process by insuring proper placement of the targeted grain boundary within an APT specimen. In this report we discuss sample tilt angles, ion beam milling energies, and other considerations to optimize Kikuchi diffraction pattern quality for the APT specimen geometry. Coordinated specimen preparation and analysis of a grain boundary in a Ni-based Inconel 600 alloy is used to illustrate the approach revealing a 50° misorientation and trace element segregation to the grain boundary.

  14. The atomic and electronic structure of amorphous silicon nitride

    CERN Document Server

    Alvarez, F

    2002-01-01

    Using a novel approach to the ab initio generation of random networks we constructed two nearly stoichiometric samples of amorphous silicon nitride with the same content x= 1.29. The two 64-atom periodically-continued cubic diamond-like cells contain 28 silicons and 36 nitrogens randomly substituted, and were amorphized with a 6 f s time step by heating them to just below their melting temperature with a Harris-functional based, molecular dynamics code in the LDA approximation. The averaged total radial distribution function (RDF) obtained is compared with some existing Tersoff-like potential simulations and with experiment; ours agree with experiment. All the partial radial features are calculated and the composition of the second peak also agrees with experiment. The electronic structure is calculated and the optical gaps obtained using both a HOMO-LUMO approach and the Tauc-like procedure developed recently that gives reasonable gaps. (Author)

  15. Atomic and electronic structure of surfaces theoretical foundations

    CERN Document Server

    Lannoo, Michel

    1991-01-01

    Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.

  16. Dose limited reliability of quantitative annular dark field scanning transmission electron microscopy for nano-particle atom-counting

    Energy Technology Data Exchange (ETDEWEB)

    De Backer, A.; Martinez, G.T. [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); MacArthur, K.E.; Jones, L. [Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH (United Kingdom); Béché, A. [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); Nellist, P.D. [Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH (United Kingdom); Van Aert, S., E-mail: sandra.vanaert@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium)

    2015-04-15

    Quantitative annular dark field scanning transmission electron microscopy (ADF STEM) has become a powerful technique to characterise nano-particles on an atomic scale. Because of their limited size and beam sensitivity, the atomic structure of such particles may become extremely challenging to determine. Therefore keeping the incoming electron dose to a minimum is important. However, this may reduce the reliability of quantitative ADF STEM which will here be demonstrated for nano-particle atom-counting. Based on experimental ADF STEM images of a real industrial catalyst, we discuss the limits for counting the number of atoms in a projected atomic column with single atom sensitivity. We diagnose these limits by combining a thorough statistical method and detailed image simulations. - Highlights: • Limited size and beam sensitivity of nano-particles challenge their quantification. • Keeping the electron dose to a minimum is therefore important. • Reliability of quantitative ADF STEM for atom-counting is demonstrated. • Limits for single atom sensitivity are discussed. • Limits are diagnosed by combining simulations and a statistical method.

  17. Single electron capture in fast ion-atom collisions

    Science.gov (United States)

    Milojević, Nenad

    2014-12-01

    Single-electron capture cross sections in collisions between fast bare projectiles and heliumlike atomic systems are investigated by means of the four-body boundary-corrected first Born (CB1-4B) approximation. The prior and post transition amplitudes for single charge exchange encompassing symmetric and asymmetric collisions are derived in terms of twodimensional real integrals in the case of the prior form and five-dimensional quadratures for the post form. The dielectronic interaction V12 = 1/r12 = 1/|r1 - r2| explicitly appears in the complete perturbation potential Vf of the post transition probability amplitude T+if. An illustrative computation is performed involving state-selective and total single capture cross sections for the p - He (prior and post form) and He2+, Li3+Be4+B5+C6+ - He (prior form) collisions at intermediate and high impact energies. We have also studied differential cross sections in prior and post form for single electron transfer from helium by protons. The role of dynamic correlations is examined as a function of increased projectile energy. Detailed comparisons with the measurements are carried out and the obtained theoretical cross sections are in reasonable agreement with the available experimental data.

  18. Atomic orbital data for elements with atomic numbers 1 less than or equal to Z less than or equal to 103

    Energy Technology Data Exchange (ETDEWEB)

    Kerley, G.I.

    1988-10-01

    Atomic orbital energies and radial expectation values are tabulated for the ground state electronic configuration of all elements with Z less than or equal to 103 and for all orbitals having principal quantum numbers n less than or equal to 8. These tables have been developed for use in a model of electronic excitation and ionization that requires orbital data for both the occupied and unoccupied orbitals. The wavefunctions were calculated by the Dirac-Hartree-Fock-Slater method, with a local exchange potential due to Liberman. This potential has the Coulombic form at large distances from the nucleus, with the result that both the occupied and unoccupied orbitals are bound states. The complete nonlocal exchange expression was used to compute the orbital energies. The results are in good agreement with full Dirac-Hartree-Fock calculations for the occupied orbitals. 22 refs., 2 tabs.

  19. Platinum clusters with precise numbers of atoms for preparative-scale catalysis.

    Science.gov (United States)

    Imaoka, Takane; Akanuma, Yuki; Haruta, Naoki; Tsuchiya, Shogo; Ishihara, Kentaro; Okayasu, Takeshi; Chun, Wang-Jae; Takahashi, Masaki; Yamamoto, Kimihisa

    2017-09-25

    Subnanometer noble metal clusters have enormous potential, mainly for catalytic applications. Because a difference of only one atom may cause significant changes in their reactivity, a preparation method with atomic-level precision is essential. Although such a precision with enough scalability has been achieved by gas-phase synthesis, large-scale preparation is still at the frontier, hampering practical applications. We now show the atom-precise and fully scalable synthesis of platinum clusters on a milligram scale from tiara-like platinum complexes with various ring numbers (n = 5-13). Low-temperature calcination of the complexes on a carbon support under hydrogen stream affords monodispersed platinum clusters, whose atomicity is equivalent to that of the precursor complex. One of the clusters (Pt 10 ) exhibits high catalytic activity in the hydrogenation of styrene compared to that of the other clusters. This method opens an avenue for the application of these clusters to preparative-scale catalysis.The catalytic activity of a noble metal nanocluster is tied to its atomicity. Here, the authors report an atom-precise, fully scalable synthesis of platinum clusters from molecular ring precursors, and show that a variation of only one atom can dramatically change a cluster's reactivity.

  20. Atomic number scaling of the nickel-like soft x-ray lasers

    Energy Technology Data Exchange (ETDEWEB)

    Daido, H.; Ninomiya, S.; Imani, T. [Osaka Univ., Suita, Osaka (Japan). Inst. of Laser Engineering] [and others

    1997-03-30

    The authors report the review of the experimental results obtained at the Institute of Laser Engineering, Osaka University, of the soft X-ray lasing in various Ni-like ions whose atomic numbers range from 47(Ag) to 66(Dy). The lasing wavelengths are between 14 nm and 5 nm. X-ray lasing in these materials were obtained when the plasma profiles were properly controlled in time and space by irradiation of curved slab targets with multiple laser pulses. They also describe the original work of the atomic physics calculations which provide the transition energies, transition probabilities and other atomic constants for Ni-like ion species whose atomic numbers range from 36 to 92 calculated with GRASP code (multi-configuration Dirac Fock code) and YODA code (relativistic distorted wave code). Based on these atomic constants, they have calculated the kinetics of the population inversion with a simplified rate equation model in conjunction with a one-dimensional hydrodynamic code to find out the desired pumping conditions. They show a possibility for significant improvement in the pumping efficiency with the use of a picosecond laser irradiating a properly configured preformed plasma. Finally, a simplified estimation of the pumping efficiency is described based on the atomic constants and plasma physics issues.

  1. A spectrometric approach in radiography for detection of materials by their effective atomic number

    CERN Document Server

    Ryzhikov, V D; Onyshchenko, G M; Lecoq, P; Smith, C F

    2009-01-01

    In this paper we report a spectrometric approach to dual-energy digital radiography that has been developed and applied to identify specific organic substances and discern small differences in their effective atomic number. An experimental setup has been designed, and a theoretical description proposed based on the experimental results obtained. The proposed method is based on the application of special reference samples made of materials with different effective atomic number and thickness parameters known to affect X-ray attenuation in the low-energy range. The results obtained can be used in the development of a new generation of multi-energy customs or medical X-ray scanners.

  2. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.

    Science.gov (United States)

    Stuyver, T; Fias, S; De Proft, F; Fowler, P W; Geerlings, P

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  3. Cryo-electron microscopy and the amazing race to atomic resolution.

    Science.gov (United States)

    Binshtein, Elad; Ohi, Melanie D

    2015-05-26

    Cryo-electron microscopy (cryo-EM), the structural analysis of samples embedded in vitreous ice, is a powerful approach for determining three-dimensional (3D) structures of biological specimens. Over the past two decades, this technique has been used to successfully calculate subnanometer (electron microscopes with automated data collection capabilities and robust direct electron detection cameras, as well as new powerful image processing algorithms, has dramatically expanded the number of biological macromolecules amenable for study using cryo-EM. In addition, these new technological and computational developments have been used to successfully determine cryo-EM. With these exciting new advances, cryo-EM is now on pace to determine atomic resolution 3D structures.

  4. Quantum non-demolition measurement of photon number with atom-light interferometers.

    Science.gov (United States)

    Chen, S Y; Chen, L Q; Ou, Z Y; Hang, Weipingz

    2017-12-11

    When atoms are illuminated by an off-resonant field, the AC Stark effect will lead to phase shifts in atomic states. The phase shifts are proportional to the photon number of the off-resonant illuminating field. By measuring the atomic phase with newly developed atom-light hybrid interferometers, we can achieve quantum non-demolition measurement of the photon number of the optical field. In this paper, we analyze theoretically the performance of this QND measurement scheme by using the QND measurement criteria established by Holland et al [Phys. Rev. A 42, 2995 (1990)]. We find the quality of the QND measurement depends on the phase resolution of the atom-light hybrid interferometers. We apply this QND measurement scheme to a twin-photon state from parametric amplifier to verify the photon correlation in the twin beams. Furthermore, a sequential QND measurement procedure is analyzed for verifying the projection property of quantum measurement and for the quantum information tapping. Finally, we discuss the possibility for single-photon-number-resolving detection via QND measurement.

  5. Paramagnetic atom number and paramagnetic critical pressure of the sc, bcc and fcc Ising nanolattices

    Energy Technology Data Exchange (ETDEWEB)

    Şarlı, Numan, E-mail: numansarli82@gmail.com

    2015-01-15

    The effects of the magnetic atom number in the unit volume on the magnetic properties are investigated by using sc (n=8), bcc (n=9) and fcc (n=14) Ising NLs within the effective field theory with correlations. We find that the magnetic properties expand as the magnetic atom number increases in the unit volume and this expanding constitutes an elliptical path at T{sub C}. The effect of the magnetic atom number (n) in the unit volume on the magnetic properties (mp) appear as n{sub sc}atom in its unit volume or inverse. The slopes of the paramagnetic hysteresis curves are directly proportional with the atom number in the unit volume. This proportion is the confirmation that the Curie's constant is directly proportional with the atom number in the unit volume (C α n). Hence, by using the slopes of the paramagnetic hysteresis curves of any nanosystem, it can be predicted that the number of particles in its unit volume. Moreover, the magnetic atoms in the paramagnetic region can be considered as particles in the gas. Because of the absence of an external magnetic field, the spin orientations of these atoms are random and free to rotate. Hence, they act on individually with no mutual interaction between two nearest-neighbor magnetic atoms. Therefore, we use the statistical mechanics form of the ideal gas law in the paramagnetic region and we obtain the critical paramagnetic pressure (P{sub C}=n{sub p}k{sub B}T{sub C}) of the Ising NLs at T{sub C}. We define the paramagnetic magnetic atom number in the unit volume as n{sub p}=n(1−M(T)). - Graphical abstract: The figures show the paramagnetic atom number (np=n(1−M(T))) of the Ising NLs. By using, np and T{sub C}, we define the paramagnetic critical pressure as P{sub C}=npk{sub B}T{sub C}. - Highlights: • Magnetic properties of the sc, bcc and fcc Ising

  6. Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Y.S.

    1977-11-01

    The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.

  7. A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

    Directory of Open Access Journals (Sweden)

    M. V. Tchernycheva

    2017-01-01

    Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

  8. Effective atomic numbers of some H-, C-, N-and O-based composite ...

    Indian Academy of Sciences (India)

    The differential incoherent scattering cross-sections of the composite materials of interest measured at these three angles in the same set-up and substituted in this expression would yield their effective atomic number at the three energies. Results obtained in this manner for bakelite, nylon, epoxy, teflon, perspex and some ...

  9. Cheminoes: A Didactic Game to Learn Chemical Relationships between Valence, Atomic Number, and Symbol

    Science.gov (United States)

    Moreno, Luis F.; Hincapié, Gina; Alzate, María Victoria

    2014-01-01

    Cheminoes is a didactic game that enables the meaningful learning of some relations between concepts such as chemical element, valence, atomic number, and chemical symbol for the first 36 chemical elements of the periodic system. Among the students who have played the game, their opinions of the activity were positive, considering the game to be a…

  10. Time-of-Flight Experiments in Molecular Motion and Electron-Atom Collision Kinematics

    Science.gov (United States)

    Donnelly, Denis P.; And Others

    1971-01-01

    Describes a set of experiments for an undergraduate laboratory which demonstrates the relationship between velocity, mass, and temperature in a gas. The experimental method involves time-of-flight measurements on atoms excited to metastable states by electron impact. Effects resulting from recoil in the electron-atom collision can also be…

  11. Structural examination of lithium niobate ferroelectric crystals by combining scanning electron microscopy and atomic force microscopy

    Science.gov (United States)

    Efremova, P. V.; Ped'ko, B. B.; Kuznecova, Yu. V.

    2016-02-01

    The structure of lithium niobate single crystals is studied by a complex technique that combines scanning electron microscopy and atomic force microscopy. By implementing the piezoresponse force method on an atomic force microscope, the domain structure of lithium niobate crystals, which was not revealed without electron beam irradiation, is visualized

  12. Development of francium atomic beam for the search of the electron electric dipole moment

    Science.gov (United States)

    Sato, Tomoya; Ando, S.; Aoki, T.; Arikawa, H.; Ezure, S.; Harada, K.; Hayamizu, T.; Inoue, T.; Ishikawa, T.; Itoh, M.; Kato, K.; Kato, T.; Kawamura, H.; Nataraj, H. S.; Uchiyama, A.; Aoki, T.; Furukawa, T.; Hatakeyama, A.; Hatanaka, K.; Imai, K.; Murakami, T.; Shimizu, Y.; Wakasa, T.; Yoshida, H. P.; Sakemi, Y.

    2014-03-01

    For the measurement of the electron electric dipole moment using Fr atoms, a Fr ion-atom conversion is one of the most critical process. An ion-atom converter based on the "orthotropic" type of Fr source has been developed. This converter is able to convert a few keV Fr ion beam to a thermal atomic beam using a cycle of the surface ionization and neutralization. In this article, the development of the converter is reported.

  13. Low-kilovolt coherent electron diffractive imaging instrument based on a single-atom electron source

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Chun-Yueh [Department of Physics, National Taiwan University, Taipei 10617, Taiwan (China); Chang, Wei-Tse; Chen, Yi-Sheng; Hwu, En-Te; Chang, Chia-Seng; Hwang, Ing-Shouh, E-mail: ishwang@phys.sinica.edu.tw [Institute of Physics, Academia Sinica, Nankang, Taipei 11529, Taiwan (China); Hsu, Wei-Hao [Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

    2016-03-15

    In this work, a transmission-type, low-kilovolt coherent electron diffractive imaging instrument was constructed. It comprised a single-atom field emitter, a triple-element electrostatic lens, a sample holder, and a retractable delay line detector to record the diffraction patterns at different positions behind the sample. It was designed to image materials thinner than 3 nm. The authors analyzed the asymmetric triple-element electrostatic lens for focusing the electron beams and achieved a focused beam spot of 87 nm on the sample plane at the electron energy of 2 kV. High-angle coherent diffraction patterns of a suspended graphene sample corresponding to (0.62 Å){sup −1} were recorded. This work demonstrated the potential of coherent diffractive imaging of thin two-dimensional materials, biological molecules, and nano-objects at a voltage between 1 and 10 kV. The ultimate goal of this instrument is to achieve atomic resolution of these materials with high contrast and little radiation damage.

  14. Contribution of electron-atom collisions to the plasma conductivity of noble gases

    Science.gov (United States)

    Rosmej, S.; Reinholz, H.; Röpke, G.

    2017-06-01

    We present an approach which allows the consistent treatment of bound states in the context of dc conductivity in dense partially ionized noble gas plasmas. Besides electron-ion and electron-electron collisions, further collision mechanisms owing to neutral constituents are taken into account. Especially at low temperatures of 104to105 K, electron-atom collisions give a substantial contribution to the relevant correlation functions. We suggest an optical potential for the description of the electron-atom scattering which is applicable for all noble gases. The electron-atom momentum-transfer cross section is in agreement with experimental scattering data. In addition, the influence of the medium is analyzed, the optical potential is advanced including screening effects. The position of the Ramsauer minimum is influenced by the plasma. Alternative approaches for the electron-atom potential are discussed. Good agreement of calculated conductivity with experimental data for noble gas plasmas is obtained.

  15. Manipulating low-dimensional materials down to the level of single atoms with electron irradiation.

    Science.gov (United States)

    Susi, Toma; Meyer, Jannik C; Kotakoski, Jani

    2017-09-01

    Recent advances in scanning transmission electron microscopy (STEM) instrumentation have made it possible to focus electron beams with sub-atomic precision and to identify the chemical structure of materials at the level of individual atoms. Here we discuss the dynamics that are observed in the structure of low-dimensional materials under electron irradiation, and the potential use of electron beams for single-atom manipulation. As a demonstration of the latter capability, we show how momentum transfer from the electrons of a 60-keV Ångström-sized STEM probe can be used to move silicon atoms embedded in the graphene lattice with atomic precision. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Effective atomic number estimation using kV-MV dual-energy source in LINAC.

    Science.gov (United States)

    Sakata, Dousatsu; Haga, Akihiro; Kida, Satoshi; Imae, Toshikazu; Takenaka, Shigeharu; Nakagawa, Keiichi

    2017-07-01

    Dual-energy computed tomography (DECT) imaging can measure the effective atomic number (EAN) as well as the electron density, and thus its adoption may improve dose calculations in brachytherapy and external photon/particle therapy. An expanded energy gap in dual-energy sources is expected to yield more accurate EAN estimations than conventional DECT systems, which typically span less than 100kV. The aim of this paper is to assess a larger energy gap DECT by using a linear accelerator (LINAC) radiotherapy system with a kV X-ray imaging device, which are combined to provide X-rays in both the kV- and MV-energy ranges. Traditionally, the EAN is determined by parameterising the Hounsfield Unit; however, this is difficult in a kV-MV DECT due to different uncertainties in the reconstructed attenuation coefficient at each end of the energy spectrum. To overcome this problem, we included a new calibration step to produce the most likely linear attenuation coefficients, based upon the X-ray spectrum. To determine the X-ray spectrum, Monte Carlo calculations using GEANT4 were performed. Then the images were calibrated using information from eight inserts of known materials in a CIRS phantom (CIRS Inc., Norfolk, VA). Agreement between the estimated and empirical EANs in these inserts was within 11%. Validation was subsequently performed with the CatPhan500 phantom (The Phantom Laboratory, Salem). The estimated EAN for seven inserts agreed with the empirical values to within 3%. Accordingly, it can be concluded that, given properly reconstructed images based upon a well-determined X-ray spectrum, kV-MV DECT provides an excellent prediction for the EAN. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  17. The effect of the electronic structure, phase transition, and localized dynamics of atoms in the formation of tiny particles of gold

    Energy Technology Data Exchange (ETDEWEB)

    Ali, Mubarak, E-mail: mubarak74@comsats.edu.pk, E-mail: mubarak74@mail.com [COMSATS Institute of Information Technology, Department of Physics (Pakistan); Lin, I-Nan [Tamkang University, Department of Physics (China)

    2017-01-15

    In addition to self-governing properties, tiny-sized particles of metallic colloids are the building blocks of large-sized particles; thus, their study has been the subject of a large number of publications. In the present work, it has been discussed that geometry structure of tiny particle made through atom-to-atom amalgamation depends on attained dynamics of gold atoms along with protruded orientations. The localized process conditions direct two-dimensional structure of a tiny particle at atomically flat air-solution interface while heating locally dynamically approached atoms, thus, negate the role of van der Waals interactions. At electronphoton-solution interface, impinging electrons stretch or deform atoms of tiny particles depending on the mechanism of impingement. In addition, to strike regular grid of electrons ejected on split of atoms not executing excitations and de-excitations of their electrons, atoms of tiny particles also deform or stretch while occupying various sites depending on the process of synergy. Under suitable impinging electron streams, those tiny particles in monolayer two-dimensional structure electron states of their atoms are diffused in the direction of transferred energy, thus, coincide to the next adjacent atoms in each one-dimensional array dealing the same sort of behavior. Instantaneously, photons of adequate energy propagate on the surfaces of such electronic structures and modify those into smooth elements, thus, disregard the phenomenon of localized surface plasmons. This study highlights the fundamental process of formation of tiny particles where the role of localized dynamics of atoms and their electronic structure along with interaction to light are discussed. Such a tool of processing materials, in nonequilibrium pulse-based process, opens a number of possibilities to develop engineered materials with specific chemical, optical, and electronic properties.

  18. Spin entanglement in elastic electron scattering from quasi-one electron atoms

    Science.gov (United States)

    Fonseca Dos Santos, Samantha; Bartschat, Klaus

    2017-04-01

    We have extended our work on e-Li collisions to investigate low-energy elastic electron collisions with atomic hydrogen and other alkali targets (Na,K,Rb). These systems have been suggested for the possibility of continuously varying the degree of entanglement between the elastically scattered projectile and the valence electron. In order to estimate how well such a scheme may work in practice, we carried out overview calculations for energies between 0 and 10 eV and the full range of scattering angles 0° -180° . In addition to the relative exchange asymmetry parameter that characterizes the entanglement, we present the differential cross section in order to estimate whether the count rates in the most interesting energy-angle regimes are sufficient to make such experiments feasible in practice. Work supported by the NSF under PHY-1403245.

  19. Using a matter wave model to study the structure of the electron inside an atom

    Science.gov (United States)

    Chang, Donald

    In Bohr's atomic model, the atom was conceptually modeled as a miniature solar system. With the development of the Schrödinger equation, the wave function of the electron inside an atom becomes much better known. But the electron is still regarded as a pointed object; according to the Copenhagen Interpretation, the wave function is thought to describe only the probability of finding the electron. Such an interpretation, however, has raised some conceptual questions. For example, how can a point-like electron form a chemical bond between neighboring atoms? In an attempt to overcome this difficulty, we use a matter wave theory to model the structure of an electron inside the atom. This model is inspired by noticing the similarity between a free electron and a photon; both particles behave like a corpuscular object as well as a physical wave. Thus, we hypothesize that, like the photon, an electron is an excitation wave of a real physical field. Based on this hypothesis, we have derived a basic wave equation for the free electron. We show that, in the presence of an electrical potential, this basic wave equation can lead to the Schrödinger equation. This work implies that the solution of the Schrödinger equation actually represents the physical waves of the electron. Thus, the electron inside the atom should behave more like a topologically distributive wave than a pointed object. In this presentation, we will discuss the advantages and limitations of this model.

  20. Electron-atom potential scattering assisted by a bichromatic elliptically polarized laser field

    Science.gov (United States)

    Korajac, Arman; Habibović, Dino; Čerkić, Aner; Busuladžić, Mustafa; Milošević, Dejan B.

    2017-10-01

    Electron-atom potential scattering assisted by a bichromatic (two-component) elliptically polarized laser field is analyzed in the frame of the S-matrix theory. The second Born approximation is applied in the expansion of the S-matrix element. The first term in the expansion corresponds to the single scattering, while the second term in the expansion corresponds to the double scattering of electrons on atomic targets. The double scattering is possible in the presence of a laser field. The electron that has scattered on an atomic target may be driven back by the laser field and scatter again on the same atom. The double-scattered electrons may have considerably higher energies than those that scattered only once. We have investigated the dependence of the energy spectrum on various laser-field and incident electron parameters. The calculated electron energy spectra show the plateau-like structures with abrupt cutoffs. These cutoffs are explained by a classical analysis.

  1. Cross section database for collision processes of helium atom with charged particles. 1. Electron impact processes

    Energy Technology Data Exchange (ETDEWEB)

    Ralchenko, Yu.V.; Janev, R.K.; Kato, T. [National Inst. for Fusion Science, Toki, Gifu (Japan); Fursa, D.V.; Bray, I. [Flinder Univ., Adelaide (Australia); Heer, F.J. de [FOM Institute for Atomic and Molecular Physics, Amsterdam (Netherlands)

    2000-10-01

    A comprehensive and critically assessed cross section database for the inelastic collision processes of ground state and excited helium atoms colliding with electrons, protons and multiply-charged ions has been prepared at the Data and Planning Center at NIFS. The present report describes the first part of the database containing the recommended data for electron impact excitation and ionization of neutral helium. An states (atomic terms) with n {<=} 4 are treated individually while the states with n > 4 are considered degenerate. For the processes involving transitions to and from n > 4 levels, suitable cross section scaling relations are presented. For a large number of electron impact transitions, both from the ground and excited states, new convergent close coupling (CCC) calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in a graphical form. (author)

  2. Crystallization of Supercooled Liquid Elements Induced by Superclusters Containing Magic Atom Numbers

    Directory of Open Access Journals (Sweden)

    Robert F. Tournier

    2014-08-01

    Full Text Available A few experiments have detected icosahedral superclusters in undercooled liquids. These superclusters survive above the crystal melting temperature Tm because all their surface atoms have the same fusion heat as their core atoms, and are melted by liquid homogeneous and heterogeneous nucleation in their core, depending on superheating time and temperature. They act as heterogeneous growth nuclei of crystallized phase at a temperature Tc of the undercooled melt. They contribute to the critical barrier reduction, which becomes smaller than that of crystals containing the same atom number n. After strong superheating, the undercooling rate is still limited because the nucleation of 13-atom superclusters always reduces this barrier, and increases Tc above a homogeneous nucleation temperature equal to Tm/3 in liquid elements. After weak superheating, the most stable superclusters containing n = 13, 55, 147, 309 and 561 atoms survive or melt and determine Tc during undercooling, depending on n and sample volume. The experimental nucleation temperatures Tc of 32 liquid elements and the supercluster melting temperatures are predicted with sample volumes varying by 18 orders of magnitude. The classical Gibbs free energy change is used, adding an enthalpy saving related to the Laplace pressure change associated with supercluster formation, which is quantified for n = 13 and 55.

  3. Placing single atoms in graphene with a scanning transmission electron microscope

    Science.gov (United States)

    Dyck, Ondrej; Kim, Songkil; Kalinin, Sergei V.; Jesse, Stephen

    2017-09-01

    We employ the sub-atomically focused beam of a scanning transmission electron microscope (STEM) to introduce and controllably manipulate individual dopant atoms in a 2D graphene lattice. The electron beam is used to create defects and subsequently sputter adsorbed source materials into the graphene lattice such that individual vacancy defects are controllably passivated by Si substitutional atoms. We further document that Si point defects may be directed through the lattice via e-beam control or modified (as yet, uncontrollably) to form new defects which can incorporate new atoms into the graphene lattice. These studies demonstrate the potential of STEM for atom-by-atom nanofabrication and fundamental studies of chemical reactions in 2D materials on the atomic level.

  4. Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

    Directory of Open Access Journals (Sweden)

    Alberto Milani

    2015-02-01

    Full Text Available Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbon-atom wires (CAWs can be arranged in two possible structures: a sequence of double bonds (cumulenes, resulting in a 1D metal, or an alternating sequence of single–triple bonds (polyynes, expected to show semiconducting properties. The electronic and optical properties of CAWs can be finely tuned by controlling the wire length (i.e., the number of carbon atoms and the type of termination (e.g., atom, molecular group or nanostructure. Although linear, sp-hybridized carbon systems are still considered elusive and unstable materials, a number of nanostructures consisting of sp-carbon wires have been produced and characterized to date. In this short review, we present the main CAW synthesis techniques and stabilization strategies and we discuss the current status of the understanding of their structural, electronic and vibrational properties with particular attention to how these properties are related to one another. We focus on the use of vibrational spectroscopy to provide information on the structural and electronic properties of the system (e.g., determination of wire length. Moreover, by employing Raman spectroscopy and surface enhanced Raman scattering in combination with the support of first principles calculations, we show that a detailed understanding of the charge transfer between CAWs and metal nanoparticles may open the possibility to tune the electronic structure from alternating to equalized bonds.

  5. Apparatus for measurement of electronic-ionization cross sections of metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Golovach, D.G.; Rakhovskii, V.I.; Shustryakov, V.M.

    1987-06-01

    Automated apparatus is described for measurement of the absolute cross section of multiple and total electronic of metal atoms. Intersecting electron and modulated atomic beams with time separation of the processes of ionization and ion extraction are used. The results of measurements of the dependences of ..gamma../sub +/, ..gamma../sup +/, and ..gamma../sup + +/ of Pb and Ba on electron energy are given and compared with the data in the literature.

  6. Electron-pair densities of group 2 atoms in their {sup 1}P and {sup 3}P terms

    Energy Technology Data Exchange (ETDEWEB)

    Koga, T. [Muroran Inst. of Tech., Hokkaido (Japan). Dept. of Applied Chemistry]|[Institute Carlos I de Fisica Teorica y Computacional, Facultad de Ciencias, Universidad de Granada, Granada 18071 (Spain); Matsuyama, H. [Muroran Inst. of Tech., Hokkaido (Japan). Dept. of Applied Chemistry; Molina, J.M. [Grupo de Modelizacion y Dise no Molecular, Instituto de Biotecnologia, Universidad de Granada, Granada 18071 (Spain); Dehesa, J.S. [Institute Carlos I de Fisica Teorica y Computacional, Facultad de Ciencias, Universidad de Granada, Granada 18071 (Spain)

    1999-08-01

    Electron-pair intracule (relative motion) and extracule (center-of-mass motion) densities are studied in both position and momentum spaces for the {sup 1}P and {sup 3}P terms of the group 2 atoms Be (atomic number Z=4), Mg (Z=12), Ca (Z=20), Sr (Z=38), Ba (Z=56), and Ra (Z=88). In position space, the {sup 1}P-{sup 3}P difference in the intracule densities shows that the probability of a small interelectronic distance is larger in the triplet for all the six atoms, as reported for the lightest Be atom in the literature. The position-space extracule density clarifies that the triplet electrons are more likely to be at opposite positions with respect to the nucleus than the singlet electrons for all the atoms. In momentum space, the singlet generally has a larger probability of a small relative momentum between two electrons as a naive manifestation of the Fermi hole in the triplet. The extracule density in momentum space shows that the {sup 1}P term has a distribution larger in a large center-of-mass momentum region than the {sup 3}P term. (orig.) 27 refs.

  7. Atomic Scale Control of Competing Electronic Phases in Ultrathin Correlated Oxides

    Science.gov (United States)

    Shen, Kyle

    2015-03-01

    Ultrathin epitaxial thin films offer a number of unique advantages for engineering the electronic properties of correlated transition metal oxides. For example, atomically thin films can be synthesized to artificially confine electrons in two dimensions. Furthermore, using a substrate with a mismatched lattice constant can impose large biaxial strains of larger than 3% (Δa / a), much larger than can achieved in bulk single crystals. Since these dimensionally confined or strained systems may necessarily be less than a few unit cells thick, investigating their properties and electronic structure can be particularly challenging. We employ a combination of reactive oxide molecular beam epitaxy (MBE) and angle-resolved photoemission spectroscopy (ARPES) to investigate how dimensional confinement and epitaxial strain can be used to manipulate electronic properties and structure in correlated transition metal oxide thin films. We describe some of our recent work manipulating and studying the electronic structure of ultrathin LaNiO3 through a thickness-driven metal-insulator transition between three and two unit cells (Nature Nanotechnology 9, 443, 2014), where coherent Fermi liquid-like quasiparticles are suppressed at the metal-insulator transition observed in transport. We also will describe some recent unpublished work using epitaxial strain to drive a Lifshitz transition in atomically thin films of the spin-triplet ruthenate superconductor Sr2RuO4, where we also can dramatically alter the quasiparticle scattering rates and drive the system towards non-Fermi liquid behavior near the critical point (B. Burganov, C. Adamo, in preparation). Funding provided by the Office of Naval Research and Air Force Office of Scientific Research.

  8. Time-evolution of many active electrons in slow ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Runge, K.; Micha, D.A.

    1996-05-01

    The previously developed Eikonal/Time-dependent Hartree-Fock method is applied to slow ionic and atomic collisions involving many active electrons. The electronic density matrix is written in a basis of traveling atomic orbitals including s, p, and d-type atomic basis functions. One- and two-electron integrals are calculated in a static basis and transformed to the traveling basis. Electronic orbital polarization parameters are calculated during the collision to determine the degree of electonic orientation and alignment as a function of time. This method is currently being applied to slow collisions of hydrogen, alkali, alkali earth and rare gas atoms and ions, to calculate the time evolution of electronic energy and charge transfer, as well as orbital polarization.

  9. Analysis of Excitation and Ionization of Atoms and Molecules by Electron Impact

    CERN Document Server

    Chaudhry, Afzal

    2011-01-01

    Analysis of Excitation and Ionization of Atoms and Molecules by Electron Impact, by Afzal Chaudhry and Hans Kleinpoppen, describes in detail the measurements of the partial and total doubly differential cross sections for the multiple-ionization of rare gas atoms by electron impact. These measurements show, among other trends, the role of Auger transitions in the production of multiply ionized atoms in the region where the incident electron energy is sufficient to produce inner shell ionization. Other processes like Coster-Kronig transitions and shake off also contribute towards increasing the charge of the ions. As discussed in the book, an incident electron having energy of 6 keV, for example, in a collision with xenon atom can remove up to nine electrons! The measurements of doubly differential cross sections for the dissociative and non-dissociative ionization of hydrogen, sulfur dioxide and sulfur hexa fluoride molecular gases are also explored. The results of the measurements for the sulfur dioxide mole...

  10. Quasi-free electron-ion scattering in ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.; Bhalla, C.; Hagmann, S.; Zavodszky, P. [Kansas State Univ., Manhattan, KS (United States). J.R. MacDonald Lab.

    1999-11-01

    The electron scattering model, ESM, for ion-atom collisions refers to the scattering of a quasi-free (loosely-bound) target electron in the field of a highly charged projectile ion. Many atomic processes have been successfully described by the ESM, which relates a differential scattering cross section for an ion-atom collision process to the cross section for the corresponding pure electron-ion collision process. The following processes have been studied in ion-atom collisions: resonant and non-resonant electron-ion elastic scattering, resonant and non-resonant inelastic electron-ion scattering, and dielectronic recombination. Recently, features have been observed in electron double differential cross sections from ion-atom collisions that have been attributed to ``super elastic`` electron-ion scattering, and intra-atomic double electron scattering in the case of molecular targets. Also, evidence for triply-excited states formed by resonance excitation has been observed. A survey of the results of these studies and the status of this field of research will be presented. (orig.) 31 refs.

  11. The Strength of Chaos: Accurate Simulation of Resonant Electron Scattering by Many-Electron Ions and Atoms in the Presence of Quantum Chaos

    Science.gov (United States)

    2017-01-20

    AFRL-AFOSR-JP-TR-2017-0012 The Strength of Chaos: accurate simulation of resonant electron scattering by many-electron ions and atoms in the presence...SUBTITLE The Strength of Chaos: accurate simulation of resonant electron scattering by many- electron ions and atoms in the presence of quantum chaos...Strength of Chaos: accurate simulation of resonant electron scattering by many-electron ions and atoms in the presence of quantum chaos” Date 13

  12. Electron dose dependence of signal-to-noise ratio, atom contrast and resolution in transmission electron microscope images

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Z., E-mail: zhongbo.lee@uni-ulm.de; Rose, H.; Lehtinen, O.; Biskupek, J.; Kaiser, U.

    2014-10-15

    In order to achieve the highest resolution in aberration-corrected (AC) high-resolution transmission electron microscopy (HRTEM) images, high electron doses are required which only a few samples can withstand. In this paper we perform dose-dependent AC-HRTEM image calculations, and study the dependence of the signal-to-noise ratio, atom contrast and resolution on electron dose and sampling. We introduce dose-dependent contrast, which can be used to evaluate the visibility of objects under different dose conditions. Based on our calculations, we determine optimum samplings for high and low electron dose imaging conditions. - Highlights: • The definition of dose-dependent atom contrast is introduced. • The dependence of the signal-to-noise ratio, atom contrast and specimen resolution on electron dose and sampling is explored. • The optimum sampling can be determined according to different dose conditions.

  13. Degradation of fast electrons energy and atomic hydrogen generation in an emission plume from atomic power stations

    Science.gov (United States)

    Kolotkov, G. A.; Penin, S. T.; Chistyakova, L. K.

    2006-02-01

    The problem of remote detecting of a radioactivity in emissions from atomic power stations (APS) is devoted. The basic radionuclides contained in emissions of nuclear energy stations with various types of reactors have been analyzed. The total power spectrum of electrons is determined taking into account their multiplication. Physical and chemical reactions reducing to generation of atomic hydrogen are considered. For definition of the radiating volume in the emission from APS, the spatial distribution of atomic hydrogen concentration has been calculated with the use Pasquill- Gifford model. Power radiating by the emission plume from the APS with the BWR (Boiling Water Reactor) is estimated. It has been shown, that for estimation of radiation effect on the atmosphere, it is necessary to take into account many generations of electrons, because they have average energies exceeding considerably the ionization potentials for atoms and molecules of the atmospheric components. The area of the maximum concentration of atomic hydrogen in an emission plume can be determined by modelling the transport processes of admixture. The power radiated at frequency 1420 MHz by the volume 1 km from the APS emissions can amount to ~10 -13 W that allows one to detect the total level of activity confidently. The possible configuration of an emission plume has been calculated for various atmospheric stratification and underlying surfaces.

  14. Effective atomic number of dental smalt; Numero atomico efetivo do esmalte dentario

    Energy Technology Data Exchange (ETDEWEB)

    Rodas D, J.E.; Nogueira, M.S. [Departamento de Fisica e Matematica da FFCLRP-USP. 14040-901 Ribeirao Preto, Sao Paulo (Brazil)

    1998-12-31

    The effective atomic numbers Z are enough utilized for to characterize the interactions of ionizing radiation with matter. Particularly for the Z calculation in biological tissues and/or composed materials we need to know the relationship between the cross sections of the diverse radiations interactions with mattera and the atomic numbers Z of the constituent elements in the tissue or composed material. Normally the cross section by atom {sigma} {sup 2} is proportional to Z{sup m}. The m value depends of the iterative process type and the energy of the incident photons. In the case of the photoelectric interaction, the m vary will vary between 4,698 and 4,799 for energies between 10 to 200 keV. It was verified that constituent elements with high Z (>20) they had a major contribution. The m values for the Compton interation and the coherent scattering were calculated of similar way. Knowing the m values, we calculate the partials Z of a composed material. For the calculation of total Z, we can use alternatives starting from the equivalent atomic number corresponding to the total cross section {sigma} {sup d} tot, mc of the composed material. In this work for the calculation of Z values corresponding to diverse interations, we applied a linear regression at the values of Ln {sigma} {sup a} x LnZ for different energies. In general, to characterize a simulator material of a tissue or composed material we need to know the total Z in function of the photon energy applied to dental smalt increases until some hundreds of keV the partial values of Z owing to photoelectric effect and the coherent scattering this is owing to the smalt has a great concentration of elements with high Z. (Author)

  15. Differential electron-Cu{sup 5+} elastic scattering cross sections extracted from electron emission in ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Liao, C.; Hagmann, S.; Bhalla, C.P.; Grabbe, S.R.; Cocke, C.L.; Richard, P. [J. R. Macdonald Laboratory, Kansas State University, Manhattan, Kansas 66506 (United States); Liao, C. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109 (United States)

    1999-04-01

    We present a method of deriving energy and angle-dependent electron-ion elastic scattering cross sections from doubly differential cross sections for electron emission in ion-atom collisions. By analyzing the laboratory frame binary encounter electron production cross sections in energetic ion-atom collisions, we derive projectile frame differential cross sections for electrons elastically scattered from highly charged projectile ions in the range between 60{degree} and 180{degree}. The elastic scattering cross sections are observed to deviate strongly from the Rutherford cross sections for electron scattering from bare nuclei. They exhibit strong Ramsauer-Townsend electron diffraction in the angular distribution of elastically scattered electrons, providing evidence for the strong role of screening played in the collision. Experimental data are compared with partial-wave calculations using the Hartree-Fock model. {copyright} {ital 1999} {ital The American Physical Society}

  16. A simple analytical model for electronic conductance in a one dimensional atomic chain across a defect

    Energy Technology Data Exchange (ETDEWEB)

    Khater, Antoine; Szczesniak, Dominik [Laboratoire de Physique de l' Etat Condense UMR 6087, Universite du Maine, 72085 Le Mans (France)

    2011-04-01

    An analytical model is presented for the electronic conductance in a one dimensional atomic chain across an isolated defect. The model system consists of two semi infinite lead atomic chains with the defect atom making the junction between the two leads. The calculation is based on a linear combination of atomic orbitals in the tight-binding approximation, with a single atomic one s-like orbital chosen in the present case. The matching method is used to derive analytical expressions for the scattering cross sections for the reflection and transmission processes across the defect, in the Landauer-Buttiker representation. These analytical results verify the known limits for an infinite atomic chain with no defects. The model can be applied numerically for one dimensional atomic systems supported by appropriate templates. It is also of interest since it would help establish efficient procedures for ensemble averages over a field of impurity configurations in real physical systems.

  17. Atomic-Scale Control of Electron Transport through Single Molecules

    DEFF Research Database (Denmark)

    Wang, Y. F.; Kroger, J.; Berndt, R.

    2010-01-01

    Tin-phthalocyanine molecules adsorbed on Ag(111) were contacted with the tip of a cryogenic scanning tunneling microscope. Orders-of-magnitude variations of the single-molecule junction conductance were achieved by controllably dehydrogenating the molecule and by modifying the atomic structure...

  18. Electron Rydberg wave packets in one-dimensional atoms

    Indian Academy of Sciences (India)

    An expression for the transition probability or form factor in one-dimensional Rydberg atom irradiated by short half-cycle pulse was constructed. In applicative contexts, our expression was found to be more useful than the corresponding result given by Landau and Lifshitz. Using the new expression for the form factor, the ...

  19. Mapping atomic motions with ultrabright electrons: towards fundamental limits in space-time resolution.

    Science.gov (United States)

    Manz, Stephanie; Casandruc, Albert; Zhang, Dongfang; Zhong, Yinpeng; Loch, Rolf A; Marx, Alexander; Hasegawa, Taisuke; Liu, Lai Chung; Bayesteh, Shima; Delsim-Hashemi, Hossein; Hoffmann, Matthias; Felber, Matthias; Hachmann, Max; Mayet, Frank; Hirscht, Julian; Keskin, Sercan; Hada, Masaki; Epp, Sascha W; Flöttmann, Klaus; Miller, R J Dwayne

    2015-01-01

    The long held objective of directly observing atomic motions during the defining moments of chemistry has been achieved based on ultrabright electron sources that have given rise to a new field of atomically resolved structural dynamics. This class of experiments requires not only simultaneous sub-atomic spatial resolution with temporal resolution on the 100 femtosecond time scale but also has brightness requirements approaching single shot atomic resolution conditions. The brightness condition is in recognition that chemistry leads generally to irreversible changes in structure during the experimental conditions and that the nanoscale thin samples needed for electron structural probes pose upper limits to the available sample or "film" for atomic movies. Even in the case of reversible systems, the degree of excitation and thermal effects require the brightest sources possible for a given space-time resolution to observe the structural changes above background. Further progress in the field, particularly to the study of biological systems and solution reaction chemistry, requires increased brightness and spatial coherence, as well as an ability to tune the electron scattering cross-section to meet sample constraints. The electron bunch density or intensity depends directly on the magnitude of the extraction field for photoemitted electron sources and electron energy distribution in the transverse and longitudinal planes of electron propagation. This work examines the fundamental limits to optimizing these parameters based on relativistic electron sources using re-bunching cavity concepts that are now capable of achieving 10 femtosecond time scale resolution to capture the fastest nuclear motions. This analysis is given for both diffraction and real space imaging of structural dynamics in which there are several orders of magnitude higher space-time resolution with diffraction methods. The first experimental results from the Relativistic Electron Gun for Atomic

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

    Science.gov (United States)

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

    2013-10-09

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

  1. Modern methods for calculations of photoionization and electron impact ionization of two-electron atoms and molecules

    CERN Document Server

    Serov, Vladislav V; Sergeeva, Tatiana A; Vinitsky, Sergue I

    2012-01-01

    A review of some recently developed methods of calculating multiple differential cross-sections of photoionization and electron impactionization of atoms and molecules having two active electrons is presented. The methods imply original approaches to calculating three-particle Coulomb wave functions. The external complex scaling method and the formalism of the Schroedinger equation with a source in the right-hand side are considered. Efficiency of the time-dependent approaches to the scattering problem, such as the paraxial approximation and the time-dependent scaling, is demonstrated. An original numerical method elaborated by the authors for solving the 6D Schroedinger equation for an atom with two active electrons, based on the Chang-Fano transformation and the discrete variable representation, is formulated. Basing on numerical simulations, the threshold behavior of angular distributions of two-electron photoionization of the negative hydrogen ion and helium atom, and multiple differential cross-sections ...

  2. Influence of electron motion in target atom on stopping power for low-energetic ions

    Directory of Open Access Journals (Sweden)

    Stevanović Nenad

    2012-01-01

    Full Text Available In this paper the stopping power was calculated, representing the electrons of the target atom as an assembly of quantum oscillators. It was considered that the electrons in the atoms have some velocity before interaction with the projectile, which is the main contribution of this paper. The influence of electron velocity on stopping power for different projectiles and targets was investigated. It was found that the velocity of the electron stopping power has the greatest influence at low energies of the projectile.

  3. Off-diagonal geometric phase of atom-electron coupling in hydrogen atom

    OpenAIRE

    Zhu, Guo-Qiang

    2009-01-01

    In this paper, the off-diagonal geometric phase of thermal state in hydrogen atom under the effects of external magnetic field is considered. Increasing temperature tends to suppress the off-diagonal geometric phase, including 1-order and 2-order cases. On the other hand, the relationship between the geometric phase and external magnetic field is discussed.

  4. Inorganic WS{sub 2} nanotubes revealed atom by atom using ultra-high-resolution transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bar Sadan, Maya; Heidelmann, Markus; Houben, Lothar [Forschungszentrum Juelich GmbH, Institute of Solid State Research and Ernst Ruska Centre for Microscopy and Spectroscopy with Electrons, Juelich (Germany); Tenne, Reshef [Weizmann Institute of Science, Materials and Interfaces Department, Rehovot (Israel)

    2009-08-15

    The characterization of nanostructures to the atomic dimensions becomes more important, as devices based on a single particle are being produced. In particular, inorganic nanotubes were shown to host interesting properties making them excellent candidates for various devices. The WS{sub 2} nanotubes outperform the bulk in their mechanical properties offering numerous applications especially as part of high strength nanocomposites. In contrast, their electrical properties are less remarkable. The structure-function relationship can be investigated by aberration-corrected high-resolution transmission electron microscopy (HRTEM), which enables the insight into their atomic structure as well as performing spectroscopic measurements down to the atomic scale. In the present work, the deciphering of atomic structure and the chiral angle of the different shells in a multiwall WS{sub 2} nanotube is demonstrated. In certain cases, the helicity of the structure can also be deduced. Finally, first electron energy loss spectra (EELS) of a single tube are presented, acquired by a new acquisition technique that allows for high spatial resolution (denoted StripeSTEM). The measured band gap values correspond with the values found in literature for thin films, obtained by spectroscopic techniques, and are higher than the values resulting from STM measurements. (orig.)

  5. Strong dependence of shake probability on valence electron state for the inner-shell ionization of atoms

    Energy Technology Data Exchange (ETDEWEB)

    Kupliauskiene, A [Institute of Theoretical Physics and Astronomy of Vilnius University, A Gostauto 12, 2600 Vilnius (Lithuania); Glemza, K [Vilnius University, Sauletekio 9, Vilnius (Lithuania)

    2002-11-28

    The probability of the shaking process accompanying inner-shell ionization (expressed as the square of the overlap integrals of valence electron radial orbitals in the initial and final states) is calculated for a number of second- and third-row atoms and singly and doubly charged ions (in the excited states of n{sub 0} l{sub 0}{sup N} nl (3{<=}n{<=}9, 0{<=}l{<=}3)). Enormous differences are found for the low-excited n s and n p states between shake probabilities that are calculated using numerical solutions of Hartree-Fock equations and hydrogenic radial orbitals (with an effective nuclear charge and with an effective principal quantum number obtained from experimental binding energies). The results can be a useful guide in the search for strong relaxation effects in the Auger decay and inner-shell ionization of excited atoms and ions by photons and electrons as well as in sudden-perturbation approximation calculations.

  6. Development of francium atomic beam for the search of the electron electric dipole moment

    Directory of Open Access Journals (Sweden)

    Sato Tomoya

    2014-03-01

    Full Text Available For the measurement of the electron electric dipole moment using Fr atoms, a Fr ion-atom conversion is one of the most critical process. An ion-atom converter based on the “orthotropic” type of Fr source has been developed. This converter is able to convert a few keV Fr ion beam to a thermal atomic beam using a cycle of the surface ionization and neutralization. In this article, the development of the converter is reported.

  7. Electronic state of europium atoms on surface of oxidized tungsten

    CERN Document Server

    Davydov, S Y

    2001-01-01

    The energy scheme of the europium atoms adsorption system on the tungsten surface, coated with the oxygen monolayer, is considered. The evaluations of the europium adatoms charged state on the oxidized tungsten surface are performed. It is established, that europium, adsorbed at the oxidized tungsten surface, is a positive ion with the charge close to the unit. The zonal scheme of the Eu-O/W adsorption system for the europium low and high concentrations is proposed

  8. Creation, destruction, and transfer of atomic multipole moments by electron scattering: Quantum-mechanical treatment

    Science.gov (United States)

    Csanak, G.; Kilcrease, D. P.; Fursa, D. V.; Bray, I.

    2008-12-01

    Using the wave-packet propagation method of Rodberg and Thaler and the density matrix method of Fano and Blum, we have defined by completely quantum-mechanical methods the cross sections for the creation, destruction, and transfer of atomic multipole moments by both elastic and inelastic scattering of electrons by atomic targets. All cross sections obtained quantum mechanically, except for the coherence transfer cross sections, agree in form with those obtained semiclassically by Fujimoto and co-workers. We also used the converged close-coupling (CCC) method to calculate numerically some of the above cross sections for selected transitions in electron scattering from hydrogen and barium atoms.

  9. Low-energy measurements of electron capture by multicharged ions from excited hydrogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Havener, C.C. (Oak Ridge National Laboratory, Oak Ridge, Tennesse 37831-6372 (United States)); Haque, M.A. (Alcorn State University, Lorman, Mississippi 39096 (United States)); Smith, A.C.H. (University College London, WC1E 6BT (United Kingdom)); Urbain, X. (Universite Catholique de Louvain, Chemin du Cyclotron 2, B-1348 Louvain-la-Neuve (Belgium)); Zeijlmans van Emmichoven, P.A. (Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6372 (United States) Joint Institute for Heavy Ion Research, Holifield Heavy Ion Research Facility, Oak Ridge, Tennessee 37831-6374 (United States))

    1993-06-05

    For very low collision energies electron capture from excited hydrogen by multicharged ions is characterized by enormous cross sections, the predicted maximum being comparable to the geometric size of the Rydberg atom. The ion-atom merged-beams technique is being used to study these collisions for the variety of charge states and the wide range of energies (0.1 to 1000 eV/amu) accessible to the apparatus. A neutral D beam containing a Rydberg atom population proportional to 1/n[sup 3] is produced by collisional electron detachment of 8 keV D[sup [minus

  10. Probing electronic state at atomic scale on the surface of SrVO3 film

    Science.gov (United States)

    Okada, Yoshinori; Shimizu, Ryota; Shiraki, Susumu; Hitosugi, Taro

    2014-03-01

    Probing electronic structure of atomically well controlled surface of Perovskite-type 3d transition-metal oxides have been attracting much interest because of their intriguing emergent physical properties by heterostructure engineering. In this study, we have especially focused on SrVO3, where importance of correlation effects has been considered. We successfully obtained atomically flat surfaces of SrVO3, which gave us the great opportunity to visualize correlated electronic state at atomic scale by means of spectroscopic imaging scanning tunneling spectroscopy. Based on the experimental data, we discuss spectroscopic signature of many body effects on the surface of SrVO3 system.

  11. Atomic holography with electrons and x-rays: Theoretical and experimental studies

    Energy Technology Data Exchange (ETDEWEB)

    Len, Patrick Michael [Univ. of California, Davis, CA (United States). Dept. of Physics

    1997-06-01

    Gabor first proposed holography in 1948 as a means to experimentally record the amplitude and phase of scattered wavefronts, relative to a direct unscattered wave, and to use such a "hologram" to directly image atomic structure. But imaging at atomic resolution has not yet been possible in the way he proposed. Much more recently, Szoeke in 1986 noted that photoexcited atoms can emit photoelectron of fluorescent x-ray wavefronts that are scattered by neighboring atoms, thus yielding the direct and scattered wavefronts as detected in the far field that can then be interpreted as holographic in nature. By now, several algorithms for directly reconstructing three-dimensional atomic images from electron holograms have been proposed (e.g. by Barton) and successfully tested against experiment and theory. Very recently, Tegze and Faigel, and Grog et al. have recorded experimental x-ray fluorescence holograms, and these are found to yield atomic images that are more free of the kinds of aberrations caused by the non-ideal emission or scattering of electrons. The basic principles of these holographic atomic imaging methods are reviewed, including illustrative applications of the reconstruction algorithms to both theoretical and experimental electron and x-ray holograms. The author also discusses the prospects and limitations of these newly emerging atomic structural probes.

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

    Directory of Open Access Journals (Sweden)

    Monique Williams

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

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

    Science.gov (United States)

    Williams, Monique; Bozhilov, Krassimir; Ghai, Sanjay; Talbot, Prue

    2017-01-01

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

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

    Science.gov (United States)

    Williams, Monique; Bozhilov, Krassimir; Ghai, Sanjay; Talbot, Prue

    2017-01-01

    Objective Our purpose was to quantify 36 inorganic chemical elements in aerosols from disposable electronic cigarettes (ECs) and electronic hookahs (EHs), examine the effect of puffing topography on elements in aerosols, and identify the source of the elements. Methods Thirty-six inorganic chemical elements and their concentrations in EC/EH aerosols were determined using inductively coupled plasma optical emission spectroscopy, and their source was identified by analyzing disassembled atomizers using scanning electron microscopy and energy dispersive X-ray spectroscopy. Results Of 36 elements screened, 35 were detected in EC/EH aerosols, while only 15 were detected in conventional tobacco smoke. Some elements/metals were present in significantly higher concentrations in EC/EH aerosol than in cigarette smoke. Concentrations of particular elements/metals within EC/EH brands were sometimes variable. Aerosols generated at low and high air-flow rates produced the same pattern of elements, although the total element concentration decreased at the higher air flow rate. The relative amount of elements in the first and last 60 puffs was generally different. Silicon was the dominant element in aerosols from all EC/EH brands and in cigarette smoke. The elements appeared to come from the filament (nickel, chromium), thick wire (copper coated with silver), brass clamp (copper, zinc), solder joints (tin, lead), and wick and sheath (silicon, oxygen, calcium, magnesium, aluminum). Lead was identified in the solder and aerosol of two brands of EHs (up to 0.165 μg/10 puffs). Conclusion These data show that EC/EH aerosols contain a mixture of elements, including heavy metals, with concentrations often significantly higher than in conventional cigarette smoke. While the health effects of inhaling mixtures of heated metals is currently not known, these data will be valuable in future risk assessments involving EC/EH elements/metals. PMID:28414730

  15. A versatile atomic force microscope integrated with a scanning electron microscope

    Science.gov (United States)

    Kreith, J.; Strunz, T.; Fantner, E. J.; Fantner, G. E.; Cordill, M. J.

    2017-05-01

    A versatile atomic force microscope (AFM), which can be installed in a scanning electron microscope (SEM), is introduced. The flexible design of the instrument enables correlated analysis for different experimental configurations, such as AFM imaging directly after nanoindentation in vacuum. In order to demonstrate the capabilities of the specially designed AFM installed inside a SEM, slip steps emanating around nanoindents in single crystalline brass were examined. This example showcases how the combination of AFM and SEM imaging can be utilized for quantitative dislocation analysis through the measurement of the slip step heights without the hindrance of oxide formation. Finally, an in situ nanoindentation technique is introduced, illustrating the use of AFM imaging during indentation experiments to examine plastic deformation occurring under the indenter tip. The mechanical indentation data are correlated to the SEM and AFM images to estimate the number of dislocations emitted to the surface.

  16. Atomic Resolution Imaging with a sub-50 pm Electron Probe

    Energy Technology Data Exchange (ETDEWEB)

    Erni, Rolf P.; Rossell, Marta D.; Kisielowski, Christian; Dahmen, Ulrich

    2009-03-02

    Using a highly coherent focused electron probe in a 5th order aberration-corrected transmission electron microscope, we report on resolving a crystal spacing less than 50 pm. Based on the geometrical source size and residual coherent and incoherent axial lens aberrations, an electron probe is calculated, which is theoretically capable of resolving an ideal 47 pm spacing with 29percent contrast. Our experimental data show the 47 pm spacing of a Ge 114 crystal imaged with 11-18percent contrast at a 60-95percent confidence level, providing the first direct evidence for sub 50-pm resolution in ADF STEM imaging.

  17. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  18. Features of atomic images reconstructed from photoelectron, Auger electron, and internal detector electron holography using SPEA-MEM

    Energy Technology Data Exchange (ETDEWEB)

    Matsushita, Tomohiro, E-mail: matusita@spring8.or.jp [Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Hyogo 679-5198 (Japan); Matsui, Fumihiko [Graduate School of Materials Science, Nara Institute of Science and Technology, Ikoma, Nara 630-0192 (Japan)

    2014-08-15

    Highlights: • We develop a 3D atomic image reconstruction algorithm for photoelectron, Auger electron, and internal detector holography. • We examine the shapes of the atomic images reconstructed by using a developed kernel function. • We examine refraction effect at surface, limitation effect of the hologram data, energy resolution effect, and angular resolution effect. • These discussions indicate the experimental requirements to obtain the clear 3D atomic image. - Abstract: Three-dimensional atomic images can be reconstructed from photoelectron, Auger electron, and internal detector electron holograms using a scattering pattern extraction algorithm using the maximum entropy method (SPEA-MEM) that utilizes an integral transform. An integral kernel function for the integral transform is the key to clear atomic image reconstruction. We composed the kernel function using a scattering pattern function and estimated its ability. Image distortion caused by multiple scattering was also evaluated. Four types of Auger electron wave functions were investigated, and the effect of these wave function types was estimated. In addition, we addressed refraction at the surface, the effects of data limitation, and energy and angular resolutions.

  19. A simple model for atomic layer doped field-effect transistor (ALD-FET) electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Mora R, M.E. [Centro de Investigaciones en Optica, Unidad Aguascalientes. Juan de Montoro 207, Zona Centro, 20000 Aguascalientes (Mexico); Gaggero S, L.M. [Escuela de Fisica, Universidad Autonoma de Zacatecas, Av. Preparatoria 301, 98060 Zacatecas (Mexico)

    1998-12-31

    We propose a simple potential model based on the Thomas-Fermi approximation to reproduce the main properties of the electronic structure of an atomic layer doped field effect transistor. Preliminary numerical results for a Si-based ALD-FET justify why bound electronic states are not observed in the experiment. (Author)

  20. Desorption of H atoms from graphite (0001) using XUV free electron laser pulses

    DEFF Research Database (Denmark)

    Siemer, B.; Olsen, Thomas; Hoger, T.

    2010-01-01

    , and identifies the highest vibrational state in the adsorbate potential as a major source for the slow atoms. It is evident that multiple electron scattering processes are required for this desorption. A direct electronic excitation of a repulsive hydrogen-carbon bond seems not to be important....

  1. ELECTRON-CAPTURE IN HIGHLY-CHARGED ION-ATOM COLLISIONS

    NARCIS (Netherlands)

    MORGENSTERN, R

    1993-01-01

    An attempt is made to identify the most important mechanisms responsible for the rearrangement of electrons during collisions between multiply charged ions and atoms at keV energies. It is discussed to which extent the influence of binding energy, angular momentum of heavy particles and electrons,

  2. Effect of vacuum polarization on the excitation of hydrogen atom by electron impact

    Directory of Open Access Journals (Sweden)

    Sujata Bhattacharyya

    1981-01-01

    for 1S−2S excitation of the hydrogen atom by electron impact. The excitation amplitude calculated field theoretically is found to be lowered by 0.47t2/(t2+93 where t2=4|P−Q|2, P and Q being the momenta of the incident and scattered electrons respectively.

  3. Theory and computation of few-electron atoms in intense laser fields

    CERN Document Server

    Moore, L

    2001-01-01

    experimental peak laser intensity measurement. At 780 nm preliminary results of a comparable calculation of double-ionization are given. In anticipation of a high intensity, high frequency radiation source becoming available in Germany by 2003, a calculation at 14 nm has also been performed. Momentum distributions have revealed the new process of double-electron above threshold ionization. In this process both electrons absorb excess photons during double-ionization. The study of the helium atom-exposed to an intense laser field forms the topic of this thesis. In the context of laser-atom interactions, a laser is said to be intense if the force it exerts on an electron in an atomic orbital is comparable to the force experienced by that electron due to the binding atomic potential. The electronic response of the helium atom to an intense laser field is governed by the interactions of the two electrons between themselves, with the nucleus and with the field. The problem therefore is the fundamental three-body p...

  4. Atomic resolution electrostatic potential mapping of graphene sheets by off-axis electron holography

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, David, E-mail: david.cooper@cea.fr [University Grenoble Alpes, F-38000 Grenoble (France); CEA, LETI, MINATEC Campus, F-38054, Grenoble (France); Pan, Cheng-Ta; Haigh, Sarah [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom)

    2014-06-21

    Off-axis electron holography has been performed at atomic resolution with the microscope operated at 80 kV to provide electrostatic potential maps from single, double, and triple layer graphene. These electron holograms have been reconstructed in order to obtain information about atomically resolved and mean inner potentials. We propose that off-axis electron holography can now be used to measure the electrical properties in a range of two-dimensional semiconductor materials and three dimensional devices comprising stacked layers of films to provide important information about their electrical properties.

  5. Electronic and atomic structure of the AlnHn+2 clusters

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Alonso, J.A.

    2008-01-01

    The electronic and atomic structure of the family of hydrogenated Al clusters AlnHn+2 with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest...... a polyhedron of n vertices and n H atoms form strong H-Al terminal bonds; one pair of electrons is involved in each of those bonds. The remaining n+1 electron pairs form a delocalized cloud over the surface of the Al cage. The clusters fulfilling the Wade-Mingos rule have wider HOMO-LUMO gaps...

  6. Imaging screw dislocations at atomic resolution by aberration-corrected electron optical sectioning.

    Science.gov (United States)

    Yang, H; Lozano, J G; Pennycook, T J; Jones, L; Hirsch, P B; Nellist, P D

    2015-06-04

    Screw dislocations play an important role in materials' mechanical, electrical and optical properties. However, imaging the atomic displacements in screw dislocations remains challenging. Although advanced electron microscopy techniques have allowed atomic-scale characterization of edge dislocations from the conventional end-on view, for screw dislocations, the atoms are predominantly displaced parallel to the dislocation line, and therefore the screw displacements are parallel to the electron beam and become invisible when viewed end-on. Here we show that screw displacements can be imaged directly with the dislocation lying in a plane transverse to the electron beam by optical sectioning using annular dark field imaging in a scanning transmission electron microscope. Applying this technique to a mixed [a+c] dislocation in GaN allows direct imaging of a screw dissociation with a 1.65-nm dissociation distance, thereby demonstrating a new method for characterizing dislocation core structures.

  7. Measuring exchange interactions between atomic spins using electron spin resonance STM

    Science.gov (United States)

    Yang, Kai; Paul, William; Natterer, Fabian; Choi, Taeyoung; Heinrich, Andreas; Lutz, Christopher

    Exchange interactions between neighboring atoms give rise to magnetic order in magnetic materials. As the size of the electronic device is miniaturized toward the limit of single atoms, magnetic nanostructures such as coupled atomic dimers and clusters are explored more as prototypes for possible data storage, spintronics as well as quantum computing applications. Characterizing inter-atom exchange interactions calls for increasing spatial resolution and higher energy sensitivity to better understand this fundamental interaction. Here, using spin-polarized scanning tunneling microscopy (STM), we studied a magnetically coupled atomic dimer consisting of two 3d transition metal atoms, with one adsorbed on an insulating layer (MgO) and the other attached to the STM tip. We demonstrate the ability to measure the short-range exchange interaction between the two atomic spins with orders-of-magnitude variation ranging from milli-eV all the way to micro-eV. This is realized by the successful combination of inelastic electron tunneling spectroscopy (IETS) and electron spin resonance (ESR) techniques in STM implemented at different energy scales. We unambiguously confirm the exponential decay behavior of the direct exchange interaction.

  8. Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

    Science.gov (United States)

    Cole, Daniel J; Vilseck, Jonah Z; Tirado-Rives, Julian; Payne, Mike C; Jorgensen, William L

    2016-05-10

    Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polarization in larger molecules or proteins, and the parametrization process is labor-intensive. Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturally include polarization effects in charge and Lennard-Jones parameters, and scale well to systems comprised of thousands of atoms, including proteins. The feasibility and benefits of this approach are demonstrated by computing free energies of hydration, properties of pure liquids, and the relative binding free energies of indole and benzofuran to the L99A mutant of T4 lysozyme.

  9. Efficient elastic imaging of single atoms on ultrathin supports in a scanning transmission electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Hovden, Robert, E-mail: rmh244@cornell.edu [School of Applied and Engineering Physics, Cornell University, Ithaca, NY 148532 (United States); Muller, David A. [School of Applied and Engineering Physics, Cornell University, Ithaca, NY 148532 (United States); Kavli Institute at Cornell for Nanoscale Science, Ithaca, NY 14853 (United States)

    2012-12-15

    Mono-atomic-layer membranes such as graphene offer new opportunities for imaging and detecting individual light atoms in transmission electron microscopes (TEM). For such applications where multiple scattering and diffraction effects are weak, we evaluate the detection efficiency and interpretability of single atom images for the most common detector geometries using quantitative quantum mechanical simulations. For well-resolved and atomically-thin specimens, the low angle annular dark field (LAADF) detector can provide a significant increase in signal-to-noise over other common detector geometries including annular bright field and incoherent bright field. This dramatically improves the visibility of organic specimens on atomic-layer membranes. Simulations of Adenosine Triphosphate (ATP) imaged under ideal conditions indicate the minimal dose requirements for elastic imaging by STEM or conventional TEM still exceed previously reported dose limits. -- Highlights: Black-Right-Pointing-Pointer Graphene offers new opportunities for imaging individual light atoms in electron microscopes. Black-Right-Pointing-Pointer For ultrathin materials, a low angle annular dark field detector can provide a SNR comparable to TEM. Black-Right-Pointing-Pointer LAADF dramatically improves the visibility of organic specimens on atomic-layer membranes. Black-Right-Pointing-Pointer Simulations for atomic imaging of ATP nucleotides exceed the molecules' dose limits.

  10. Quantitative measurement of the nanoparticle size and number concentration from liquid suspensions by atomic force microscopy.

    Science.gov (United States)

    Baalousha, M; Prasad, A; Lead, J R

    2014-05-01

    Microscopy techniques are indispensable to the nanoanalytical toolbox and can provide accurate information on the number size distribution and number concentration of nanoparticles (NPs) at low concentrations (ca. ppt to ppb range) and small sizes (ca. microscopy techniques are limited by the traditional sample preparation based on drying a small volume of suspension of NPs on a microscopy substrate. This method is limited by low recovery of NPs (ca. atomic force microscopy (AFM) that overcomes the above-mentioned shortcomings and allows full recovery and representativeness of the NPs under consideration by forcing the NPs into the substrate via ultracentrifugation and strongly attaches the NPs to the substrate by surface functionalization of the substrate or by adding cations to the NP suspension. The high efficiency of the analysis is demonstrated by the uniformity of the NP distribution on the substrate (that is low variability between the number of NPs counted on different images on different areas of the substrate), the high recovery of the NPs up to 71%) and the good correlation (R > 0.95) between the mass and number concentrations. Therefore, for the first time, we developed a validated quantitative sampling technique that enables the use of the full capabilities of microscopy tools to quantitatively and accurately determine the number size distribution and number concentration of NPs at environmentally relevant low concentrations (i.e. 0.34-100 ppb). This approach is of high environmental relevance and can be applied widely in environmental nanoscience and nanotoxicology for (i) measuring the number concentration dose in nanotoxicological studies and (ii) accurately measuring the number size distribution of NPs; both are key requirements for the implementation of the European Commission recommendation for definition of nanomaterials.

  11. Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.

    Science.gov (United States)

    Torres, A E; Fomine, S

    2015-04-28

    The electronic structure of graphene nanoribbons doped with a graphitic type of nitrogen atoms has been studied using B3LYP, B2PLYP and CAS methods. In all but one case the restricted B3LYP solutions were unstable and the CAS calculations provided evidence for the multiconfigurational nature of the ground state with contributions from two dominant configurations. The relative stability of the doped nanoribbons depends mostly on the mutual position of the dopant atoms and notably less on the position of nitrogen atoms within the nanoribbon. N-graphitic doping affects cationic states much more than anionic ones due the participation of the nitrogen atoms in the stabilization of the positive charge, resulting in a drop in ionization energies (IPs) for N-graphitic doped systems. Nitrogen atoms do not participate in the negative charge stabilization of anionic species and, therefore, the doping does not affect the electron affinities (EAs). The unrestricted B3LYP method is the method of choice for the calculation of IPs and EAs. Restricted B3LYP and B2PLYP produces unreliable results for both IPs and EAs while CAS strongly underestimates the electron affinities. This is also true for the reorganization energies where restricted B3LYP produces qualitatively incorrect results. Doping changes the reorganization energy of the nanoribbons; the hole reorganization energy is generally higher than the corresponding electron reorganization energy due to the participation of nitrogen atoms in the stabilization of the positive charge.

  12. YUP.SCX: coaxing atomic models into medium resolution electron density maps.

    Science.gov (United States)

    Tan, Robert K-Z; Devkota, Batsal; Harvey, Stephen C

    2008-08-01

    The structures of large macromolecular complexes in different functional states can be determined by cryo-electron microscopy, which yields electron density maps of low to intermediate resolutions. The maps can be combined with high-resolution atomic structures of components of the complex, to produce a model for the complex that is more accurate than the formal resolution of the map. To this end, methods have been developed to dock atomic models into density maps rigidly or flexibly, and to refine a docked model so as to optimize the fit of the atomic model into the map. We have developed a new refinement method called YUP.SCX. The electron density map is converted into a component of the potential energy function to which terms for stereochemical restraints and volume exclusion are added. The potential energy function is then minimized (using simulated annealing) to yield a stereochemically-restrained atomic structure that fits into the electron density map optimally. We used this procedure to construct an atomic model of the 70S ribosome in the pre-accommodation state. Although some atoms are displaced by as much as 33A, they divide themselves into nearly rigid fragments along natural boundaries with smooth transitions between the fragments.

  13. Reply to ``Comment on `Imaging the atomic orbitals of carbon atomic chains with field-emission electron microscopy' ''

    Science.gov (United States)

    Mikhailovskij, I. M.; Sadanov, E. V.; Mazilova, T. I.; Ksenofontov, V. A.; Velicodnaja, O. A.

    2010-03-01

    In our recent paper [I. M. Mikhailovskij, E. V. Sadanov, T. I. Mazilova, V. A. Ksenofontov, and O. A. Velicodnaja, Phys. Rev. B 80, 165404 (2009)], we have presented evidence for field emission from individual orbitals of self-standing carbon chains, which can be used for real-space imaging of the end-atom orbitals with a field-emission electron microscope (FEEM). In this reply to the preceding Comment, we refer to the issues brought up there, which concern the viewpoint that the observed spontaneous mutual transformations of FEEM patterns have been attributed to the ligand-induced symmetry breaking by calling attention to the role of hydrogen atoms unavoidable in most nanostructured carbon materials.

  14. Averaging scheme for atomic resolution off-axis electron holograms.

    Science.gov (United States)

    Niermann, T; Lehmann, M

    2014-08-01

    All micrographs are limited by shot-noise, which is intrinsic to the detection process of electrons. For beam insensitive specimen this limitation can in principle easily be circumvented by prolonged exposure times. However, in the high-resolution regime several instrumental instabilities limit the applicable exposure time. Particularly in the case of off-axis holography the holograms are highly sensitive to the position and voltage of the electron-optical biprism. We present a novel reconstruction algorithm to average series of off-axis holograms while compensating for specimen drift, biprism drift, drift of biprism voltage, and drift of defocus, which all might cause problematic changes from exposure to exposure. We show an application of the algorithm utilizing also the possibilities of double biprism holography, which results in a high quality exit-wave reconstruction with 75 pm resolution at a very high signal-to-noise ratio. Copyright © 2014 Elsevier Ltd. All rights reserved.

  15. Imaging Individual Molecules and Atoms by Aberration-Corrected Transmission Electron Microscopy

    Science.gov (United States)

    Sato, Yuta; Suenaga, Kazutomo

    Spherical aberration correctors recently developed for transmission electron microscopes (TEM) and scanning TEM (STEM) have enabled direct imaging of single molecules and atoms at low electron acceleration voltages. Here, we review some recent studies on carbon nanotubes (CNTs) and fullerene nanopeapods using aberration-corrected TEM/STEM operated at 120 kV or lower voltages. Local structures of individual CNTs are visualized in details including various defects such as atomic vacancies and so-called Stone-Wales defects. Atomic-level structures of fullerene molecules inside CNTs are unambiguously visualized. Single atoms of lanthanides and calcium in nanopeapods are identified by using STEM-EELS operated at 60 kV.

  16. Correction: Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy.

    Science.gov (United States)

    Amano, Ken-Ichi; Liang, Yunfeng; Miyazawa, Keisuke; Kobayashi, Kazuya; Hashimoto, Kota; Fukami, Kazuhiro; Nishi, Naoya; Sakka, Tetsuo; Onishi, Hiroshi; Fukuma, Takeshi

    2016-08-07

    Correction for 'Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy' by Ken-ichi Amano et al., Phys. Chem. Chem. Phys., 2016, 18, 15534-15544.

  17. Concept of effective atomic number and effective mass density in dual-energy X-ray computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Bonnin, Anne, E-mail: annebonnin@free.fr [ESRF, 6 Jules Horowitz, F-38073 Grenoble Cedex (France); LVA, Vibrations and Acoustic Laboratory, INSA-Lyon, Université de Lyon, F-69621 Villeurbanne Cedex (France); Duvauchelle, Philippe, E-mail: philippe.duvauchelle@insa-lyon.fr [LVA, Vibrations and Acoustic Laboratory, INSA-Lyon, Université de Lyon, F-69621 Villeurbanne Cedex (France); Kaftandjian, Valérie [LVA, Vibrations and Acoustic Laboratory, INSA-Lyon, Université de Lyon, F-69621 Villeurbanne Cedex (France); Ponard, Pascal [Thales Electron Devices SAS, 2 Rue Marcel Dassault, BP23 78141 Vélizy, Villacoublay Cedex (France)

    2014-01-01

    This paper focuses on dual-energy X-ray computed tomography and especially the decomposition of the measured attenuation coefficient in a mass density and atomic number basis. In particular, the concept of effective atomic number is discussed. Although the atomic number is well defined for chemical elements, the definition of an effective atomic number for any compound is not an easy task. After reviewing different definitions available in literature, a definition related to the method of measurement and X-ray energy, is suggested. A new concept of effective mass density is then introduced in order to characterize material from dual-energy computed tomography. Finally, this new concept and definition are applied on a simulated case, focusing on explosives identification in luggage.

  18. Systematic measurements of opacity dependence on temperature, density, and atomic number at stellar interior conditions

    Science.gov (United States)

    Nagayama, Taisuke

    2017-10-01

    Model predictions for iron opacity are notably different from measurements performed at matter conditions similar to the boundary between the solar radiation and convection zones. The calculated iron opacities have narrower spectral lines, weaker quasi-continuum at short wavelength, and deeper opacity windows than the measurements. If correct, these measurements help resolve a decade old problem in solar physics. A key question is therefore: What is responsible for the model-data discrepancy? The answer is complex because the experiments are challenging and opacity theories depend on multiple entangled physical processes such as the influence of completeness and accuracy of atomic states, line broadening, contributions from myriad transitions from excited states, and multi-photon absorption processes. To help determine the cause of this discrepancy, a systematic study of opacity variation with temperature, density, and atomic number is underway. Measurements of chromium, iron, and nickel opacities have been performed at two different temperatures and densities. The collection of measured opacities provides constraints on hypotheses to explain the discrepancy. We will discuss implications of measured opacities, experimental errors, and possible opacity model refinements. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

  19. Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size.

    Science.gov (United States)

    Rahm, J Magnus; Erhart, Paul

    2017-09-13

    In the pursuit of complete control over morphology in nanoparticle synthesis, knowledge of the thermodynamic equilibrium shapes is a key ingredient. While approaches exist to determine the equilibrium shape in the large size limit (≳10-20 nm) as well as for very small particles (≲2 nm), the experimentally increasingly important intermediate size regime has largely remained elusive. Here, we present an algorithm, based on atomistic simulations in a constrained thermodynamic ensemble, that efficiently predicts equilibrium shapes for any number of atoms in the range from a few tens to many thousands of atoms. We apply the algorithm to Cu, Ag, Au, and Pd particles with diameters between approximately 1 and 7 nm and reveal an energy landscape that is more intricate than previously suggested. The thus obtained particle type distributions demonstrate that the transition from icosahedral particles to decahedral and further into truncated octahedral particles occurs only very gradually, which has implications for the interpretation of experimental data. The approach presented here is extensible to alloys and can in principle also be adapted to represent different chemical environments.

  20. Adsorption of 5f-electron atoms (ThCm) on graphene surface: An all-electron ZORA-DFT study.

    Science.gov (United States)

    Du, Jiguang; Jiang, Gang

    2017-12-15

    All-electron calculations were performed to investigate the adsorption of 5f-electron atoms (An=ThCm) on graphene surface. The hollow site is energetically preferred for the An-graphene complexes studied. The interaction strengths between An and C decrease in the order of Th>Pa>U>Np>Pu>Cm>Am. The AnC interactions show predominately closed-shell characteristics, meanwhile ThC chemical bond formed through orbital overlaps of Th (6d) and C (2p) possesses partial covalent nature. The participation of 6d(5f)-electron into bonding orbitals are gradually weakened (enhanced) from Th to Pu because the 5f electrons are more and more diffuse. The physisorption nature of Am on graphene was observed by the weak orbital overlaps between Am (6d) and C(2p) and the half-fill 5f occupancy. The magnetic moments of An-graphene species are mainly derived from the 5f-electron due to its high delocalization. The molecular orbital (MO) and charge decomposition analysis (CDA) indicate that the 6d orbitals of An atoms play a more important role in participation of bonds relative to the 5f orbital, as well as the strong linear correlation between 6d occupancy numbers and adsorption energy highlights the significant role of 6d-electron of An in the interaction. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. Tuning the electronic and magnetic properties of borophene by 3d transition-metal atom adsorption

    Science.gov (United States)

    Li, J. Y.; Lv, H. Y.; Lu, W. J.; Shao, D. F.; Xiao, R. C.; Sun, Y. P.

    2016-12-01

    The electronic and magnetic properties of borophene functionalized by 3d transition metal (TM) atom adsorption are investigated by using first-principles calculations. The results show that the 3d TM atoms can be adsorbed on borophene with high binding energies ranging between 5.9 and 8.3 eV. Interestingly, the originally nonmagnetic borophene tends to be ferromagnetic when Ti, V, Cr, Mn, and Fe atoms are adsorbed, and the magnetic moments are dominated by the TM atoms. The origin of the ferromagnetism is discussed based on the Stoner criterion. Our results indicate that the magnetic properties of borophene can be effectively tuned through the adsorption of 3d TM atoms, which could have promising applications in spintronics and nanoelectronics.

  2. Structural influence on atomic hopping and electronic states of Pd-based bulk metallic glasses

    OpenAIRE

    Tang, X.-P.; Löffler, Jörg F.; Schwarz, R. B.; Johnson, William L.; Wu, Yue

    2005-01-01

    Atomic motion and electronic structures of Pd–Ni–Cu–P bulk metallic glasses were investigated using 31P nuclear magnetic resonance. The hopping rate of P atoms was determined by the stimulated echo technique. Significant hopping was observed in all alloys well below the glass transition temperature. Increasing the Cu content to above 25 at. % increases P hopping significantly, consistent with the previous finding that the openness of the structure increases with Cu content. In contrast, P h...

  3. Spin Squeezing of Atomic Ensembles via Nuclear-Electronic Spin Entanglement

    DEFF Research Database (Denmark)

    Fernholz, Thomas; Krauter, Hanna; Jensen, K.

    2008-01-01

    We demonstrate spin squeezing in a room temperature ensemble of ≈1012 cesium atoms using their internal structure, where the necessary entanglement is created between nuclear and electronic spins of each individual atom. This state provides improvement in measurement sensitivity beyond the standard...... quantum limit for quantum memory experiments and applications in quantum metrology and is thus a complementary alternative to spin squeezing obtained via interatom entanglement. Squeezing of the collective spin is verified by quantum state tomography....

  4. Effective atomic numbers of polypyrrole via transmission method in the energy range 15.74-40.93 keV

    Energy Technology Data Exchange (ETDEWEB)

    Icelli, Orhan [Department of Physics Education, Education Faculty of Erzincan, Erzincan University, Erzincan (Turkey)], E-mail: orhanicelli@gmail.com; Erzeneoglu, Salih; Saglam, Mustafa [Department of Physics, Faculty of Sciences, Atatuerk University, Erzurum (Turkey)

    2008-03-15

    Effective atomic numbers (Z{sub eff}) of polypyrrole have been determined for total photon interactions in the energy range 15.74-40.93 keV from the accurately measured total attenuation coefficients, for characteristic K and K X-rays of Zr, Mo, Ag, In, Sb, Ba and Pr. The results were compared with the theoretical atomic numbers obtained using the XCOM.

  5. Study of effective atomic number of breast tissues determined using the elastic to inelastic scattering ratio

    Energy Technology Data Exchange (ETDEWEB)

    Antoniassi, M.; Conceicao, A.L.C. [Departamento de Fisica e Matematica, Faculdade de Filosofia Ciencias e Letras de Ribeirao Preto, Universidade de Sao Paulo, Ribeirao Preto, Sao Paulo (Brazil); Poletti, M.E., E-mail: poletti@ffclrp.usp.br [Departamento de Fisica e Matematica, Faculdade de Filosofia Ciencias e Letras de Ribeirao Preto, Universidade de Sao Paulo, Ribeirao Preto, Sao Paulo (Brazil)

    2011-10-01

    In this work we have measured Compton and Rayleigh scattering radiation from normal (adipose and fibroglandular), benign (fibroadenoma) and malignant (ductal carcinoma) breast tissues using a monoenergetic beam of 17.44 keV and a scattering angle of 90{sup o} (x=0.99 A{sup -1}). A practical method using the area of Rayleigh and Compton scattering was used for determining the effective atomic number (Z{sub eff}) of the samples, being validated through measurements of several reference materials. The results show that there are differences in the distributions of Z{sub eff} of breast tissues, which are mainly related to the elemental composition of carbon (Z=6) and oxygen (Z=8) of each tissue type. The results suggest that is possible to use the method to characterize the breast tissues permitting study histological features of the breast tissues related to their elemental composition.

  6. Effective atomic numbers of some vanadium and nickel compounds for total photon interactions using transmission experiments

    Energy Technology Data Exchange (ETDEWEB)

    Icelli, Orhan E-mail: oicelli@eef.edu.tr; Erzeneoglu, Salih

    2004-05-01

    Effective atomic numbers of V{sub 2}O{sub 3},VO{sub 2},VF{sub 3},NH{sub 4}VO{sub 3},VF{sub 4},NiF{sub 2},NiCl{sub 2},NiF{sub 2}4H{sub 2}O,NiCl{sub 2}6H{sub 2}O,Ni(ClO{sub 4}){sub 2}= 6H{sub 2}O were measured in the X-ray energy range 15.746-40.930 keV using an Si(Li) detector. The measured values are compared with the theoretical ones calculated using WinXcom.

  7. Study of effective atomic number of breast tissues determined using the elastic to inelastic scattering ratio

    Science.gov (United States)

    Antoniassi, M.; Conceição, A. L. C.; Poletti, M. E.

    2011-10-01

    In this work we have measured Compton and Rayleigh scattering radiation from normal (adipose and fibroglandular), benign (fibroadenoma) and malignant (ductal carcinoma) breast tissues using a monoenergetic beam of 17.44 keV and a scattering angle of 90° ( x=0.99 Å -1). A practical method using the area of Rayleigh and Compton scattering was used for determining the effective atomic number ( Zeff) of the samples, being validated through measurements of several reference materials. The results show that there are differences in the distributions of Zeff of breast tissues, which are mainly related to the elemental composition of carbon ( Z=6) and oxygen ( Z=8) of each tissue type. The results suggest that is possible to use the method to characterize the breast tissues permitting study histological features of the breast tissues related to their elemental composition.

  8. Towards atomically precise manipulation of 2D nanostructures in the electron microscope

    Science.gov (United States)

    Susi, Toma; Kepaptsoglou, Demie; Lin, Yung-Chang; Ramasse, Quentin M.; Meyer, Jannik C.; Suenaga, Kazu; Kotakoski, Jani

    2017-12-01

    Despite decades of research, the ultimate goal of nanotechnology—top-down manipulation of individual atoms—has been directly achieved with only one technique: scanning probe microscopy. In this review, we demonstrate that scanning transmission electron microscopy (STEM) is emerging as an alternative method for the direct assembly of nanostructures, with possible applications in plasmonics, quantum technologies, and materials science. Atomically precise manipulation with STEM relies on recent advances in instrumentation that have enabled non-destructive atomic-resolution imaging at lower electron energies. While momentum transfer from highly energetic electrons often leads to atom ejection, interesting dynamics can be induced when the transferable kinetic energies are comparable to bond strengths in the material. Operating in this regime, very recent experiments have revealed the potential for single-atom manipulation using the Ångström-sized electron beam. To truly enable control, however, it is vital to understand the relevant atomic-scale phenomena through accurate dynamical simulations. Although excellent agreement between experiment and theory for the specific case of atomic displacements from graphene has been recently achieved using density functional theory molecular dynamics, in many other cases quantitative accuracy remains a challenge. We provide a comprehensive reanalysis of available experimental data on beam-driven dynamics in light of the state-of-the-art in simulations, and identify important targets for improvement. Overall, the modern electron microscope has great potential to become an atom-scale fabrication platform, especially for covalently bonded 2D nanostructures. We review the developments that have made this possible, argue that graphene is an ideal starting material, and assess the main challenges moving forward.

  9. Electron correlation dynamics of strong-field double ionization of atoms below recollision threshold

    Energy Technology Data Exchange (ETDEWEB)

    Liu Yunquan; Gong Qihuang [Department of Physics and State Key Laboratory for Mesoscopic Physics, Peking University, Beijing 100871 (China); Ye Difa; Liu Jie [Center for Applied Physics and Technology, Peking University, 100084 Beijing (China); Rudenko, A; Tschuch, S; Duerr, M; Moshammer, R; Ullrich, J [Max-Planck-Institut fuer Kernphysik, D-69117 Heidelberg (Germany); Siegel, M; Morgner, U, E-mail: yunquan.liu@pku.edu.cn [Leibniz Universitaet Hannover, Welfengarten 1, D-30167 Hannover (Germany)

    2011-02-01

    In recent combined experimental and theoretical study we have explored nonsequential double ionization of neon and argon atoms in the infrared light field (800nm) below the recollision threshold. We find that the two-electron correlation dynamics depends on atomic structure- 'side-by-side emission' (correlation) for Ne and 'back-to-back emission' (anticorrelation) for argon atoms. This can be explained theoretically within our three dimensional classical model calculation including tunnelling effect. The multiple recollisions as well as recollision-induced-excitation-tunnelling (RIET) effect dominate the anticorrelation of argon, whereas the laser-assisted instantaneous recollision dominates the correlation of neon.

  10. Joint denoising and distortion correction of atomic scale scanning transmission electron microscopy images

    Science.gov (United States)

    Berkels, Benjamin; Wirth, Benedikt

    2017-09-01

    Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms shown in micrographs as precisely as possible. Here, we consider scanning transmission electron microscopy (STEM), which acquires data in a rastering pattern, pixel by pixel. Due to this rastering combined with the magnification to atomic scale, movements of the specimen even at the nanometer scale lead to random image distortions that make precise atom localization difficult. Given a series of STEM images, we derive a Bayesian method that jointly estimates the distortion in each image and reconstructs the underlying atomic grid of the material by fitting the atom bumps with suitable bump functions. The resulting highly non-convex minimization problems are solved numerically with a trust region approach. Existence of minimizers and the model behavior for faster and faster rastering are investigated using variational techniques. The performance of the method is finally evaluated on both synthetic and real experimental data.

  11. Tuning the electronic and magnetic properties of borophene by 3d transition-metal atom adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Li, J.Y. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); University of Science and Technology of China, Hefei, 230026 (China); Lv, H.Y. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Lu, W.J., E-mail: wjlu@issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Shao, D.F. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Xiao, R.C. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); University of Science and Technology of China, Hefei, 230026 (China); Sun, Y.P. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei, 230031 (China)

    2016-12-01

    Highlights: • Electronic and magnetic properties of borophene can be effectively tuned by the adsorption of 3d transition metal atoms. • The borophene tends to be ferromagnetic when Ti, V, Cr, Mn, and Fe atoms are adsorbed. • The origin of the ferromagnetism is analyzed based on the Stoner itinerant ferromagnetic model. - Abstract: The electronic and magnetic properties of borophene functionalized by 3d transition metal (TM) atom adsorption are investigated by using first-principles calculations. The results show that the 3d TM atoms can be adsorbed on borophene with high binding energies ranging between 5.9 and 8.3 eV. Interestingly, the originally nonmagnetic borophene tends to be ferromagnetic when Ti, V, Cr, Mn, and Fe atoms are adsorbed, and the magnetic moments are dominated by the TM atoms. The origin of the ferromagnetism is discussed based on the Stoner criterion. Our results indicate that the magnetic properties of borophene can be effectively tuned through the adsorption of 3d TM atoms, which could have promising applications in spintronics and nanoelectronics.

  12. Atomic and electronic structure of MoS2 nanoparticles

    DEFF Research Database (Denmark)

    Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    2003-01-01

    at the edges. The electronic structure of the edge states is studied and we discuss their influence on the chemical properties of the edges. In particular, we study the reactivity towards hydrogen and show that hydrogen may form stable chemical bonds with both the two low-Miller indexed edges of MoS2. A model...... for calculating Gibbs free energy of the edges in terms of the DFT energies is also presented. This model allows us to determine the stable edge structure in thermodynamic equilibrium under different conditions. We find that both the insulating and metallic edges may be stable depending on the temperature...

  13. Quantum-mechanical calculations of cross sections for electron collisions with atoms and molecules

    CERN Document Server

    Bartschat, Klaus; Zatsarinny, Oleg

    2016-01-01

    An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly suitable for low-energy collisions and also allows for systematic improvements as well as uncertainty estimates. The basic ideas are illustrated with examples for electron collisions with argon atoms and methane. For many atomic systems, such as e-Ar collisions, highly reliable cross sections can now be computed with quantified uncertainties. On the other hand, while electron collision calculations with molecules do provide key input data for plasma models, the methods and computer codes presently used require further development to make these inputs robust.

  14. A design for a subminiature, low energy scanning electron microscope with atomic resolution

    Science.gov (United States)

    Eastham, D. A.; Edmondson, P.; Greene, S.; Donnelly, S.; Olsson, E.; Svensson, K.; Bleloch, A.

    2009-01-01

    We describe a type of scanning electron microscope that works by directly imaging the electron field-emission sites on a nanotip. Electrons are extracted from the nanotip through a nanoscale aperture, accelerated in a high electric field, and focused to a spot using a microscale Einzel lens. If the whole microscope (accelerating section and lens) and the focal length are both restricted in size to below 10 μm, then computer simulations show that the effects of aberration are extremely small and it is possible to have a system with approximately unit magnification at electron energies as low as 300 eV. Thus a typical emission site of 1 nm diameter will produce an image of the same size, and an atomic emission site will give a resolution of 0.1-0.2 nm (1-2 Å). Also, because the beam is not allowed to expand beyond 100 nm in diameter, the depth of field is large and the contribution to the beam spot size from chromatic aberrations is less than 0.02 nm (0.2 Å) for 500 eV electrons. Since it is now entirely possible to make stable atomic sized emitters (nanopyramids), it is expected that this instrument will have atomic resolution. Furthermore the brightness of the beam is determined only by the field emission and can be up to 1×106 times larger than in a typical (high energy) electron microscope. The advantages of this low energy, bright-beam electron microscope with atomic resolution are described and include the possibility of it being used to rapidly sequence the human genome from a single strand of DNA as well as being able to identify atomic species directly from the elastic scattering of electrons.

  15. Intense electron beams from GaAs photocathodes as a tool for molecular and atomic physics

    Energy Technology Data Exchange (ETDEWEB)

    Krantz, Claude

    2009-10-28

    We present cesium-coated GaAs photocathodes as reliable sources of intense, quasi-monoenergetic electron beams in atomic and molecular physics experiments. In long-time operation of the Electron Target of the ion storage ring TSR in Heidelberg, cold electron beams could be realised at steadily improving intensity and reliability. Minimisation of processes degrading the quantum efficiency allowed to increase the extractable current to more than 1mA at usable cathode lifetimes of 24 h or more. The benefits of the cold electron beam with respect to its application to electron cooling and electron-ion recombination experiments are discussed. Benchmark experiments demonstrate the superior cooling force and energy resolution of the photoelectron beam compared to its thermionic counterparts. The long period of operation allowed to study the long-time behaviour of the GaAs samples during multiple usage cycles at the Electron Target and repeated in-vacuum surface cleaning by atomic hydrogen exposure. An electron emission spectroscopy setup has been implemented at the photocathode preparation chamber of the Electron Target. Among others, this new facility opened the way to a novel application of GaAs (Cs) photocathodes as robust, ultraviolet-driven electron emitters. Based on this principle, a prototype of an electron gun, designed for implementation at the HITRAP setup at GSI, has been built and taken into operation successfully. (orig.)

  16. A theoretical-electron-density databank using a model of real and virtual spherical atoms.

    Science.gov (United States)

    Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

    2017-08-01

    A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

  17. Absolute number densities of helium metastable atoms determined by atomic absorption spectroscopy in helium plasma-based discharges used as ambient desorption/ionization sources for mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Reininger, Charlotte; Woodfield, Kellie [Brigham Young University, Department of Chemistry and Biochemistry, Provo, UT 84602 (United States); Keelor, Joel D.; Kaylor, Adam; Fernández, Facundo M. [Georgia Institute of Technology, School of Chemistry and Biochemistry, Atlanta, GA 30332 (United States); Farnsworth, Paul B., E-mail: paul_farnsworth@byu.edu [Brigham Young University, Department of Chemistry and Biochemistry, Provo, UT 84602 (United States)

    2014-10-01

    The absolute number densities of helium atoms in the 2s {sup 3}S{sub 1} metastable state were determined in four plasma-based ambient desorption/ionization sources by atomic absorption spectroscopy. The plasmas included a high-frequency dielectric barrier discharge (HF-DBD), a low temperature plasma (LTP), and two atmospheric-pressure glow discharges, one with AC excitation and the other with DC excitation. Peak densities in the luminous plumes downstream from the discharge capillaries of the HF-DBD and the LTP were 1.39 × 10{sup 12} cm{sup −3} and 0.011 × 10{sup 12} cm{sup −3}, respectively. Neither glow discharge produced a visible afterglow, and no metastable atoms were detected downstream from the capillary exits. However, densities of 0.58 × 10{sup 12} cm{sup −3} and 0.97 × 10{sup 12} cm{sup −3} were measured in the interelectrode regions of the AC and DC glow discharges, respectively. Time-resolved measurements of metastable atom densities revealed significant random variations in the timing of pulsed absorption signals with respect to the voltage waveforms applied to the discharges. - Highlights: • We determine He metastable number densities for four plasma types • The highest number densities were observed in a dielectric barrier discharge • No helium metastable atoms were observed downstream from the exits of glow discharges.

  18. Three L-subshells atomic model to compute counting efficiency of electron-capture nuclides; Modelo con tres subcapas L para calcular la eficiencia de recuento de nucleidos que se desintegran por captura electronica

    Energy Technology Data Exchange (ETDEWEB)

    Grau, A.; Arcos, J. M. los

    1986-07-01

    The present paper develops a three L-subshell a and K, M-a hells atomic model in order to obtain the counting efficiency in liquid scintillation counting. Mathematical expressions are given to calculate the probabilities of 264 different atomic rearrangement way so as the corresponding effective energies. This new model will permit to test the influence of the different atomic and nuclear parameters upon the counting efficiency nuclides of low and medium atomic number decaying by electron capture. (Author) 8 refs.

  19. Metal-graphene interaction studied via atomic resolution scanning transmission electron microscopy.

    Science.gov (United States)

    Zan, Recep; Bangert, Ursel; Ramasse, Quentin; Novoselov, Konstantin S

    2011-03-09

    Distributions and atomic sites of transition metals and gold on suspended graphene were investigated via high-resolution scanning transmission electron microscopy, especially using atomic resolution high angle dark field imaging. All metals, albeit as singular atoms or atom aggregates, reside in the omni-present hydrocarbon surface contamination; they do not form continuous films, but clusters or nanocrystals. No interaction was found between Au atoms and clean single-layer graphene surfaces, i.e., no Au atoms are retained on such surfaces. Au and also Fe atoms do, however, bond to clean few-layer graphene surfaces, where they assume T and B sites, respectively. Cr atoms were found to interact more strongly with clean monolayer graphene, they are possibly incorporated at graphene lattice imperfections and have been observed to catalyze dissociation of C-C bonds. This behavior might explain the observed high frequency of Cr-cluster nucleation, and the usefulness as wetting layer, for depositing electrical contacts on graphene.

  20. Atomic modeling of cryo-electron microscopy reconstructions--joint refinement of model and imaging parameters.

    Science.gov (United States)

    Chapman, Michael S; Trzynka, Andrew; Chapman, Brynmor K

    2013-04-01

    When refining the fit of component atomic structures into electron microscopic reconstructions, use of a resolution-dependent atomic density function makes it possible to jointly optimize the atomic model and imaging parameters of the microscope. Atomic density is calculated by one-dimensional Fourier transform of atomic form factors convoluted with a microscope envelope correction and a low-pass filter, allowing refinement of imaging parameters such as resolution, by optimizing the agreement of calculated and experimental maps. A similar approach allows refinement of atomic displacement parameters, providing indications of molecular flexibility even at low resolution. A modest improvement in atomic coordinates is possible following optimization of these additional parameters. Methods have been implemented in a Python program that can be used in stand-alone mode for rigid-group refinement, or embedded in other optimizers for flexible refinement with stereochemical restraints. The approach is demonstrated with refinements of virus and chaperonin structures at resolutions of 9 through 4.5 Å, representing regimes where rigid-group and fully flexible parameterizations are appropriate. Through comparisons to known crystal structures, flexible fitting by RSRef is shown to be an improvement relative to other methods and to generate models with all-atom rms accuracies of 1.5-2.5 Å at resolutions of 4.5-6 Å. Copyright © 2013 Elsevier Inc. All rights reserved.

  1. Interaction between single gold atom and the graphene edge: A study via aberration-corrected transmission electron microscopy

    KAUST Repository

    Wang, Hongtao

    2012-01-01

    Interaction between single noble metal atoms and graphene edges has been investigated via aberration-corrected and monochromated transmission electron microscopy. A collective motion of the Au atom and the nearby carbon atoms is observed in transition between energy-favorable configurations. Most trapping and detrapping processes are assisted by the dangling carbon atoms, which are more susceptible to knock-on displacements by electron irradiation. Thermal energy is lower than the activation barriers in transition among different energy-favorable configurations, which suggests electron-beam irradiation can be an efficient way of engineering the graphene edge with metal atoms. © 2012 The Royal Society of Chemistry.

  2. Pancakes, Waterbags, and Cold Atoms New Recipes for High-Brightness Electron Beams

    CERN Document Server

    Luiten, O J

    2005-01-01

    Ideal "waterbag" electron bunches - uniformly filled, hard-edged ellipsoids of charge - can be realized in practice by photoemission with properly shaped fs laser pulses [1]. The linear self-fields of such objects enable thermal-emittance-limited beams and bunch compression to the kA level. The thermal emittance may be lowered to below 0.1 micron by extracting the electrons from an ultra-cold plasma, created by photo-ionization of a cloud of laser-cooled atoms. We will present GPT simulations of the application of waterbags and cold atoms in realistic settings, based on established technology. The status of experiments will be reported.

  3. Unveiling the atomic structure and electronic properties of atomically thin boron sheets on an Ag(111) surface.

    Science.gov (United States)

    Shu, Haibo; Li, Feng; Liang, Pei; Chen, Xiaoshuang

    2016-09-15

    Two-dimensional (2D) boron sheets (i.e., borophene) have a huge potential as a basic building block in nanoelectronics and optoelectronics; such a situation is greatly promoted by recent experiments on fabrication of borophene on silver substrates. However, the fundamental atomic structure of borophene on the Ag substrate is still under debate, which greatly impedes further exploration of its properties. Herein, the atomic structure and electronic properties of borophene on an Ag(111) surface have been studied using first-principles calculations and ab initio molecular dynamics simulations. Our results reveal that there exist three energetically favorable borophene structures (β5, χ1, and χ2) on the Ag(111) surface and their simulated STM images are in good agreement with experimental results, suggesting the coexistence of boron phases during the growth. All these stable borophene structures have a planar structure with slight surface buckling (∼0.15 Å) and relatively high hexagonal vacancy density (1/6 and 1/5) and exhibit typical metallic conductivity. These findings not only can be applied to solve the experimental controversies about the atomic structure of borophene on the Ag substrate but also provide a theoretical basis for exploring the fundamental properties and applications of 2D boron sheets.

  4. The influence of silicon atom doping phagraphene nanoribbons on the electronic and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yunjin, E-mail: 18165382763@163.com; Chen, Zheng; Hu, Shi; Yu, Genggeng; Peng, Yingying

    2017-06-15

    Highlights: • When carbon atom on 5-6-7 rings is substituted by a silicon atom, the substitution prefers to take place at the edges and heptagon carbon ring. • Si doping can significantly adjust electronic and magnetic properties of PHAGNRs. • Doping can change the bandgaps from 0.14 eV to 0.935 eV, and transfer a semiconductor from a direct bandgap into indirect bandgap for 6-MPHAGNRs. - Abstract: Based on a first-principles approach, the structural, electronic and magnetic properties are investigated systematically of pristine and Si-doped phagraphene nanoribbons (PHAGNRs) with different edges, including zigzag edge (ZPHAGNR) and mixed edge (MPHAGNR). The geometric structure is drastically changed when silicon atom replaces the different carbon atom on 5-6-7 rings of PHAGNRs. The calculations of formation energy show that silicon atom always prefers to substitute carbon atom at the edge position or on heptagon carbon ring both in 6-MPHAGNR and 4-ZPHAGNR. Further studies reveal that Si doping can significantly adjust electronic and magnetic properties of PHAGNRs, and the sizes of bandgaps and magnetic moments depend heavily on the doping position. Besides, doping can transfer a direct bandgap semiconductor into an indirect bandgap semiconductor for MPHAGNR, and separate the band structure near the fermi level for the ZPHAGNR. In addition, the biggest advantage for doping silicon atom in PHAGNRs is that no impurity energy levels are introduced. All these open an approach to design electronic and magnetic nanometer devices based on PHAGNRs in the future.

  5. Nature of the concentration thresholds of europium atom yield from the oxidized tungsten surface under electron stimulated desorption

    CERN Document Server

    Davydov, S Y

    2002-01-01

    The nature of the electron-stimulated desorption (ESD) of the europium atoms by the E sub e irradiating electrons energies, equal to 50 and 80 eV, as well as peculiarities of the Eu atoms yield dependence on their concentration on the oxidized tungsten surface are discussed. It is shown, that the ESD originates by the electron transition from the interval 5p- or 5s shell of the tungsten surface atom onto the oxygen external unfilled 2p-level

  6. Application of Temperature-Controlled Thermal Atomization for Printing Electronics in Space

    Science.gov (United States)

    Wu, Chih-Hao; Thompson, Furman V.

    2017-01-01

    Additive Manufacturing (AM) is a technology that builds three dimensional objects by adding material layer-upon-layer throughout the fabrication process. The Electrical, Electronic and Electromechanical (EEE) parts packaging group at Marshall Space Flight Center (MSFC) is investigating how various AM and 3D printing processes can be adapted to the microgravity environment of space to enable on demand manufacturing of electronics. The current state-of-the art processes for accomplishing the task of printing electronics through non-contact, direct-write means rely heavily on the process of atomization of liquid inks into fine aerosols to be delivered ultimately to a machine's print head and through its nozzle. As a result of cumulative International Space Station (ISS) research into the behaviors of fluids in zero-gravity, our experience leads us to conclude that the direct adaptation of conventional atomization processes will likely fall short and alternative approaches will need to be explored. In this report, we investigate the development of an alternative approach to atomizing electronic materials by way of thermal atomization, to be used in place of conventional aerosol generation and delivery processes for printing electronics in space.

  7. Electron transfer processes of atomic and molecular doubly charged ions: information from beam experiments

    Science.gov (United States)

    Herman, Zdenek

    2013-07-01

    Single-electron transfer reactions in collisions of atomic and molecular doubly charged ions, with atoms and molecules, were investigated in a series of crossed-beam scattering, translational spectroscopy and product luminescence experiments. Investigation of a series of atomic dication-atom electron transfer at collision energies of 0.1-10 eV provided data on differential and relative total cross sections of state-to-state processes. Populations of electronic and vibrational states and rotational temperatures of molecular product ions were obtained from studies of non-dissociative electron transfer in systems containing simple molecular dications and/or molecular targets. The product electronic states populated with highest probability were those for which the translational energy release was 3-5 eV, indicating that the 'reaction window' concept, based on the Landau-Zener formalism, is applicable also to molecular systems. Population of the vibrational states of the molecular products could be described by Franck-Condon factors of the vertical transitions between the reactant and product states, especially at higher (keV) collision energies. Rotational temperature of the product molecular cations was found to be surprisingly low, mostly 400-500 K, practically the temperature of the ion source.

  8. Angle-resolved 2D imaging of electron emission processes in atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Kukk, E.; Wills, A.A.; Langer, B.; Bozek, J.D.; Berrah, N.

    2004-09-02

    A variety of electron emission processes have been studied in detail for both atomic and molecular systems, using a highly efficient experimental system comprising two time-of-flight (TOF) rotatable electron energy analyzers and a 3rd generation synchrotron light source. Two examples are used here to illustrate the obtained results. Firstly, electron emissions in the HCL molecule have been mapped over a 14 eV wide photon energy range over the Cl 2p ionization threshold. Particular attention is paid to the dissociative core-excited states, for which the Auger electron emission shows photon energy dependent features. Also, the evolution of resonant Auger to the normal Auger decay distorted by post-collision interaction has been observed and the resonating behavior of the valence photoelectron lines studied. Secondly, an atomic system, neon, in which excitation of doubly excited states and their subsequent decay to various accessible ionic states has been studied. Since these processes only occurs via inter-electron correlations, the many body dynamics of an atom can be probed, revealing relativistic effects, surprising in such a light atom. Angular distribution of the decay of the resonances to the parity unfavored continuum exhibits significant deviation from the LS coupling predictions.

  9. Improved calculation of displacements per atom cross section in solids by gamma and electron irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Piñera, Ibrahin, E-mail: ipinera@ceaden.edu.cu [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, CEADEN, 30 St. 502, Playa 11300, Havana (Cuba); Cruz, Carlos M.; Leyva, Antonio; Abreu, Yamiel; Cabal, Ana E. [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, CEADEN, 30 St. 502, Playa 11300, Havana (Cuba); Espen, Piet Van; Remortel, Nick Van [University of Antwerp, CGB, Groenenborgerlaan 171, 2020 Antwerpen (Belgium)

    2014-11-15

    Highlights: • We present a calculation procedure for dpa cross section in solids under irradiation. • Improvement about 10–90% for the gamma irradiation induced dpa cross section. • Improvement about 5–50% for the electron irradiation induced dpa cross section. • More precise results (20–70%) for thin samples irradiated with electrons. - Abstract: Several authors had estimated the displacements per atom cross sections under different approximations and models, including most of the main gamma- and electron-material interaction processes. These previous works used numerical approximation formulas which are applicable for limited energy ranges. We proposed the Monte Carlo assisted Classical Method (MCCM), which relates the established theories about atom displacements to the electron and positron secondary fluence distributions calculated from the Monte Carlo simulation. In this study the MCCM procedure is adapted in order to estimate the displacements per atom cross sections for gamma and electron irradiation. The results obtained through this procedure are compared with previous theoretical calculations. An improvement in about 10–90% for the gamma irradiation induced dpa cross section is observed in our results on regard to the previous evaluations for the studied incident energies. On the other hand, the dpa cross section values produced by irradiation with electrons are improved by our calculations in about 5–50% when compared with the theoretical approximations. When thin samples are irradiated with electrons, more precise results are obtained through the MCCM (in about 20–70%) with respect to the previous studies.

  10. Electron-induced desorption of europium atoms from oxidized tungsten surface: concentration dependence of low-energy peak

    CERN Document Server

    Davydov, S Y

    2002-01-01

    One discusses nature of electron induced desorption of Eu sup 0 europium atoms under E sub e irradiating electron low-energies (approx 30 eV) and peculiarities of yield dependence of Eu sup 0 atoms on their concentration at oxidized tungsten surface. Primary act of vacancy origination in europium adatom inner 5p-shell turned to be the determining stage. Evaluations have shown that just the first of two possible scenarios of ionization (electron intra-atomic to Eu adatom external quasi-level or realise of knocked out electron into vacuum) leads to Eu sup 0 desorption. One determined concentration threshold for yield of Eu sup 0 atoms

  11. Robust Validation Of Approximate 1-Matrix Functionals With Few-Electron Harmonium Atoms

    CERN Document Server

    Cioslowski, Jerzy; Matito, Eduard

    2015-01-01

    A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a superior validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising one of standard sets, the present approach not only uncovers the flaws and patent failures of the functionals but, even more importantly, allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming, and thus is particularly useful in quick screening of new functionals.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-01-23

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

  13. X-ray emission from a high-atomic-number z-pinch plasma created from compact wire arrays

    Energy Technology Data Exchange (ETDEWEB)

    Sanford, T.W.L.; Nash, T.J.; Marder, B.M. [and others

    1996-03-01

    Thermal and nonthermal x-ray emission from the implosion of compact tungsten wire arrays, driven by 5 MA from the Saturn accelerator, are measured and compared with LLNL Radiation-Hydro-Code (RHC) and SNL Hydro-Code (HC) numerical models. Multiple implosions, due to sequential compressions and expansions of the plasma, are inferred from the measured multiple x-radiation bursts. Timing of the multiple implosions and the thermal x-ray spectra measured between 1 and 10 keV are consistent with the RHC simulations. The magnitude of the nonthermal x-ray emission measured from 10 to 100 keV ranges from 0.02 to 0.08% of the total energy radiated and is correlated with bright-spot emission along the z-axis, as observed in earlier Gamble-11 single exploding-wire experiments. The similarities of the measured nonthermal spectrum and bright-spot emission with those measured at 0.8 MA on Gamble-II suggest a common production mechanism for this process. A model of electron acceleration across magnetic fields in highly-collisional, high-atomic-number plasmas is developed, which shows the existence of a critical electric field, E{sub c}, below which strong nonthermal electron creation (and the associated nonthermal x rays) do not occur. HC simulations show that significant nonthermal electrons are not expected in this experiment (as observed) because the calculated electric fields are at least one to two orders-of-magnitude below E{sub c}. These negative nonthermal results are confirmed by RHC simulations using a nonthermal model based on a Fokker-Plank analysis. Lastly, the lower production efficiency and the larger, more irregular pinch spots formed in this experiment relative to those measured on Gamble II suggest that implosion geometries are not as efficient as single exploding-wire geometries for warm x-ray production.

  14. SU-C-BRC-05: Monte Carlo Calculations to Establish a Simple Relation of Backscatter Dose Enhancement Around High-Z Dental Alloy to Its Atomic Number

    Energy Technology Data Exchange (ETDEWEB)

    Utsunomiya, S; Kushima, N; Katsura, K; Tanabe, S; Hayakawa, T; Sakai, H; Yamada, T; Takahashi, H; Abe, E; Wada, S; Aoyama, H [Niigata University, Niigata (Japan)

    2016-06-15

    Purpose: To establish a simple relation of backscatter dose enhancement around a high-Z dental alloy in head and neck radiation therapy to its average atomic number based on Monte Carlo calculations. Methods: The PHITS Monte Carlo code was used to calculate dose enhancement, which is quantified by the backscatter dose factor (BSDF). The accuracy of the beam modeling with PHITS was verified by comparing with basic measured data namely PDDs and dose profiles. In the simulation, a high-Z alloy of 1 cm cube was embedded into a tough water phantom irradiated by a 6-MV (nominal) X-ray beam of 10 cm × 10 cm field size of Novalis TX (Brainlab). The ten different materials of high-Z alloys (Al, Ti, Cu, Ag, Au-Pd-Ag, I, Ba, W, Au, Pb) were considered. The accuracy of calculated BSDF was verified by comparing with measured data by Gafchromic EBT3 films placed at from 0 to 10 mm away from a high-Z alloy (Au-Pd-Ag). We derived an approximate equation to determine the relation of BSDF and range of backscatter to average atomic number of high-Z alloy. Results: The calculated BSDF showed excellent agreement with measured one by Gafchromic EBT3 films at from 0 to 10 mm away from the high-Z alloy. We found the simple linear relation of BSDF and range of backscatter to average atomic number of dental alloys. The latter relation was proven by the fact that energy spectrum of backscatter electrons strongly depend on average atomic number. Conclusion: We found a simple relation of backscatter dose enhancement around high-Z alloys to its average atomic number based on Monte Carlo calculations. This work provides a simple and useful method to estimate backscatter dose enhancement from dental alloys and corresponding optimal thickness of dental spacer to prevent mucositis effectively.

  15. Experimental search for the electron electric dipole moment with laser cooled francium atoms

    Science.gov (United States)

    Inoue, T.; Ando, S.; Aoki, T.; Arikawa, H.; Ezure, S.; Harada, K.; Hayamizu, T.; Ishikawa, T.; Itoh, M.; Kato, K.; Kawamura, H.; Uchiyama, A.; Aoki, T.; Asahi, K.; Furukawa, T.; Hatakeyama, A.; Hatanaka, K.; Imai, K.; Murakami, T.; Nataraj, H. S.; Sato, T.; Shimizu, Y.; Wakasa, T.; Yoshida, H. P.; Yoshimi, A.; Sakemi, Y.

    2015-04-01

    A laser cooled heavy atom is one of the candidates to search for the permanent electric dipole moment (EDM) of the electron due to the enhancement mechanism and its long coherence time. The laser cooled francium (Fr) factory has been constructed to perform the electron EDM search at the Cyclotron and Radioisotope Center, Tohoku University. The present status of Fr production and the EDM measurement system is presented.

  16. Experimental search for the electron electric dipole moment with laser cooled francium atoms

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, T., E-mail: inoue-t@cyric.tohoku.ac.jp [Tohoku University, Frontier Research Institute of Interdisciplinary Sciences (Japan); Ando, S.; Aoki, T.; Arikawa, H.; Ezure, S.; Harada, K.; Hayamizu, T.; Ishikawa, T.; Itoh, M.; Kato, K.; Kawamura, H.; Uchiyama, A. [Tohoku University, Cyclotron and Radioisotope Center (Japan); Aoki, T. [University of Tokyo, Graduate School of Arts and Sciences (Japan); Asahi, K. [Tokyo Institute of Technology, Department of Physics (Japan); Furukawa, T. [Tokyo Metropolitan University, Department of Physics (Japan); Hatakeyama, A. [Tokyo University of Agriculture and Technology, Department of Applied Physics (Japan); Hatanaka, K. [Osaka University, Research Center for Nuclear Physics (Japan); Imai, K. [Advanced Science Research Center, Japan Atomic Energy Agency (Japan); Murakami, T. [Kyoto University, Department of Physics (Japan); Nataraj, H. S. [Indian Institute of Technology Roorkee (India); and others

    2015-04-15

    A laser cooled heavy atom is one of the candidates to search for the permanent electric dipole moment (EDM) of the electron due to the enhancement mechanism and its long coherence time. The laser cooled francium (Fr) factory has been constructed to perform the electron EDM search at the Cyclotron and Radioisotope Center, Tohoku University. The present status of Fr production and the EDM measurement system is presented.

  17. UROX 2.0: an interactive tool for fitting atomic models into electron-microscopy reconstructions.

    Science.gov (United States)

    Siebert, Xavier; Navaza, Jorge

    2009-07-01

    Electron microscopy of a macromolecular structure can lead to three-dimensional reconstructions with resolutions that are typically in the 30-10 A range and sometimes even beyond 10 A. Fitting atomic models of the individual components of the macromolecular structure (e.g. those obtained by X-ray crystallography or nuclear magnetic resonance) into an electron-microscopy map allows the interpretation of the latter at near-atomic resolution, providing insight into the interactions between the components. Graphical software is presented that was designed for the interactive fitting and refinement of atomic models into electron-microscopy reconstructions. Several characteristics enable it to be applied over a wide range of cases and resolutions. Firstly, calculations are performed in reciprocal space, which results in fast algorithms. This allows the entire reconstruction (or at least a sizeable portion of it) to be used by taking into account the symmetry of the reconstruction both in the calculations and in the graphical display. Secondly, atomic models can be placed graphically in the map while the correlation between the model-based electron density and the electron-microscopy reconstruction is computed and displayed in real time. The positions and orientations of the models are refined by a least-squares minimization. Thirdly, normal-mode calculations can be used to simulate conformational changes between the atomic model of an individual component and its corresponding density within a macromolecular complex determined by electron microscopy. These features are illustrated using three practical cases with different symmetries and resolutions. The software, together with examples and user instructions, is available free of charge at http://mem.ibs.fr/UROX/.

  18. Spectroscopic determination of electron energies in a discharge of atomic H produced by a monoenergetic electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Kipritidis, J; Fitzgerald, M; Khachan, J [Applied and Plasma Physics Group, School of Physics A28, University of Sydney, NSW 2006 (Australia)

    2007-09-07

    We construct a collisional-radiative model for atomic H produced in H{sub 2} gas at units and tens of mTorr pressures by a monoenergetic electron beam at units of keV energies. Unlike similar work in regimes of higher pressure and lower electron energies, we calculate the electron energy dependence of the two strongest Balmer lines (H{sub {alpha}} and H{sub {beta}}). A key result is that the intensity ratios do not uniquely specify the electron energy, and so we propose a new method for measurement of the spatial energy profile using the absolute and relative intensities in tandem. The model shows qualitative agreement with semi-empirical distributions of absolute and relative intensities versus electron energy for beams emerging from a biconical hollow cathode.

  19. Photon-number statistics from resonance fluorescence of a two-level atom near a plasmonic nanoparticle

    Science.gov (United States)

    Pastukhov, Vladimir M.; Vladimirova, Yulia V.; Zadkov, Victor N.

    2014-12-01

    The photon-number statistics from resonance fluorescence of a two-level atom near a metal nanosphere driven by a laser field with finite bandwidth is studied theoretically. Our analysis shows that all interesting physics here takes place in a small area around the nanosphere where the near field and the atom-nanosphere coupling essentially affect the radiative properties of the atom. Computer modeling estimates this area roughly as r ≤2 a (r is the distance from the center of the nanosphere to the atom), with a being the radius of the nanosphere. At the larger distances, the influence of the nanoparticle vanishes and the atom tends to behave similarly to that in free space. It is shown that the distribution function p (n ,T ) of the emission probability of n photons in a given time interval T in steady-state resonance fluorescence drastically depends on the atom location around the nanosphere for r ≤2 a , featuring a characteristic twist in the ridgelike dependence and a convergence time of up to 9 μ s, two orders of magnitude slower than for the atom in free space. At large distances, the distribution converges to a Gaussian one, as for the atom in free space. The typical convergence time scale at large distances r >2 a tends to the convergence time of the atom in free space. There are also two areas symmetrical around the nanosphere in which Ω ˜γ and the convergence time goes to zero. This behavior is determined by the interplay of the radiative and nonradiative decay rates of the atom due to the coupling with the metal nanosphere and by the near-field intensity. Additional parameters are the normalized laser frequency detuning from the atomic resonance and the bandwidth of the incoming laser field.

  20. Photoionisation detection of single {sup 87}Rb-atoms using channel electron multipliers

    Energy Technology Data Exchange (ETDEWEB)

    Henkel, Florian Alexander

    2011-09-02

    Fast and efficient detection of single atoms is a universal requirement concerning modern experiments in atom physics, quantum optics, and precision spectroscopy. In particular for future quantum information and quantum communication technologies, the efficient readout of qubit states encoded in single atoms or ions is an elementary prerequisite. The rapid development in the field of quantum optics and atom optics in the recent years has enabled to prepare individual atoms as quantum memories or arrays of single atoms as qubit registers. With such systems, the implementation of quantum computation or quantum communication protocols seems feasible. This thesis describes a novel detection scheme which enables fast and efficient state analysis of single neutral atoms. The detection scheme is based on photoionisation and consists of two parts: the hyperfine-state selective photoionisation of single atoms and the registration of the generated photoion-electron pairs via two channel electron multipliers (CEMs). In this work, both parts were investigated in two separate experiments. For the first step, a photoionisation probability of p{sub ion}=0.991 within an ionisation time of t{sub ion}=386 ns is achieved for a single {sup 87}Rb-atom in an optical dipole trap. For the second part, a compact detection system for the ionisation fragments was developed consisting of two opposing CEM detectors. Measurements show that single neutral atoms can be detected via their ionisation fragments with a detection efficiency of {eta}{sub atom}=0.991 within a detection time of t{sub det}=415.5 ns. In a future combined setup, this will allow the state-selective readout of optically trapped, single neutral {sup 87}Rb-atoms via photoionisation detection with an estimated detection efficiency {eta}=0.982 and a detection time of t{sub tot} = 802 ns. Although initially developed for single {sup 87}Rb-atoms, the concept of photoionisation detection is in principle generally applicable to any

  1. The application of an atomic effective potential to the electronic structure and bonding of Si2

    Science.gov (United States)

    Moskowitz, Jules W.; Topiol, Sid; Snyder, Lawrence C.

    1980-07-01

    A series of computations has been carried out on the ground (3Σ-g) and first excited state (1Σ+g) of Si2(R=4.244 a0) both with and without the use of an atomic effective or pseudopotential. A Gaussian double-zeta basis set was utilized and partial electronic correlation was introduced into the wave function by means of the generalized valence bond (GVB) approximation. In all cases, the all electron and effective potential computations are in good agreement. The computations indicate that the stability of the ground (3Σ-g) state is due to the tendency of silicon to prefer the divalent s2p2 atomic configuration rather than the tetrahedral sp3 atomic configuration. In contrast to the C2 carbon analog, the first excited (1Σ+g) state of Si2 is shown to possess a relatively weak π bond.

  2. Atom Core Interactive Electronic Book to Develop Self Efficacy and Critical Thinking Skills

    Science.gov (United States)

    Pradina, Luthfia Puspa; Suyatna, Agus

    2018-01-01

    The purpose of this research is to develop interactive atomic electronic school book (IESB) to cultivate critical thinking skills and confidence of students grade 12. The method used in this research was the ADDIE (Analyze Design Development Implementation Evaluation) development procedure which is limited to the test phase of product design…

  3. Novel low-dose imaging technique for characterizing atomic structures through scanning transmission electron microscope

    Science.gov (United States)

    Su, Chia-Ping; Syu, Wei-Jhe; Hsiao, Chien-Nan; Lai, Ping-Shan; Chen, Chien-Chun

    2017-08-01

    To investigate dislocations or heterostructures across interfaces is now of great interest to condensed matter and materials scientists. With the advances in aberration-corrected electron optics, the scanning transmission electron microscope has demonstrated its excellent capability of characterizing atomic structures within nanomaterials, and well-resolved atomic-resolution images can be obtained through long-exposure data acquisition. However, the sample drifting, carbon contamination, and radiation damage hinder further analysis, such as deriving three-dimensional (3D) structures from a series of images. In this study, a method for obtaining atomic-resolution images with significantly reduced exposure time was developed, using which an original high-resolution image with approximately one tenth the electron dose can be obtained by combining a fast-scan high-magnification image and a slow-scan low-magnification image. The feasibility of obtaining 3D atomic structures using the proposed approach was demonstrated through multislice simulation. Finally, the feasibility and accuracy of image restoration were experimentally verified. This general method cannot only apply to electron microscopy but also benefit to image radiation-sensitive materials using various light sources.

  4. Controlling the thermoelectric effect by mechanical manipulation of the electron's quantum phase in atomic junctions.

    Science.gov (United States)

    Aiba, Akira; Demir, Firuz; Kaneko, Satoshi; Fujii, Shintaro; Nishino, Tomoaki; Tsukagoshi, Kazuhito; Saffarzadeh, Alireza; Kirczenow, George; Kiguchi, Manabu

    2017-08-11

    The thermoelectric voltage developed across an atomic metal junction (i.e., a nanostructure in which one or a few atoms connect two metal electrodes) in response to a temperature difference between the electrodes, results from the quantum interference of electrons that pass through the junction multiple times after being scattered by the surrounding defects. Here we report successfully tuning this quantum interference and thus controlling the magnitude and sign of the thermoelectric voltage by applying a mechanical force that deforms the junction. The observed switching of the thermoelectric voltage is reversible and can be cycled many times. Our ab initio and semi-empirical calculations elucidate the detailed mechanism by which the quantum interference is tuned. We show that the applied strain alters the quantum phases of electrons passing through the narrowest part of the junction and hence modifies the electronic quantum interference in the device. Tuning the quantum interference causes the energies of electronic transport resonances to shift, which affects the thermoelectric voltage. These experimental and theoretical studies reveal that Au atomic junctions can be made to exhibit both positive and negative thermoelectric voltages on demand, and demonstrate the importance and tunability of the quantum interference effect in the atomic-scale metal nanostructures.

  5. Line broadening in a photoionization spectrometer due to elastic electron--atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Butikov, E.I.; Mishchenko, E.D.; Tumarkin, Y.N.

    1984-02-01

    Line broadening in a photoionization spectrometer due to elastic collisions between photoelectrons and atoms of the working gas is considered. Expressions are obtained for the stationary electron energy distribution function and for the initial part of the current-voltage characteristic in the case of monochromatic ionizing radiation for intensities of the retarding field close to the initial photoelectron energy.

  6. High-magnetic-field-assisted scattering of electrons with atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Ajoy [Laban Hrad Vidyapith, AD-369, Salt Lake City, Kolkata 700064 (India)

    2007-04-28

    We have investigated quantum mechanically the scattering of electrons off atomic hydrogen in a strong magnetic field. Elastic, inelastic, backward and total scattering cross sections are reported. Near-resonance behaviour of the system is analysed. Results are presented after evaluating and summing all-order Born series under suitable physical conditions.

  7. Exploring electronic structure of one-atom thick polycrystalline graphene films: A nano angle resolved photoemission study

    Science.gov (United States)

    Avila, José; Razado, Ivy; Lorcy, Stéphane; Fleurier, Romain; Pichonat, Emmanuelle; Vignaud, Dominique; Wallart, Xavier; Asensio, María C.

    2013-01-01

    The ability to produce large, continuous and defect free films of graphene is presently a major challenge for multiple applications. Even though the scalability of graphene films is closely associated to a manifest polycrystalline character, only a few numbers of experiments have explored so far the electronic structure down to single graphene grains. Here we report a high resolution angle and lateral resolved photoelectron spectroscopy (nano-ARPES) study of one-atom thick graphene films on thin copper foils synthesized by chemical vapor deposition. Our results show the robustness of the Dirac relativistic-like electronic spectrum as a function of the size, shape and orientation of the single-crystal pristine grains in the graphene films investigated. Moreover, by mapping grain by grain the electronic dynamics of this unique Dirac system, we show that the single-grain gap-size is 80% smaller than the multi-grain gap recently reported by classical ARPES. PMID:23942471

  8. Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy.

    Science.gov (United States)

    Amano, Ken-Ichi; Liang, Yunfeng; Miyazawa, Keisuke; Kobayashi, Kazuya; Hashimoto, Kota; Fukami, Kazuhiro; Nishi, Naoya; Sakka, Tetsuo; Onishi, Hiroshi; Fukuma, Takeshi

    2016-06-21

    Atomic force microscopy (AFM) in liquids can measure a force curve between a probe and a buried substrate. The shape of the measured force curve is related to hydration structure on the substrate. However, until now, there has been no practical theory that can transform the force curve into the hydration structure, because treatment of the liquid confined between the probe and the substrate is a difficult problem. Here, we propose a robust and practical transform theory, which can generate the number density distribution of solvent molecules on a substrate from the force curve. As an example, we analyzed a force curve measured by using our high-resolution AFM with a newly fabricated ultrashort cantilever. It is demonstrated that the hydration structure on muscovite mica (001) surface can be reproduced from the force curve by using the transform theory. The transform theory will enhance AFM's ability and support structural analyses of solid/liquid interfaces. By using the transform theory, the effective diameter of a real probe apex is also obtained. This result will be important for designing a model probe of molecular scale simulations.

  9. Spin–spin correlations and entanglement in elastic electron scattering from hydrogen atoms

    Science.gov (United States)

    Bartschat, Klaus

    2017-11-01

    In two recent papers, Blum and Lohmann (2016 Phys. Rev. Lett. 116 033201) and Lohmann et al (2016 Phys. Rev. A 94 032331), the possibility of continuously varying the degree of entanglement between an elastically scattered electron and the valence electron of quasi-one electron targets was discussed. Here we present results for elastic electron scattering from atomic hydrogen in the energy regime of 1‑10 eV and the full range of scattering angles 0^\\circ -180^\\circ . We confirm previous calculations at very low energies, which predicted that the hydrogen target is not a promising candidate for Bell correlations through electron collisions. This finding remains unchanged in the near-resonance regime of incident electron energies just below 10 eV. In addition to the spin-correlation parameter P, we present the angle-integrated total cross section, as well as the angle-differential cross section at a few representative collision energies.

  10. Use of Symmetrical Number Systems in Electronic Warfare

    Science.gov (United States)

    2013-12-01

    undersampling techniques based on co- prime sampling rates and symmetrical number systems have been introduced. Symmetrical 1 number systems based on coprime...well–known (and easily derivable by using the prime number theorem [69]) that PN# = exp[(1+o(1))n logn]. Assume N ≥ 6. It is immediate that PN#> (N +1...plotted against the values of M̂RSNS, and the data points were curve fitted to a quadratic polynomial using MATLAB’s curve fitting toolbox, resulting in

  11. An Estimation of the Number and Size of Atoms in a Printed Period

    Science.gov (United States)

    Schaefer, Beth; Collett, Edward; Tabor-Morris, Anne; Croman, Joseph

    2011-01-01

    Elementary school students learn that atoms are very, very small. Students are also taught that atoms (and molecules) are the fundamental constituents of the material world. Numerical values of their size are often given, but, nevertheless, it is difficult to imagine their size relative to one's everyday surroundings. In order for students to…

  12. Atomic Theory and Multiple Combining Proportions: The Search for Whole Number Ratios.

    Science.gov (United States)

    Usselman, Melvyn C; Brown, Todd A

    2015-04-01

    John Dalton's atomic theory, with its postulate of compound formation through atom-to-atom combination, brought a new perspective to weight relationships in chemical reactions. A presumed one-to-one combination of atoms A and B to form a simple compound AB allowed Dalton to construct his first table of relative atomic weights from literature analyses of appropriate binary compounds. For such simple binary compounds, the atomic theory had little advantages over affinity theory as an explanation of fixed proportions by weight. For ternary compounds of the form AB2, however, atomic theory made quantitative predictions that were not deducible from affinity theory. Atomic theory required that the weight of B in the compound AB2 be exactly twice that in the compound AB. Dalton, Thomas Thomson and William Hyde Wollaston all published within a few years of each other experimental data that claimed to give the predicted results with the required accuracy. There are nonetheless several experimental barriers to obtaining the desired integral multiple proportions. In this paper I will discuss replication experiments which demonstrate that only Wollaston's results are experimentally reliable. It is likely that such replicability explains why Wollaston's experiments were so influential.

  13. Electronic and magnetic properties of 3D transition-metal atom adsorbed arsenene

    Science.gov (United States)

    Liu, Ming-Yang; Chen, Qing-Yuan; Huang, Yang; Li, Ze-Yu; Cao, Chao; He, Yao

    2018-03-01

    To utilize arsenene as the electronic and spintronic material, it is important to enrich its electronic properties and induce useful magnetic properties in it. In this paper, we theoretically studied the electronic and magnetic properties of arsenene functionalized by 3D transition-metal (TM) atoms (TM@As). Although pristine arsenene is a nonmagnetic material, the dilute magnetism can be produced upon TM atoms chemisorption, where the magnetism mainly originates from TM adatoms. We find that the magnetic properties can be tuned by a moderate external strain. The chemisorption of 3D TM atoms also enriches the electronic properties of arsenene, such as metallic, half-metallic, and semiconducting features. Interestingly, we can classify the semiconducting feature into three types according to the band-gap contribution of spin channels. On the other hand, the chemisorption properties can be modified by introducing monovacancy defect in arsenene. Present results suggest that TM-adsorbed arsenene may be a promising candidate for electronic and spintronic applications.

  14. New Strategies for Atomic Scale Measurements at Interfaces using Electron Energy Loss Spectroscopy

    Science.gov (United States)

    Muller, David A.

    1997-03-01

    The local electronic structure of a material can be measured directly from the energy loss spectrum of a swift electron scattered through it. When the electron beam is focussed down to the width of an atomic column, the electronic density of states at an interface, grain boundary or impurity site can be decomposed by site, chemical species and angular momentum. Here, we discuss the use of electron energy loss spectroscopy (EELS) fine structure to provide insight into the origin of grain boundary and interfacial properties. EELS can reveal the physics underlying why a particular local bonding arrangement develops. Even a qualitative understanding of local bonding can help indentify possible sites for chemical reactions and potentially weak points at a grain boundary. More can be done however: an EELS sum rule allows quantitative estimates of grain boundary energies. This is particularly useful at general, large angle grain boundaries where no other atomic scale information can be obtained. As an example, we show how atomic-scale EELS measurements of grain boundaries in Ni_3Al (D.A. Muller, S. Subramanian, P.E. Batson, S.L. Sass, J. Silcox, Phys. Rev. Lett.) 75 4744 (1995). lead not only to rules-of-thumb for segregation and bond strength, but also to quantitative estimates of the boundary cohesion. Application to magnetic multilayers and Al:Cu interconnects will also be touched on. (Work at Cornell supported by DOE grant DE-FG02-87ER45322 and NSF grant DMR-9121654.)

  15. Electronic states and growth modes of Zn atoms deposited on Cu(111) studied by XPS, UPS and DFT

    Science.gov (United States)

    Koitaya, Takanori; Shiozawa, Yuichiro; Yoshikura, Yuki; Mukai, Kozo; Yoshimoto, Shinya; Torii, Siro; Muttaqien, Fahdzi; Hamamoto, Yuji; Inagaki, Kouji; Morikawa, Yoshitada; Yoshinobu, Jun

    2017-09-01

    Electronic states and growth modes of the Zn-deposited Cu(111) surface at 300 K were quantitatively studied using core-level and valence photoelectron spectroscopies. Both Cu 2p and Zn 2p core-levels shifted to higher binding energy with increasing the amount of deposited Zn up to multilayer. The origin of the core-level shift of Cu 2p was further investigated by density functional theory calculations; the shift of the Cu 2p peak results from the change in the effective electrostatic potential (initial state effect) caused by the formation of Zn-Cu surface alloy, and the increase of coordination numbers of surface Cu atoms by Zn overlayer. The observed valence photoelectron spectra show the formation of the two atomic-layer Zn-Cu alloy up to the Zn coverage of 1 ML, followed by the formation of three-dimensional Zn islands on the alloyed surface at 300 K.

  16. Composition measurement in substitutionally disordered materials by atomic resolution energy dispersive X-ray spectroscopy in scanning transmission electron microscopy.

    Science.gov (United States)

    Chen, Z; Taplin, D J; Weyland, M; Allen, L J; Findlay, S D

    2017-05-01

    The increasing use of energy dispersive X-ray spectroscopy in atomic resolution scanning transmission electron microscopy invites the question of whether its success in precision composition determination at lower magnifications can be replicated in the atomic resolution regime. In this paper, we explore, through simulation, the prospects for composition measurement via the model system of AlxGa1-xAs, discussing the approximations used in the modelling, the variability in the signal due to changes in configuration at constant composition, and the ability to distinguish between different compositions. Results are presented in such a way that the number of X-ray counts, and thus the expected variation due to counting statistics, can be gauged for a range of operating conditions. Copyright © 2016 Elsevier B.V. All rights reserved.

  17. Dynamic polarizability of Rydberg atoms: Applicability of the near-free-electron approximation, gauge invariance, and the Dirac sea

    Science.gov (United States)

    Topcu, Turker; Derevianko, Andrei

    2013-10-01

    Ponderomotive energy shifts experienced by Rydberg atoms in optical fields are known to be well approximated by the classical quiver energy of a free electron. We examine such energy shifts quantum mechanically and elucidate how they relate to the ponderomotive shift of a free electron in off-resonant fields. We derive and evaluate corrections to the ponderomotive free-electron polarizability in the length and velocity (transverse or Coulomb) gauges, which agree exactly as mandated by the gauge invariance. We also show how the free electron value emerges from the Dirac equation through summation over the Dirac sea states. We find that the free-electron ac Stark shift comes as an expectation value of a term proportional to the square of the vector potential in the velocity gauge. On the other hand, the same dominant contribution can be obtained to first order via a series expansion of the exact energy shift from the second-order perturbation theory in the length gauge. Finally, we numerically examine the validity of the free-electron approximation. The correction to the free-electron value becomes smaller with increasing principal quantum number, and it is well below a percent for 60s states of Rb and Sr away from the resonances.

  18. Fast and accurate conversion of atomic models into electron density maps

    Directory of Open Access Journals (Sweden)

    Carlos O.S. Sorzano

    2015-03-01

    Full Text Available New image processing methodologies and algorithms have greatly contributed to the signi cant progress in three-dimensional electron microscopy (3DEM of biological complexes we have seen over the last decades. Naturally, the availability of accurate procedures for the objective testing of new algorithms is a crucial requirement for the further advancement of the eld. A good and accepted testing work ow involves the generation of realistic 3DEM-like maps of biological macromolecules from which some measure of ground truth can be derived, ideally because their 3D atomic structure is already known. In this work we propose a very accurate generation of maps using atomic form factors for electron scattering. We thoroughly review current approaches in the eld, quantitatively demonstrating the bene ts of the new methodology. Additionally, we study a concrete example of the use of this approach for hypothesis testing in 3D Electron Microscopy.

  19. Development of collisional data base for elementary processes of electron scattering by atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Marinković, Bratislav P., E-mail: bratislav.marinkovic@ipb.ac.rs [Institute of Physics, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); School of Electrical and Computer Engineering of Applied Studies, Vojvode Stepe 283, 11000 Belgrade (Serbia); Vujčić, Veljko [Astronomical Observatory Belgade, Volgina 7, 11050 Belgrade (Serbia); Faculty of Organizational Sciences, University of Belgrade, Jove Ilića 154, 11000 Belgrade (Serbia); Sushko, Gennady [MBN Research Center, Altenhöferallee 3, 60438 Frankfurt am Main (Germany); Vudragović, Dušan [Institute of Physics, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); Marinković, Dara B. [Faculty of Organizational Sciences, University of Belgrade, Jove Ilića 154, 11000 Belgrade (Serbia); Đorđević, Stefan; Ivanović, Stefan; Nešić, Milutin [School of Electrical and Computer Engineering of Applied Studies, Vojvode Stepe 283, 11000 Belgrade (Serbia); Jevremović, Darko [Astronomical Observatory Belgade, Volgina 7, 11050 Belgrade (Serbia); Solov’yov, Andrey V. [MBN Research Center, Altenhöferallee 3, 60438 Frankfurt am Main (Germany); Mason, Nigel J. [The Open University, Department of Physical Sciences, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2015-07-01

    Highlights: • BEAMDB database maintaining electron/atom-molecule collisional data has been created. • The DB is MySQL, the web server is Nginx and Python application server is Gunicorn. • Only data that have been previously published and formally refereed are included. • Data protocol for exchanging and representing data is in the “xsams” xml format. • BEAMDB becomes a node within the VAMDC consortium and radiation damage RADAM basis. - Abstract: We present a progress report on the development of the Belgrade electron/molecule data base which is hosted by The Institute of Physics, University of Belgrade and The Astronomical Observatory Belgrade. The data base has been developed under the standards of Virtual Atomic Molecular Data Centre (VAMDC) project which provides a common portal for several European data bases that maintain atomic and molecular data. The Belgrade data base (BEAMDB) covers collisional data of electron interactions with atoms and molecules in the form of differential (DCS) and integrated cross sections as well as energy loss spectra. The final goal of BEAMDB becoming both a node within the VAMDC consortium and within the radiation damage RADAM data base has been achieved.

  20. An atomic model of brome mosaic virus using direct electron detection and real-space optimization

    Science.gov (United States)

    Wang, Zhao; Hryc, Corey F.; Bammes, Benjamin; Afonine, Pavel V.; Jakana, Joanita; Chen, Dong-Hua; Liu, Xiangan; Baker, Matthew L.; Kao, Cheng; Ludtke, Steven J.; Schmid, Michael F.; Adams, Paul D.; Chiu, Wah

    2014-01-01

    Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiation damage limit. The final density map has a resolution of 3.8 Å as assessed by two independent data sets and maps. We used the map to derive an all-atom model with a newly implemented real-space optimization protocol. The validity of the model was verified by its match with the density map and a previous model from X-ray crystallography, as well as the internal consistency of models from independent maps. This study demonstrates a practical approach to obtain a rigorously validated atomic resolution electron cryo-microscopy structure. PMID:25185801

  1. An atomic model of brome mosaic virus using direct electron detection and real-space optimization

    Science.gov (United States)

    Wang, Zhao; Hryc, Corey F.; Bammes, Benjamin; Afonine, Pavel V.; Jakana, Joanita; Chen, Dong-Hua; Liu, Xiangan; Baker, Matthew L.; Kao, Cheng; Ludtke, Steven J.; Schmid, Michael F.; Adams, Paul D.; Chiu, Wah

    2014-09-01

    Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiation damage limit. The final density map has a resolution of 3.8 Å as assessed by two independent data sets and maps. We used the map to derive an all-atom model with a newly implemented real-space optimization protocol. The validity of the model was verified by its match with the density map and a previous model from X-ray crystallography, as well as the internal consistency of models from independent maps. This study demonstrates a practical approach to obtain a rigorously validated atomic resolution electron cryo-microscopy structure.

  2. Monochromated STEM with a 30 meV-wide, atom-sized electron probe.

    Science.gov (United States)

    Krivanek, Ondrej L; Lovejoy, Tracy C; Dellby, Niklas; Carpenter, R W

    2013-02-01

    The origins and the recent accomplishments of aberration correction in scanning transmission electron microscopy (STEM) are reviewed. It is remembered that the successful correction of imaging aberrations of round lenses owes much to the successful correction of spectrum aberrations achieved in electron energy loss spectrometers 2-3 decades earlier. Two noteworthy examples of the types of STEM investigation that aberration correction has made possible are shown: imaging of single-atom impurities in graphene and analyzing atomic bonding of single atoms by electron energy loss spectroscopy (EELS). Looking towards the future, a new all-magnetic monochromator is described. The monochromator uses several of the principles pioneered in round lens aberration correction, and it employs stabilization schemes that make it immune to variations in the high voltage of the microscope and in the monochromator main prism current. Tests of the monochromator carried out at 60 keV have demonstrated energy resolution as good as 12 meV and monochromated probe size of ∼1.2 Å. These results were obtained in separate experiments, but they indicate that the instrument can perform imaging and EELS with an atom-sized probe <30 meV wide in energy, and that an improvement in energy resolution to 10 meV and beyond should be possible in the future.

  3. Interface engineering for oxide electronics: tuning electronic properties by atomically controlled growth

    NARCIS (Netherlands)

    Huijben, Mark

    2006-01-01

    The main aim of this thesis is to develop a controlled growth with atomic precision for the realization of artificial perovskite structures, to exploit the exceptional physical properties of complex oxide materials such as high-temperature superconductors and conducting interfaces between band

  4. Shannon entropies and Fisher information of K-shell electrons of neutral atoms

    Science.gov (United States)

    Sekh, Golam Ali; Saha, Aparna; Talukdar, Benoy

    2018-02-01

    We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions for single-particle position- and momentum-space charge densities, ρ (r) and γ (p) respectively. We make use of the results for ρ (r) and γ (p) to critically examine the effect of correlation on bare (uncorrelated) values of Shannon information entropies (S) and of Fisher information (F) for the K-shell electrons of atoms from helium to neon. Due to inter-electronic repulsion the values of the uncorrelated Shannon position-space entropies are augmented while those of the momentum-space entropies are reduced. The corresponding Fisher information are found to exhibit opposite behavior in respect of this. Attempts are made to provide some plausible explanation for the observed response of S and F to electronic correlation.

  5. Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules.

    Science.gov (United States)

    Zhou, Xia-Yu; Rong, Chunying; Lu, Tian; Zhou, Panpan; Liu, Shubin

    2016-05-26

    How to accurately predict electronic properties of a Columbic system with the electron density obtained from experiments such as X-ray crystallography is still an unresolved problem. The information-theoretic approach recently developed in the framework of density functional reactivity theory is one of the efforts to address the issue. In this work, using 27 atoms and 41 molecules as illustrative examples, we present a study to demonstrate that one is able to satisfactorily describe such electronic properties as the total energy and its components with information-theoretic quantities like Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, and Onicescu information energy. Closely related to the earlier attempt of expanding density functionals using simple homogeneous functionals, this work not only confirms Nagy's proof that Shannon entropy alone should contain all the information needed to adequately describe an electronic system but also provides a feasible pathway to map the relationship between the experimentally available electron density and various electronic properties for Columbic systems such as atoms and molecules. Extensions to other electronic properties are straightforward.

  6. Influence of Ni doping on PtNi nanoparticles: Synthesis, electronic/atomic structure and photocatalyst investigations

    Science.gov (United States)

    Varshney, Mayora; Sharma, Aditya; Shin, Hyun-Joon; Lee, Hyun Hwi; Jeon, Tae-Yeol; Lee, Byeong-Hyeon; Chae, Keun-Hwa; Won, Sung Ok

    2017-11-01

    Carbon-supported Pt and PtNi nanoparticles (NPs) were synthesized using a borohydride reduction method. Structural properties were studied by synchrotron X-ray diffraction (XRD) and the size/shape of the NPs was determined by transmission electron microscope (TEM). X-ray absorption spectroscopy with its two amendments; X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), has been employed to investigate the local electronic/atomic structure surrounding the Pt and Ni atoms. XANES results, at Pt L3-edge and Ni K-edge, have shown fractional oxidation of Pt and Ni atoms. The Pt3Ni1NPs have exhibited a lower bond distance of Pt-Ni shell and higher coordination number of Pt-Ni shells, indicating the alloy formation between Pt and Ni. We further have demonstrated that the Pt and PtNi NPs can serve as effective photocatalysts towards the degradation of water pollutant dye (methyl orange (MO)). By considering the interband charge-transfer of Pt (5d →6sp), a tentative mechanism is proposed to understand the photocatalytic degradation of MO dye molecules by Pt/PtNi NPs under the light irradiation.

  7. Circular dichroism in free-free transitions of high energy electron-atom scattering

    CERN Document Server

    Cionga, Aurelia; Zloh, Gabriela; 10.1103/PhysRevA.62.063406

    2013-01-01

    We consider high energy electron scattering by hydrogen atoms in the presence of a laser field of moderate power and higher frequencies. If the field is a superposition of a linearly and a circularly polarized laser beam in a particular configuration, then we can show that circular dichroism in two photon transitions can be observed not only for the differential but also for the integrated cross sections, provided the laser-dressing of the atomic target is treated in second order perturbation theory and the coupling between hydrogenic bound and continuum states is involved.

  8. Single-active-electron analysis of laser-polarization effects on atomic/molecular multiphoton excitation.

    Science.gov (United States)

    Kanno, Manabu; Inada, Nobuyoshi; Kono, Hirohiko

    2017-10-21

    We theoretically explore the effects of optical ellipticity on single-active-electron multiphoton excitation in atoms and (nearly) spherical molecules irradiated by intense polarized laser fields. This work was motivated by the experimental and theoretical studies of Hertel et al. [Phys. Rev. Lett. 102, 023003 (2009) and Phys. Rev. A 79, 053414 (2009)], who reported pronounced changes in the near-infrared-induced ion yields of xenon and C60 as a function of ellipticity (in particular, yield reduction for circular polarization) at low light intensities and derived a perturbative cross section formula to describe such polarization effects by assuming that the excited-state energies and radial transition electric dipole moments of the system are independent of the azimuthal quantum number l. First, by reformulating the N-photon absorption cross section of a single active electron, we prove that their assumptions reduce the network of optically allowed transition pathways into what we call the "Pascal triangle" consisting of (N + 1) (N + 2)/2 states only. Next, nonperturbative analytical and numerical solutions of the time-dependent Schrödinger equation for a simple model of two-photon excitation are presented not only in the low-intensity regime but also in the high-intensity regime. The results show that the determining factor of ellipticity-dependent multiphoton excitation probability is transition moment magnitudes and that the detailed energetic structure of the system also becomes important at high intensities. The experimentally observed flattening of the ion yields of xenon and C60 with increasing intensity can be explained without a saturation effect, which was previously deemed to be responsible for it. We also argue the applicability range of the cross section formula by Hertel et al. and the identity of the "doorway state" for ionization of C60.

  9. Single-active-electron analysis of laser-polarization effects on atomic/molecular multiphoton excitation

    Science.gov (United States)

    Kanno, Manabu; Inada, Nobuyoshi; Kono, Hirohiko

    2017-10-01

    We theoretically explore the effects of optical ellipticity on single-active-electron multiphoton excitation in atoms and (nearly) spherical molecules irradiated by intense polarized laser fields. This work was motivated by the experimental and theoretical studies of Hertel et al. [Phys. Rev. Lett. 102, 023003 (2009) and Phys. Rev. A 79, 053414 (2009)], who reported pronounced changes in the near-infrared-induced ion yields of xenon and C60 as a function of ellipticity (in particular, yield reduction for circular polarization) at low light intensities and derived a perturbative cross section formula to describe such polarization effects by assuming that the excited-state energies and radial transition electric dipole moments of the system are independent of the azimuthal quantum number l. First, by reformulating the N-photon absorption cross section of a single active electron, we prove that their assumptions reduce the network of optically allowed transition pathways into what we call the "Pascal triangle" consisting of (N + 1) (N + 2)/2 states only. Next, nonperturbative analytical and numerical solutions of the time-dependent Schrödinger equation for a simple model of two-photon excitation are presented not only in the low-intensity regime but also in the high-intensity regime. The results show that the determining factor of ellipticity-dependent multiphoton excitation probability is transition moment magnitudes and that the detailed energetic structure of the system also becomes important at high intensities. The experimentally observed flattening of the ion yields of xenon and C60 with increasing intensity can be explained without a saturation effect, which was previously deemed to be responsible for it. We also argue the applicability range of the cross section formula by Hertel et al. and the identity of the "doorway state" for ionization of C60.

  10. The effective atomic number revisited in the light of modern photon-interaction cross-section databases

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Thind, K. S.

    2010-01-01

    The effective atomic number, Z(eff), has been calculated for fatty acids and cysteine. It is shown that Z(eff) is a useful parameter for low-Z materials at any energy above 1 key. Absorption edges of medium-Z elements may complicate the energy dependence of Z(eff) below 10 key. The notion of Z(ef......(eff) is perhaps most useful at energies where Compton scattering is dominating, and where Z(eff) is equal to the mean atomic number, , over a wide energy range around 1 MeV....

  11. On the exchange of orbital angular momentum between twisted photons and atomic electrons

    Science.gov (United States)

    Davis, Basil S.; Kaplan, L.; McGuire, J. H.

    2013-03-01

    We obtain an expression for the matrix element for scattering of a twisted (Laguerre-Gaussian profile) photon from a hydrogen atom. We consider photons incoming with an orbital angular momentum (OAM) of ℓħ, carried by a factor of eiℓϕ not present in a plane-wave or pure Gaussian profile beam. The nature of the transfer of +2ℓ units of OAM from the photon to the azimuthal atomic quantum number of the atom is investigated. We obtain simple formulas for these OAM flip transitions for elastic forward scattering of twisted photons when the photon wavelength λ is large compared with the atomic target size a, and small compared with the Rayleigh range zR, which characterizes the collimation length of the twisted photon beam.

  12. Two types of proton-electron atoms in a vacuum and an extremely strong magnetic field

    CERN Document Server

    Fedaruk, R

    2010-01-01

    The Rutherford planetary model of a proton-electron atom is modified. Besides the Coulomb interaction of the point electron with the proton, its strong Coulomb interaction with the physical vacuum as well as the magnetic interaction between moving charges are taken into account. The vacuum interaction leads to the motion of the electron with the velocity of light \\textit{c} in the circle with the radius being equal to the so-called classical electron radius $r_e$. Therefore, the velocity of the electron consists of two components: the velocity $\\vec{\\upsilon }$ of the mechanical motion and the velocity $\\vec{c}$ of the photon-like motion. We postulate that $\\vec{\\upsilon }\\bot \\vec{c}$, and $\\upsilon > r_e $) and short ($ r > 10^8 T$) that are typical for neutron stars are discussed.

  13. Atomic ionization of hydrogen-like ions by twisted photons: angular distribution of emitted electrons

    Science.gov (United States)

    Matula, O.; Hayrapetyan, A. G.; Serbo, V. G.; Surzhykov, A.; Fritzsche, S.

    2013-10-01

    We investigate the angular distribution of electrons that are emitted in the ionization of hydrogen-like ions by twisted photons. Analysis is performed based on the first-order perturbation theory and the non-relativistic Schrödinger equation. Special attention is paid to the dependence of the electron emission pattern on the impact parameter b of the ion with respect to the centre of the twisted wave front. In order to explore such a dependence, detailed calculations were carried out for the photoionization of the 1s ground and 2 py excited states of neutral hydrogen atoms. Based on these calculations, we argue that for relatively small impact parameters, the electron angular distributions may be strongly affected by altering the position of the atom within the wave front. In contrast, if the atom is placed far from the front centre, the emission pattern of the electrons is independent of the impact parameter b and resembles that observed in the photoionization by plane wave photons.

  14. Ultrathin and Atomically Flat Transition-Metal Oxide: Promising Building Blocks for Metal-Insulator Electronics.

    Science.gov (United States)

    Cui, Qingsong; Sakhdari, Maryam; Chamlagain, Bhim; Chuang, Hsun-Jen; Liu, Yi; Cheng, Mark Ming-Cheng; Zhou, Zhixian; Chen, Pai-Yen

    2016-12-21

    We present a new and viable template-assisted thermal synthesis method for preparing amorphous ultrathin transition-metal oxides (TMOs) such as TiO2 and Ta2O5, which are converted from crystalline two-dimensional (2D) transition-metal dichalcogenides (TMDs) down to a few atomic layers. X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and scanning transmission electron microscopy (STEM) were used to characterize the chemical composition and bonding, surface morphology, and atomic structure of these ultrathin amorphous materials to validate the effectiveness of our synthesis approach. Furthermore, we have fabricated metal-insulator-metal (MIM) diodes using the TiO2 and Ta2O5 as ultrathin insulating layers with low potential barrier heights. Our MIM diodes show a clear transition from direct tunneling to Fowler-Nordheim tunneling, which was not observed in previously reported MIM diodes with TiO2 or Ta2O5 as the insulating layer. We attribute the improved performance of our MIM diodes to the excellent flatness and low pinhole/defect densities in our TMO insulting layers converted from 2D TMDs, which enable the low-threshold and controllable electron tunneling transport. We envision that it is possible to use the ultrathin TMOs converted from 2D TMDs as the insulating layer of a wide variety of metal-insulator and field-effect electronic devices for various applications ranging from microwave mixing, parametric conversion, infrared photodetection, emissive energy harvesting, to ultrafast electronic switching.

  15. One-electron reduced density matrices of strongly correlated harmonium atoms.

    Science.gov (United States)

    Cioslowski, Jerzy

    2015-03-21

    Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω(2/3) scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill's asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

  16. Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

    Science.gov (United States)

    Vyboishchikov, Sergei F

    2016-12-05

    We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be(2+) , and Ne atoms. The variation of the correlation energy with the confinement radius Rc is relatively small for the He, Be(2+) , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small Rc . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing Rc . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small Rc . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  17. Development of multi-channel apparatus for electron-atom Compton scattering to study the momentum distribution of atoms in a molecule.

    Science.gov (United States)

    Yamazaki, Masakazu; Hosono, Masaki; Tang, Yaguo; Takahashi, Masahiko

    2017-06-01

    We have developed multi-channel apparatus for electron-atom Compton scattering to study the momentum distribution of atoms in a molecule. It combines the features of both a spherical electron energy analyzer and a large-area position sensitive detector, thereby having an ability to cover almost completely the azimuthal angle range available for quasi-elastic electron Rutherford backscattering at an angle of 135°. Details and performance of the apparatus are reported, together with experimental results measured for Xe and CH4 at an incident electron energy of 2 keV. In particular, it is shown that the instrumental sensitivity is remarkably high, which has increased the signal count rate by nearly three orders of magnitude compared to existing setups. This technical progress would be useful for advancing atomic momentum spectroscopy studies.

  18. Comparison of Martian meteorites with earth composition: Study of effective atomic numbers in the energy range 1 keV-100 GeV

    Energy Technology Data Exchange (ETDEWEB)

    Ün, Adem, E-mail: ademun25@yahoo.com; Han, İbrahim, E-mail: ibrahimhan25@hotmail.com [Ağrı İbrahim Çeçen University, Faculty of Arts and Sciences, Department of Physics, 04100 Ağrı (Turkey); Ün, Mümine, E-mail: mun@agri.edu.tr [Ağrı İbrahim Çeçen University, Vocational School, Department of Electricity and Energy, 04100 Ağrz (Turkey)

    2016-04-18

    Effective atomic (Z{sub eff}) and electron numbers (N{sub eff}) for 24 Martian meteorites have been determined in the energy range from 1 keV to 100 GeV and also for sixteen significant energies of commonly used radioactive sources. The values of Z{sub eff} and N{sub eff} for all sample were obtained from the DirectZeff program. The obtained results for Martian meteorites have been compared with the results for Earth composition and similarities or differences also evaluated.

  19. Names and symbols of the elements with atomic numbers 113, 115, 117 and 118 (IUPAC Recommendations 2016)

    NARCIS (Netherlands)

    Öhrström, L.; Reedijk, J.

    2016-01-01

    A joint IUPAC/IUPAP Working Party (JWP) has confirmed the discovery of the elements with atomic numbers (Z) 113, 115, 117 and 118. In accordance with the 2016 IUPAC guideline for naming new elements, the discoverers were invited to propose names and symbols for the elements. Claims have been

  20. Building the atomic model for the bacterial flagellar filament by electron cryomicroscopy and image analysis.

    Science.gov (United States)

    Yonekura, Koji; Maki-Yonekura, Saori; Namba, Keiichi

    2005-03-01

    The bacterial flagellar filament is a helical propeller for bacterial locomotion. It is a well-ordered helical assembly of a single protein, flagellin, and its tubular structure is formed by 11 protofilaments, each in either of the two distinct conformations, L- and R-type, for supercoiling. We have been studying the three-dimensional structures of the flagellar filaments by electron cryomicroscopy and recently obtained a density map of the R-type filament up to 4 angstroms resolution from an image data set containing only about 41,000 molecular images. The density map showed the features of the alpha-helical backbone and some large side chains, which allowed us to build the complete atomic model as one of the first atomic models of macromolecules obtained solely by electron microscopy image analysis (Yonekura et al., 2003a). We briefly review the structure and the structure analysis, and point out essential techniques that have made this analysis possible.

  1. Observation of the continuous stern-gerlach effect on an electron bound in an atomic Ion

    Science.gov (United States)

    Hermanspahn; Haffner; Kluge; Quint; Stahl; Verdu; Werth

    2000-01-17

    We report on the first observation of the continuous Stern-Gerlach effect on an electron bound in an atomic ion. The measurement was performed on a single hydrogenlike ion ( 12C5+) in a Penning trap. The measured g factor of the bound electron, g = 2.001 042(2), is in excellent agreement with the theoretical value, confirming the relativistic correction at a level of 0.1%. This proves the possibility of g-factor determinations on atomic ions to high precision by using the continuous Stern-Gerlach effect. The result demonstrates the feasibility of conducting experiments on single heavy highly charged ions to test quantum electrodynamics in the strong electric field of the nucleus.

  2. Tuning the Electronic and Dynamical Properties of a Molecule by Atom Trapping Chemistry.

    Science.gov (United States)

    Pham, Van Dong; Repain, Vincent; Chacon, Cyril; Bellec, Amandine; Girard, Yann; Rousset, Sylvie; Abad, Enrique; Dappe, Yannick J; Smogunov, Alexander; Lagoute, Jérôme

    2017-11-28

    The ability to trap adatoms with an organic molecule on a surface has been used to obtain a range of molecular functionalities controlled by the choice of the molecular trapping site and local deprotonation. The tetraphenylporphyrin molecule used in this study contains three types of trapping sites: two carbon rings (phenyl and pyrrole) and the center of a macrocycle. Catching a gold adatom on the carbon rings leads to an electronic doping of the molecule, whereas trapping the adatom at the macrocycle center with single deprotonation leads to a molecular rotor and a second deprotonation leads to a molecular jumper. We call "atom trapping chemistry" the control of the structure, electronic, and dynamical properties of a molecule achieved by trapping metallic atoms with a molecule on a surface. In addition to the examples previously described, we show that more complex structures can be envisaged.

  3. Study of the Adsorption of Atoms and Molecules on Silicon Surfaces Crystallographics and Electronic Structure

    CERN Document Server

    Bengio, S

    2003-01-01

    This thesis work has been concerned with adsorption properties of silicon surfaces.The atomic and electronic structure of molecules and atoms adsorbed on Si has been investigated by means of photoemission experiments combined with synchrotron radiation.The quantitative atomic structure determination was held applying the photoelectron diffraction technique.This technique is sensible to the local structure of a reference atomic specie and has elemental and chemical-state specificity.This approach has been applied to three quite different systems with different degrees of complexity, Sb/Si(111) sq root 3x sq root 3R30 sup 0 , H sub 2 O/Si(100)2x1 and NH sub 3 /Si(111)7x7.Our results show that Sb which forms a ( sq root 3 sq root 3)R30 sup 0 phase produces a bulklike-terminated Si(111)1x1 substrate free of stacking faults.Regarding the atomic structure of its interface, this study strongly favours the T4-site milkstool model over the H3 one.An important aspect regarding the H sub 2 O/Si(100)(2x1) system was esta...

  4. The potentials and challenges of electron microscopy in the study of atomic chains

    Science.gov (United States)

    Banhart, Florian; Torre, Alessandro La; Romdhane, Ferdaous Ben; Cretu, Ovidiu

    2017-04-01

    The article is a brief review on the potential of transmission electron microscopy (TEM) in the investigation of atom chains which are the paradigm of a strictly one-dimensional material. After the progress of TEM in the study of new two-dimensional materials, microscopy of free-standing one-dimensional structures is a new challenge with its inherent potentials and difficulties. In-situ experiments in the TEM allowed, for the first time, to generate isolated atomic chains consisting of metals, carbon or boron nitride. Besides having delivered a solid proof for the existence of atomic chains, in-situ TEM studies also enabled us to measure the electrical properties of these fundamental linear structures. While ballistic quantum conductivity is observed in chains of metal atoms, electrical transport in chains of sp1-hybridized carbon is limited by resonant states and reflections at the contacts. Although substantial progress has been made in recent TEM studies of atom chains, fundamental questions have to be answered, concerning the structural stability of the chains, bonding states at the contacts, and the suitability for applications in nanotechnology. Contribution to the topical issue "The 16th European Microscopy Congress (EMC 2016)", edited by Richard Brydson and Pascale Bayle-Guillemaud

  5. A decomposition of the number of effectively unpaired electrons and its physical meaning

    Science.gov (United States)

    Lain, Luis; Torre, Alicia; Alcoba, Diego R.; Bochicchio, Roberto C.

    2009-07-01

    We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N -electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used.

  6. Electron impact excitation of the D states of Mg, Ca and Sr atoms ...

    Indian Academy of Sciences (India)

    decay of the atom from D → P and then P → S) is required [3,7–9]. ... for the excitation of helium from its ground 1S state to the 3 1D state at 40 eV. We ..... Further, we use for the projectile electron distorted wave function. FDW i(f) the following relativistic form of partial wave expansion: F± ch,µch (kch, r) = 1. (2π)3/2 ∑ κm.

  7. Direct observation of defect structure in protein crystals by atomic force and transmission electron microscopy.

    OpenAIRE

    Devaud, G; Furcinitti, P S; Fleming, J.C.; Lyon, M K; Douglas, K

    1992-01-01

    We have examined the structure of S-layers isolated from Sulfolobus acidocaldarius using atomic force microscopy (AFM) and transmission electron microscopy (TEM). From the AFM images, we were able to directly observe individual dimers of the crystal, defects in the crystal structure, and twin boundaries. We have identified two types of boundaries, one defined by a mirror plane and the other by a glide plane. This work shows that twin boundaries are highly structured regions that are directly ...

  8. Short unligated sticky ends enable the observation of circularised DNA by atomic force and electron microscopies.

    OpenAIRE

    Révet, B; Fourcade, A

    1998-01-01

    A comparative study of the stabilisation of DNA sticky ends by divalent cations was carried out by atomic force microscopy (AFM), electron microscopy and agarose gel electrophoresis. At room temperature, molecules bearing such extremities are immediately oligomerised or circularised by addition of Mg2+or Ca2+. This phenomenon, more clearly detected by AFM, requires the presence of uranyl salt, which stabilises the structures induced by Mg2+or Ca2+. DNA fragments were obtained by restriction e...

  9. Bibliography on electron transfer processes in ion-ion/atom/molecule collisions. Updated 1997

    Energy Technology Data Exchange (ETDEWEB)

    Tawara, H.

    1997-04-01

    Following our previous compilations (IPPJ-AM-45 (1986), NIFS-DATA-7 (1990), NIFS-DATA-20 (1993)), bibliographic information on experimental and theoretical studies on electron transfer processes in ion-ion/atom/molecule collisions is up-dated. The references published through 1954-1996 are listed in the order of the publication year. For easy finding of the references for a combination of collision partners, a simple list is provided. (author)

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

    DEFF Research Database (Denmark)

    Christensen, Thomas; Yan, Wei; Raza, Søren

    2014-01-01

    Inspired by recent measurements on individual metallic nanospheres that cannot be explained with traditional classical electrodynamics, we theoretically investigate the effects of nonlocal response by metallic nanospheres in three distinct settings: atomic spontaneous emission, electron energy loss...... spectroscopy, and light scattering. These constitute two near-field and one far-field measurements, with zero-, one-, and two-dimensional excitation sources, respectively. We search for the clearest signatures of hydrodynamic pressure waves in nanospheres. We employ a linearized hydrodynamic model, and Mie...

  11. Proton and hydrogen atom detection efficiency of resistance strip magnetic electron multiplier particle-counting system

    Energy Technology Data Exchange (ETDEWEB)

    Wehrenberg, P.J.; Clark, K.C.

    1976-10-01

    The absolute detection efficiency for protons and for hydrogen atoms in the energy range 5--60 keV is determined for a resistance strip magnetic electron multiplier particle-counting system. Significant history-dependent gain variations are discussed. The detector system is suitable for use in coincidence experiments requiring particle-counting rates to 1.0 MHz and timing accuracies of 3.0 nsec. (AIP)

  12. Effect of energy transfer from atomic electron shell to an α particle emitted by decaying nucleus

    Energy Technology Data Exchange (ETDEWEB)

    Igashov, S. Yu., E-mail: igashov@theor.mephi.ru [All-Russian Research Institute of Automatics (Russian Federation); Tchuvil’sky, Yu. M. [Moscow State University, Skobeltsyn Institute of Nuclear Physics (Russian Federation)

    2016-12-15

    The process of energy transfer from the electron shell of an atom to an α particle propagating through the shell is formulated mathematically. Using the decay of the {sup 226}Ra nucleus as an example, it is demonstrated that this phenomenon increases the α-decay intensity in contrast with other known effects of similar type. Moreover, the α decay of the nucleus is more strongly affected by the energy transfer than by all other effects taken together.

  13. Atomic and electronic structure transformations of silver nanoparticles under rapid cooling conditions

    OpenAIRE

    Lobato, I.; Rojas, J.; Landauro, C.V.; Torres, J

    2008-01-01

    The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The interaction of silver atoms is modeled by a tight-binding semiempirical interatomic potential proposed by Cleri and Rosato. The pair correlation functions and the pair analysis technique is applied to reveal the structural transition in the process of solidifica...

  14. Electron collisions with atoms, ions, molecules, and surfaces: Fundamental science empowering advances in technology

    Science.gov (United States)

    Bartschat, Klaus; Kushner, Mark J.

    2016-06-01

    Electron collisions with atoms, ions, molecules, and surfaces are critically important to the understanding and modeling of low-temperature plasmas (LTPs), and so in the development of technologies based on LTPs. Recent progress in obtaining experimental benchmark data and the development of highly sophisticated computational methods is highlighted. With the cesium-based diode-pumped alkali laser and remote plasma etching of Si3N4 as examples, we demonstrate how accurate and comprehensive datasets for electron collisions enable complex modeling of plasma-using technologies that empower our high-technology-based society.

  15. Photoionization of 3d electrons of Xe, Cs and Ba endohedral atoms: comparative analyses

    Science.gov (United States)

    Amusia, Miron; Baltenkov, Arkadiy; Chernysheva, Larissa

    2008-03-01

    We demonstrate rather interesting manifestations of co-existence of resonance features in characteristics of the photoionization of 3d-electrons in Xe, Cs and Ba endohedral atoms. It is shown that for all of the considered atoms the reflection by the fullerene shell of photoelectrons produced by the 3d subshell photoionization affects greatly partial photoionization cross-sections of 3d 5/2 and 3d 3/2 levels and respective angular anisotropy parameters, both dipole and non-dipole adding to all of them additional maximums and minimums. The results obtained demonstrate distinctive differences between the three atoms. The calculations are performed treating the 3/2 and 5/2 electrons as electrons of different kinds with their spins "up" and "down". The effect of the C60 shell is accounted for in the frame of the "orange" skin potential model. It is essential that in the considered photon frequency region the presented resonance features are not affected by the C60polarization.

  16. Analytic Evaluation of some 2-, 3- and 4- Electron Atomic Integrals Containing Exponentially Correlated Functions of $r_{ij}$

    CERN Document Server

    Padhy, Bholanath

    2016-01-01

    A simple method is outlined for analytic evaluation of the basic 2-electron atomic integral with integrand containing products of atomic s-type Slater orbitals and exponentially correlated function of the form $r_{ij} exp(-\\lambda_{ij}r_{ij})$, by employing the Fourier representation of $exp(-\\lambda_{ij}r_{ij})/r_{ij}$ without the use of either the spherical harmonic addition theorem or the Feynman technique. This method is applied to obtain closed-form expressions, in a simple manner, for certain other 2-,3- and 4-electron atomic integrals with integrands which are products of exponentially correlated functions and atomic s-type Slater orbitals.

  17. Physics of lateral triple quantum-dot molecules with controlled electron numbers.

    Science.gov (United States)

    Hsieh, Chang-Yu; Shim, Yun-Pil; Korkusinski, Marek; Hawrylak, Pawel

    2012-11-01

    We review the recent progress in theory and experiments with lateral triple quantum dots with controlled electron numbers down to one electron in each dot. The theory covers electronic and spin properties as a function of topology, number of electrons, gate voltage and external magnetic field. The orbital Hund's rules and Nagaoka ferromagnetism, magnetic frustration and chirality, interplay of quantum interference and electron-electron interactions and geometrical phases are described and related to charging and transport spectroscopy. Fabrication techniques and recent experiments are covered, as well as potential applications of triple quantum-dot molecule in coherent control, spin manipulation and quantum computation.

  18. Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms.

    Science.gov (United States)

    Lindquist, Beth A; Takeshita, Tyler Y; Dunning, Thom H

    2016-05-05

    Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the π systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O3 and SO2. Further, we find that the π system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.

  19. Concept of effective states of atoms in compounds to describe properties determined by the densities of valence electrons in atomic cores

    OpenAIRE

    Titov, Anatoly V.; Lomachuk, Yuriy V.; Skripnikov, Leonid V.

    2014-01-01

    A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among the properties are hyperfine structure, space parity (P) and time reversal invariance (T) nonconservation effects, chemical shifts of x-ray emission lines (XES), M\\"{o}ssbauer effect, etc. Advantage of the approach is that a good quantitative agreement of ...

  20. Analytic description of elastic electron-atom scattering in an elliptically polarized laser field

    Science.gov (United States)

    Flegel, A. V.; Frolov, M. V.; Manakov, N. L.; Starace, Anthony F.; Zheltukhin, A. N.

    2013-01-01

    An analytic description of laser-assisted electron-atom scattering (LAES) in an elliptically polarized field is presented using time-dependent effective range (TDER) theory to treat both electron-laser and electron-atom interactions nonperturbatively. Closed-form formulas describing plateau features in LAES spectra are derived quantum mechanically in the low-frequency limit. These formulas provide an analytic explanation for key features of the LAES differential cross section. For the low-energy region of the LAES spectrum, our result generalizes the Kroll-Watson formula to the case of elliptic polarization. For the high-energy (rescattering) plateau in the LAES spectrum, our result generalizes prior results for a linearly polarized field valid for the high-energy end of the rescattering plateau [Flegel , J. Phys. BJPAPEH0953-407510.1088/0953-4075/42/24/241002 42, 241002 (2009)] and confirms the factorization of the LAES cross section into three factors: two field-free elastic electron-atom scattering cross sections (with laser-modified momenta) and a laser field-dependent factor (insensitive to the scattering potential) describing the laser-driven motion of the electron in the elliptically polarized field. We present also approximate analytic expressions for the exact TDER LAES amplitude that are valid over the entire rescattering plateau and reduce to the three-factor form in the plateau cutoff region. The theory is illustrated for the cases of e-H scattering in a CO2-laser field and e-F scattering in a midinfrared laser field of wavelength λ=3.5μm, for which the analytic results are shown to be in good agreement with exact numerical TDER results.

  1. On the electronic and magnetic properties of nanostructures, solids and cold atomic gases

    Science.gov (United States)

    Sau, Jay Deep

    In this work we calculate the properties of several condensed matter systems using a combination of empirical model Hamiltonian approaches and methods from computational condensed matter physics such as density functional theory and numerical solutions of the mean-field Gross-Pitaevskii equations. This work has been organized into 7 chapters as follows. (1) In the first chapter we motivate the discussion for the rest of the thesis and discuss the theoretical ideas that underly the work. (2) In the second chapter we discuss the approaches and approximations such as density functional theory and many-body perturbation theory that have been used in this research to make the many-electron problem a tractable one. (3) In the third chapter we discuss the application of density functional theory calculations to the analysis of scanning tunneling microscope (STM) images of boron nitride nanotubes. It is found experimentally and confirmed theoretically that the electric field of the STM can be used to lower the gap of the nanotube in a controllable fashion and also the modify the shape of the electronic states on the nanotube. (4) In the fourth chapter we extend the idea of modifying electronic properties of boron nitride nanotubes with an STM and apply the principle to carbon nanotube bundles. In this study a combination of density functional theory and model Hamiltonian calculations is used to derive a theoretical prediction where the application of an electric field through an STM can drive a transition of a nanotube bundle from a semiconductor to an excitonic system where the ground state is populated with a density of excitons that is tunable by the electric field strength. (5) In the fifth chapter we discuss another class of nanosystems, and focus on molecules on metallic substrates. These systems have been the subject of a large number of studies because of their technological relevance to solar-cells and molecular electronic devices. In this chapter we develop a

  2. EFFECT OF BROMINE ATOMS NUMBER ON THE CYTOTOXICITY OF TWO 2-FURYLETHYLENE DERIVATIVE SUBSTANCES IN NORMAL AND TUMORAL CELL LINES.

    Directory of Open Access Journals (Sweden)

    Oscar Hernández

    2012-01-01

    Full Text Available The study was performed to investigate the effect of bromine atoms number present in two tested substances derivatives of 2-furylethylene on cell proliferation. The substances carrying one or two Br atoms were coded as MA and G1 respectively. The neutral red uptake (NRU assay and mitotic index (MI were used for this purpose. The presence of two bromine atoms on the molecule of G1 inhibited markedly the cytotoxicity of this composite. For CHO cell line, the IC50 values were 256.6 µM for G1 and 134.5 µM for MA; whereas in SK MEL-3 (human melanoma cell line, the IC50 were 413.4 µM and 264.1 µM for G1 and MA respectively. The IC50 values obtained in both cell lines were higher than 100 µM and showed no specificity for tumoral cells. The MI obtained with the G1 composite showed no significant differences with phytohaemoglutinine used as positive control. The anti-proliferative effect and MI were related with the number of bromine atoms on the molecules assayed. Another experiment was conducted with the MA product to obtain information about the acute oral toxicity class methods. The tested compound was classified in the 3th toxicity class with a fixed LD (50 cut-off value of 200 mg/kg of body weight.

  3. Atomic and electronic structures of a-SiC:H from tight-binding molecular dynamics

    CERN Document Server

    Ivashchenko, V I; Shevchenko, V I; Ivashchenko, L A; Rusakov, G V

    2003-01-01

    The atomic and electronic properties of amorphous unhydrogenated (a-SiC) and hydrogenated (a-SiC:H) silicon carbides are studied using an sp sup 3 s sup * tight-binding force model with molecular dynamics simulations. The parameters of a repulsive pairwise potential are determined from ab initio pseudopotential calculations. Both carbides are generated from dilute vapours condensed from high temperature, with post-annealing at low temperature for a-SiC:H. A plausible model for the inter-atomic correlations and electronic states in a-SiC:H is suggested. According to this model, the formation of the amorphous network is weakly sensitive to the presence of hydrogen. Hydrogen passivates effectively only the weak bonds of threefold-coordinated atoms. Chemical ordering is very much affected by the cooling rate and the structure of the high-temperature vapour. The as-computed characteristics are in rather good agreement with the results for a-SiC and a-Si:H from ab initio calculations.

  4. 'Big Bang' tomography as a new route to atomic-resolution electron tomography.

    Science.gov (United States)

    Van Dyck, Dirk; Jinschek, Joerg R; Chen, Fu-Rong

    2012-06-13

    Until now it has not been possible to image at atomic resolution using classical electron tomographic methods, except when the target is a perfectly crystalline nano-object imaged along a few zone axes. The main reasons are that mechanical tilting in an electron microscope with sub-ångström precision over a very large angular range is difficult, that many real-life objects such as dielectric layers in microelectronic devices impose geometrical constraints and that many radiation-sensitive objects such as proteins limit the total electron dose. Hence, there is a need for a new tomographic scheme that is able to deduce three-dimensional information from only one or a few projections. Here we present an electron tomographic method that can be used to determine, from only one viewing direction and with sub-ångström precision, both the position of individual atoms in the plane of observation and their vertical position. The concept is based on the fact that an experimentally reconstructed exit wave consists of the superposition of the spherical waves that have been scattered by the individual atoms of the object. Furthermore, the phase of a Fourier component of a spherical wave increases with the distance of propagation at a known 'phase speed'. If we assume that an atom is a point-like object, the relationship between the phase and the phase speed of each Fourier component is linear, and the distance between the atom and the plane of observation can therefore be determined by linear fitting. This picture has similarities with Big Bang cosmology, in which the Universe expands from a point-like origin such that the distance of any galaxy from the origin is linearly proportional to the speed at which it moves away from the origin (Hubble expansion). The proof of concept of the method has been demonstrated experimentally for graphene with a two-layer structure and it will work optimally for similar layered materials, such as boron nitride and molybdenum disulphide.

  5. Signature of f -electron conductance in α -Ce single-atom contacts

    Science.gov (United States)

    Kuntz, Sebastian; Berg, Oliver; Sürgers, Christoph; Löhneysen, Hilbert v.

    2017-08-01

    Cerium is a fascinating element exhibiting, with its different phases, long-range magnetic order and superconductivity in bulk form. The coupling of the 4 f electron to s d conduction electrons and to the lattice is responsible for unique structural and electronic properties like the isostructural first-order solid-solid transition from the cubic γ phase to the cubic α phase, which is accompanied by a huge volume collapse of 14%. We report experiments aiming at disentangling the 4 f contribution to the electric conductance of the different phases. On single-atom Ce contacts we observe a strongly enhanced conductance G . By controlling the content of α -Ce employing different rates of cooling, we find a strong correlation between the fraction of α -Ce and the magnitude of G at the last conductance plateau before the contact breaks. We attribute the enhanced conductance of α -Ce to the additional contribution of the 4 f level.

  6. Atomic configuration and electronic structure of extended defects from the point of view of positron annihilation: a grain boundary example

    Energy Technology Data Exchange (ETDEWEB)

    Sob, M.; Turek, I. [Akademie Ved Ceske Republiky, Brno (Czech Republic). Ustav Fyzikalni Metalurgie; Vitek, V. [Pennsylvania Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering

    1997-10-01

    A quantum-mechanical approach for determining the electronic structure and atomic configuration of extended defects in metals is described and importance of theoretical methods for interpretation of positron annihilation spectroscopy data is stressed. As an example, atomic configuration of the {Sigma} = 5(210)/[001] tilt grain boundary in tungsten is determined and local densities of states at atoms in defect region are discussed. (author). 19 refs, 3 figs.

  7. Forward electron production in heavy ion-atom and ion-solid collisions

    Energy Technology Data Exchange (ETDEWEB)

    Sellin, I.A.

    1984-01-01

    A sharp cusp in the velocity spectrum of electrons, ejected in ion-atom and ion-solid collisions, is observed when the ejected electron velocity vector v/sub e/ matches that of the emergent ion vector v/sub p/ in both speed and direction. In ion-atom collisions, the electrons originate from capture to low-lying, projectile-centered continuum states (ECC) for fast bare or nearly bare projectiles, and from loss to those low-lying continuum states (ELC) when loosely bound projectile electrons are available. Most investigators now agree that ECC cusps are strongly skewed toward lower velocities, and exhibit full widths half maxima roughly proportional to v/sub p/ (neglecting target-shell effects, which are sometimes strong). A close examination of recent ELC data shows that ELC cusps are instead nearly symmetric, with widths nearly independent on v/sub p/ in the velocity range 6 to 18 a.u., a result only recently predicted by theory. Convoy electron cusps produced in heavy ion-solid collisions at MeV/u energies exhibit approximately velocity-independent widths very similar to ELC cusp widths. While the shape of the convoy peaks is approximately independent of projectile Z, velocity, and of target material, it is found that the yields in polycrystalline targets exhibit a strong dependence on projectile Z and velocity. While attempts have been made to link convoy electron production to binary ECC or ELC processes, sometimes at the last layer, or alternatively to a solid-state wake-riding model, our measured dependences of cusp shape and yield on projectile charge state and energy are inconsistent with the predictions of available theories. 10 references, 8 figures, 1 table.

  8. Complete atomic model of the bacterial flagellar filament by electron cryomicroscopy

    Science.gov (United States)

    Yonekura, Koji; Maki-Yonekura, Saori; Namba, Keiichi

    2003-08-01

    The bacterial flagellar filament is a helical propeller for bacterial locomotion. It is a helical assembly of a single protein, flagellin, and its tubular structure is formed by 11 protofilaments in two distinct conformations, L- and R-type, for supercoiling. The X-ray crystal structure of a flagellin fragment lacking about 100 terminal residues revealed the protofilament structure, but the full filament structure is still essential for understanding the mechanism of supercoiling and polymerization. Here we report a complete atomic model of the R-type filament by electron cryomicroscopy. A density map obtained from image data up to 4Å resolution shows the feature of α-helical backbone and some large side chains. The atomic model built on the map reveals intricate molecular packing and an α-helical coiled coil formed by the terminal chains in the inner core of the filament, with its intersubunit hydrophobic interactions having an important role in stabilizing the filament.

  9. DWBA-G calculations of electron impact ionization of noble gas atoms

    Energy Technology Data Exchange (ETDEWEB)

    Kheifets, A S [Research School of Physical Sciences and Engineering, The Australian National University, Canberra ACT 0200 (Australia); Naja, A; Casagrande, E M Staicu; Lahmam-Bennani, A [Universite Paris-Sud 11, Laboratoire des Collisions Atomiques et Moleculaires (LCAM), Bat. 351, 91405 Orsay Cedex (France)], E-mail: A.Kheifets@anu.edu.au

    2008-07-28

    We perform calculations of electron impact ionization of noble gas atoms within the distorted wave Born approximation (DWBA) corrected by the Gamow factor (G) to account for the post-collision interaction. We make an extensive comparison with experimental data on He 1s{sup 2}, Ne 2s{sup 2}, 2p{sup 6} and Ar 3p{sup 6} under kinematics characterized by large energy transfer and close to minimum momentum transfer from the projectile to the target. For all atoms, good agreement between theory and experiment is achieved. In the case of Ar, the disagreement of experimental data with theory reported earlier by Catoire et al (2006 J. Phys. B: At. Mol. Opt. Phys. 39 2827) is reconciled.

  10. Atomic structure of sensitive battery materials and interfaces revealed by cryo-electron microscopy.

    Science.gov (United States)

    Li, Yuzhang; Li, Yanbin; Pei, Allen; Yan, Kai; Sun, Yongming; Wu, Chun-Lan; Joubert, Lydia-Marie; Chin, Richard; Koh, Ai Leen; Yu, Yi; Perrino, John; Butz, Benjamin; Chu, Steven; Cui, Yi

    2017-10-27

    Whereas standard transmission electron microscopy studies are unable to preserve the native state of chemically reactive and beam-sensitive battery materials after operation, such materials remain pristine at cryogenic conditions. It is then possible to atomically resolve individual lithium metal atoms and their interface with the solid electrolyte interphase (SEI). We observe that dendrites in carbonate-based electrolytes grow along the (preferred), , or directions as faceted, single-crystalline nanowires. These growth directions can change at kinks with no observable crystallographic defect. Furthermore, we reveal distinct SEI nanostructures formed in different electrolytes. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  11. Determination of atomic number and composition of human enamel; Determinacao da composicao e numero atomico efetivo do esmalte humano

    Energy Technology Data Exchange (ETDEWEB)

    Nogueira, M.S. [Centro Regional de Ciencias Nucleares (CRCN), Recife, PE (Brazil); Rodas Duran, J.E. [Sao Paulo Univ., Ribeirao Preto, SP (Brazil). Faculdade de Filosofia, Ciencias e Letras. Dept. de Fisica e Matematica

    2001-07-01

    The teeth are organs of complicated structure that consist, partly, of hard tissue containing in its interior the dental pulp, rich in vases and nerves. The main mass of the tooth is constituted by the dentine, which is covered with hard tissues and of epithelial origin called enamel. The dentine of the human teeth used in this work were completely removed and the teeth were cut with a device with a diamond disc. In this work the chemical composition of the human enamel was determined, which showed a high percentage of Ca and P, in agreement with the results found in the literature. The effective atomic number of the material and the half-value layer in the energy range of diagnostic X-ray beams were determined. Teeth could be used to evaluated the public's individual doses as well as for retrospective dosimetry what confirms the importance of their effective atomic number and composition determination. (author)

  12. Effects of the atomic environment on the electron binding energies in samarium

    Energy Technology Data Exchange (ETDEWEB)

    Inoyatov, A.Kh., E-mail: inoyatov@jinr.ru [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Institute of Applied Physics, National University, Tashkent, Republic of Uzbekistan (Uzbekistan); Kovalík, A. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Nuclear Physics Institute of the ASCR, CZ-25068 Řež near Prague (Czech Republic); Filosofov, D.V. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Ryšavý, M.; Vénos, D. [Nuclear Physics Institute of the ASCR, CZ-25068 Řež near Prague (Czech Republic); Yushkevich, Yu.V.; Perevoshchikov, L.L. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Zhdanov, V.S. [Nuclear Physics Institute, Almaty, Republic of Kazakhstan (Kazakhstan)

    2016-02-15

    Highlights: • Eight different matrices (evaporated and implanted at 30 keV) used. • The greatest average difference in the binding energies amounted to 3.1 ± 0.1 eV. • The presence of trivalent and divalent Sm ions found in some implanted samples. • No significant differences in Sm natural atomic level widths were observed. - Abstract: Effects of the atomic environment on the L{sub 1}, L{sub 2}, L{sub 3}, M{sub 1}, M{sub 2}, M{sub 3}, and N{sub 1} electron binding energies in samarium generated in the electron capture decay of radioactive {sup 149}Eu were investigated by means of the internal conversion electron spectroscopy using the conversion electron spectrum of the 22.5 keV M1 + E2 nuclear transition in the daughter {sup 149}Sm. In this investigation, four pairs of {sup 149}Eu sources prepared by vacuum evaporation deposition and by ion implantation at 30 keV with the use of four different source backing materials, namely polycrystalline carbon, aluminium, gadolinium and platinum foils, were employed. The greatest average difference of (3.1 ± 0.1) eV in the L{sub 1}, L{sub 2}, L{sub 3}, and M{sub 1} subshell electron binding energies was observed between the {sup 149}Eu sources prepared by ion implantation into the aluminium and platinum substrates. On the other hand, minimal differences in the electron binding energies were generally found between samarium generated in the evaporated layer and in the bulk for the individual investigated source backings with the exception of the gadolinium foil. A doublet structure of all investigated conversion electron lines with the average values of 8.1 ± 0.2 eV and 1.5 ± 0.1 for the separation energy and the intensity ratio of the low-energy to high-energy components, respectively, was observed for the {sup 149}Eu sources prepared by ion implantation into the aluminium and carbon foils. This structure was presumably caused by the presence of both the trivalent and divalent Sm ions in the sources. No

  13. Nanoscale assembly for molecular electronics and in situ characterization during atomic layer deposition

    Science.gov (United States)

    Na, Jeong-Seok

    The work in this dissertation consists of a two-part study concerning molecular-based electronics and atomic layer deposition (ALD). As conventional "top-down" silicon-based technology approaches its expected physical and technical limits, researchers have paid considerable attention to "bottom-up" approaches including molecular-based electronics that self assembles molecular components and ALD techniques that deposit thin films with atomic layer control. Reliable fabrication of molecular-based devices and a lack of understanding of the conduction mechanisms through individual molecules still remain critical issues in molecular-based electronics. Nanoparticle/molecule(s)/nanoparticle assemblies of "dimers" and "trimers", consisting of two and three nanoparticles bridged by oligomeric ethynylene phenylene molecules (OPEs), respectively, are successfully synthesized by coworkers and applied to contact nanogap electrodes (applied voltage (≥3 VAC). After successful trapping, the sample exposure to air reveals a small rapid decrease in current, followed by a slower exponential increase, and eventual current saturation. This work also reports on the dependence of electron transport on molecular length (2 to 4.7 nm) and structure (linear-type in dimers and Y-type in trimers). The extracted electronic decay constant of ˜0.12 A-1 and effective contact resistance of ˜4 MO indicate a strong electronic coupling between the chain ends, facilitating electron transport over long distances. A three terminal molecular transistor is also demonstrated with trimers trapped across nanogap electrodes. The source-drain current is modulated within a factor of 2 with a gate bias voltage of -2 to +2 V. A subthreshold slope of ˜110 mV/decade is obtained. Finally, we report on both fundamental understanding and application of atomic layer deposition. First, in situ analysis tools such as quartz crystal microbalance and electrical conductance measurements are combined to reveal direct

  14. Probing new spin-independent interactions through precision spectroscopy in atoms with few electrons

    Science.gov (United States)

    Delaunay, Cédric; Frugiuele, Claudia; Fuchs, Elina; Soreq, Yotam

    2017-12-01

    The very high precision of current measurements and theory predictions of spectral lines in few-electron atoms allows us to efficiently probe the existence of exotic forces between electrons, neutrons and protons. We investigate the sensitivity to new spin-independent interactions in transition frequencies (and their isotopic shifts) of hydrogen, helium and some heliumlike ions. We find that present data probe new regions of the force-carrier couplings to electrons and neutrons around the MeV mass range. We also find that, below few keV, the sensitivity to the electron coupling in precision spectroscopy of helium and positronium is comparable to that of the anomalous magnetic moment of the electron. Finally, we interpret our results in the dark-photon model where a new gauge boson is kinetically mixed with the photon. There, we show that helium transitions, combined with the anomalous magnetic moment of the electron, provide the strongest indirect bound from laboratory experiments above 100 keV.

  15. Presolvated Electron Reactions with Methyl Acetoacetate: Electron Localization, Proton-Deuteron Exchange, and H-Atom Abstraction

    Directory of Open Access Journals (Sweden)

    Alex Petrovici

    2014-09-01

    Full Text Available Radiation-produced electrons initiate various reaction processes that are important to radiation damage to biomolecules. In this work, the site of attachment of the prehydrated electrons with methyl acetoacetate (MAA, CH3-CO-CH2-COOCH3 at 77 K and subsequent reactions of the anion radical (CH3-CO•−-CH2-COOCH3 in the 77 to ca. 170 K temperature range have been investigated in homogeneous H2O and D2O aqueous glasses by electron spin resonance (ESR spectroscopy. At 77 K, the prehydrated electron attaches to MAA forming the anion radical in which the electron is delocalized over the two carbonyl groups. This species readily protonates to produce the protonated electron adduct radical CH3-C(•OH-CH2-COOCH3. The ESR spectrum of CH3-C(•OH-CH2-COOCH3 in H2O shows line components due to proton hyperfine couplings of the methyl and methylene groups. Whereas, the ESR spectrum of CH3-C(•OH-CH2-COOCH3 in D2O glass shows only the line components due to proton hyperfine couplings of CH3 group. This is expected since the methylene protons in MAA are readily exchangeable in D2O. On stepwise annealing to higher temperatures (ca. 150 to 170 K, CH3-C(•OH-CH2-COOCH3 undergoes bimolecular H-atom abstraction from MAA to form the more stable radical, CH3-CO-CH•-COOCH3. Theoretical calculations using density functional theory (DFT support the radical assignments.

  16. Differential cross sections for ionization and excitation of laser-aligned atoms by electron impact

    Science.gov (United States)

    Murray, Andrew

    2012-06-01

    Differential cross section measurements will be presented for electron impact ionization and excitation of atoms prepared using high resolution continuous wave laser radiation. In the case of ionization, low energy coplanar asymmetric (e,2e) experiments were performed from laser excited Mg atoms that were aligned using radiation around 285nm. The atoms were subjected to linearly polarized radiation whose polarization vector was varied from in the plane to perpendicular to the scattering plane. Ionization measurements were then conducted from the laser-excited 3P state, and the differential cross section determined. By careful analysis of the laser pumping, these measurements were directly compared to those from the ground state. Such experiments provide valuable information on the ionization of aligned targets. In the second experiment to be described here, a resonant enhancement cavity has been placed around the interaction region and super-elastic scattering measurements have been carried out from laser-excited atoms inside the cavity. This new technique opens up many new targets for study, since the cavity increases the effective intensity of the laser radiation that is exciting the atoms by a factor of up to 50. As such, new ionization and excitation measurements are possible using deep UV radiation where the laser power is only a few mW. Results from calcium will be presented, and progress towards studies from silver, copper and gold will be discussed. We are also advancing this new technique to allow simultaneous excitation from the hyperfine levels of different targets (such as Rb), which will allow the method to be adopted in different fields, such as laser cooling and trapping.

  17. The electronic transport properties of B40fullerenes with chalcogens as anchor atoms.

    Science.gov (United States)

    Kaur, Rupendeep; Kaur, Jupinder

    2017-11-22

    Fullerenes are the most popular molecules to use in applications related to molecular electronics because of their superconductive nature. These molecules show a diverse range of properties, including optical, electronic, and structural characteristics. In this work, we focused on the electronic transport properties of molecular devices consisting of the fullerene B 40 or B 40 with different anchor atoms between two gold electrodes in a two-probe configuration. The elements used as anchor atoms in the B 40 molecules were oxygen, selenium, and sulfur, i.e., chalcogens. The current characteristics of these fullerene-based molecular devices were calculated and analyzed. The analysis highlighted the superior electrical conductivity of the pure B 40 device compared to the devices based on its chalcogen-anchored variants. The conductivities of the molecular devices were ranked as follows: pure B 40  > selenium-anchored > sulfur-anchored > oxygen-anchored B 40 . It was also noted that the devices based on B 40 and its chalcogen-anchored variants gave nonzero conductance values at zero bias. These results pave the way for the application of these molecules in future nanodevices utilizing extremely small bias voltages.

  18. Revealing thermal effects in the electronic transport through irradiated atomic metal point contacts

    Directory of Open Access Journals (Sweden)

    Bastian Kopp

    2012-10-01

    Full Text Available We report on the electronic transport through nanoscopic metallic contacts under the influence of external light fields. Various processes can be of relevance here, whose underlying mechanisms can be studied by comparing different kinds of atomic contacts. For this purpose two kinds of contacts, which were established by electrochemical deposition, forming a gate-controlled quantum switch (GCQS, have been studied. We demonstrate that in these kinds of contacts thermal effects resulting from local heating due to the incident light, namely thermovoltage and the temperature dependences of the electrical resistivity and the electrochemical (Helmholtz double layer are the most prominent effects.

  19. Atomic and electronic structure of mixed and partial dislocations in GaN.

    Science.gov (United States)

    Arslan, Ilke; Bleloch, Andrew; Stach, Eric A; Browning, Nigel D

    2005-01-21

    Here we present a detailed study of mixed dislocations in GaN, in which the complexities of the atomic arrangement in the cores have been imaged directly for the first time using an aberration corrected scanning transmission electron microscope. In addition to being present as a full-core structure, the mixed dislocation is observed to dissociate into partial dislocations separated by a stacking fault only a few unit cells in length. The generation of this stacking fault appears to be impurity driven and its presence is consistent with theoretical predictions for dislocation dissociation in materials with hexagonal crystal symmetry.

  20. Electron modes of plasma generated at tunnel ionization of atoms by a circularly polarized radiation

    Science.gov (United States)

    Vagin, K. Yu.; Uryupin, S. A.

    2017-10-01

    The collective modes of photoionized plasmas are studied using the model description of electron velocity distribution formed at tunnel ionization of atoms by circularly polarized radiation. The dispersion laws of transverse and approximately longitudinal high-frequency waves propagating at an arbitrary angle to the anisotropy axis of photoelectron distribution are obtained. The dispersion law of potential surface waves is derived. It is shown that the frequency of these waves may be greater than plasma frequency. The aperiodic instability of photoionized plasmas is described.

  1. Electron impact ionization of atomic hydrogen from the 1S and 2S states

    Energy Technology Data Exchange (ETDEWEB)

    Bartschat, K.; Bray, I.

    1996-05-01

    We present results from R-Matrix with Pseudo-States (RMPS) and Convergent Close-Coupling (CCC) calculations for electron impact total ionization of the 1S and 2S states of atomic hydrogen in the energy region from threshold to 100 eV. Particular attention is given to the near threshold region. We find the results for energies more than 2 eV above threshold to be in excellent agreement with the available experimental data. (authors). 19 refs., 3 figs.

  2. Two-Dimensional SnO Anodes with a Tunable Number of Atomic Layers for Sodium Ion Batteries

    KAUST Repository

    Zhang, Fan

    2017-01-18

    We have systematically changed the number of atomic layers stacked in 2D SnO nanosheet anodes and studied their sodium ion battery (SIB) performance. The results indicate that as the number of atomic SnO layers in a sheet decreases, both the capacity and cycling stability of the Na ion battery improve. The thinnest SnO nanosheet anodes (two to six SnO monolayers) exhibited the best performance. Specifically, an initial discharge and charge capacity of 1072 and 848 mAh g-1 were observed, respectively, at 0.1 A g-1. In addition, an impressive reversible capacity of 665 mAh g-1 after 100 cycles at 0.1 A g-1 and 452 mAh g-1 after 1000 cycles at a high current density of 1.0 A g-1 was observed, with excellent rate performance. As the average number of atomic layers in the anode sheets increased, the battery performance degraded significantly. For example, for the anode sheets with 10-20 atomic layers, only a reversible capacity of 389 mAh g-1 could be obtained after 100 cycles at 0.1 A g-1. Density functional theory calculations coupled with experimental results were used to elucidate the sodiation mechanism of the SnO nanosheets. This systematic study of monolayer-dependent physical and electrochemical properties of 2D anodes shows a promising pathway to engineering and mitigating volume changes in 2D anode materials for sodium ion batteries. It also demonstrates that ultrathin SnO nanosheets are promising SIB anode materials with high specific capacity, stable cyclability, and excellent rate performance.

  3. Predicting the Electronic Properties of 3D, Million-atom Semiconductor nanostructure Architectures

    Energy Technology Data Exchange (ETDEWEB)

    Jack Dongarra; Stanimire Tomov

    2012-03-15

    This final report describes the work done by Jack Dongarra (University Distinguished Professor) and Stanimire Tomov (Research Scientist) related to the DOE project entitled Predicting the Electronic Properties of 3D, Million-Atom Semiconductor Nanostructure Architectures. In this project we addressed the mathematical methodology required to calculate the electronic and transport properties of large nanostructures with comparable accuracy and reliability to that of current ab initio methods. This capability is critical for further developing the field, yet it is missing in all the existing computational methods. Additionally, quantitative comparisons with experiments are often needed for a qualitative understanding of the physics, and for guiding the design of new nanostructures. We focused on the mathematical challenges of the project, in particular on solvers and preconditioners for large scale eigenvalue problems that occur in the computation of electronic states of large nanosystems. Usually, the states of interest lie in the interior of the spectrum and their computation poses great difficulties for existing algorithms. The electronic properties of a semiconductor nanostructure architecture can be predicted/determined by computing its band structure. Of particular importance are the 'band edge states' (electronic states near the energy gap) which can be computed from a properly defined interior eigenvalue problem. Our primary mathematics and computational challenge here has been to develop an efficient solution methodology for finding these interior states for very large systems. Our work has produced excellent results in terms of developing both new and extending current state-of-the-art techniques.

  4. Imaging many-body Coulomb interactions and ultrafast photoionization and diffraction with cold atom electron and ion sources

    Science.gov (United States)

    Scholten, Robert; Speirs, Rory; Murphy, Dene; Torrance, Joshua; Thompson, Daniel; Sparkes, Benjamin; McCulloch, Andrew

    2017-04-01

    The CAEIS cold-atom electron/ion source, based on photoionisation of laser cooled atoms, provides a powerful tool for investigating fundamental physical processes. The very low temperature of the ions has allowed us to image intra-beam Coulomb effects with unprecedented detail. With ultrafast laser excitation and streak detection we can probe competing ionization processes, particularly via Rydberg states, including sequential excitation, multiphoton excitation, resonance-enhanced multiphoton excitation and two-color multiphoton excitation. Knowledge from these studies has enabled ultrafast single-shot diffractive electron imaging with atomic resolution using a CAEIS.

  5. Electronic structures, magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2

    Science.gov (United States)

    Wu, Maokun; Yao, Xiaolong; Hao, Yuan; Dong, Hong; Cheng, Yahui; Liu, Hui; Lu, Feng; Wang, Weichao; Cho, Kyeongjae; Wang, Wei-Hua

    2018-01-01

    Utilizing first-principles calculations, the electronic structures, magnetic properties and band alignments of monolayer MoS2 doped by 3d transition metal atoms have been investigated. It is found that in V, Cr, Mn, Fe-doped monolayers, the nearest neighboring S atoms (SNN) are antiferromagnetically polarized with the doped atoms. While in Co, Ni, Cu, Zn-doped systems, the SNN are ferromagnetically coupled with the doped atoms. Moreover, the nearest neighboring Mo atoms also demonstrate spin polarization. Compared with pristine monolayer MoS2, little change is found for the band edges' positions in the doped systems. The Fermi level is located in the spin-polarized impurity bands, implying a half-metallic state. These results provide fundamental insights for doped monolayer MoS2 applying in spintronic, optoelectronic and electronic devices.

  6. Atom Resolved Electron Microscpe Images of Polyvinylidene Fluoride Nanofibers for Water Desalination

    Science.gov (United States)

    Liu, Suqi; Reneker, Darrell

    Ultra-thin nanofibers of polyvinylidene fluoride (PVDF), observed with an aberration corrected transmission electron microscope, in a through focus series of 50 images, revealed three-dimensional positions and motions of some molecular segments. The x,y positions of fluorine atoms in the PVDF segments were observed at high resolution as described in (DOI: 10.1039/c5nr01619c). The methods described in (DOI:10.1038/nature11074) were used to measure the positions of fluorine atoms along the observation direction of the microscope. PVDF is widely used to separate salt ions from water in reverse osmosis systems. The observed separation depends on the atomic scale positions and motions of segments of the PVDF molecules. Conformational changes and the associated changes in the directions of the dipole moments of PVDF segments distinguish the diffusion of dipolar water molecules from diffusion of salt ions to accomplish desalination. Authors thank Coalescence Filtration Nanofibers Consortium at The University of Akron for support.

  7. Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.

    Science.gov (United States)

    Yu, Tao; Higashi, Masahiro; Cembran, Alessandro; Gao, Jiali; Truhlar, Donald G

    2013-07-18

    We calculate the free energy profile for the postulated hydride transfer reaction mechanism for the catalysis of lysine demethylation by lysine-specific demethylase LSD1. The potential energy surface is obtained by using combined electrostatically embedded multiconfiguration molecular mechanics (EE-MCMM) and single-configuration molecular mechanics (MM). We employ a constant valence bond coupling term to obtain analytical energies and gradients of the EE-MCMM subsystem, which contains 45 quantum mechanics (QM) atoms and which is parametrized with density functional calculations employing specific reaction parameters obtained by matching high-level wave function calculations. In the MM region, we employ the Amber ff03 and TIP3P force fields. The free energy of activation at 300 K is calculated by molecular dynamics (MD) umbrella sampling on a system with 102,090 atoms as the maximum of the free energy profile along the reaction coordinate as obtained by the weighted histogram analysis method with 17 umbrella sampling windows. This yields a free energy of activation of only 10 kcal/mol, showing that the previously postulated direct hydride transfer reaction mechanism is plausible, although we find that it is better interpreted as a concerted transfer of a hydrogen atom and an electron.

  8. Strain engineering of atomic and electronic structures of few-monolayer-thick GaN

    Science.gov (United States)

    Kolobov, A. V.; Fons, P.; Saito, Y.; Tominaga, J.; Hyot, B.; André, B.

    2017-07-01

    Two-dimensional (2D) semiconductors possess the potential to ultimately minimize the size of devices and concomitantly drastically reduce the corresponding energy consumption. In addition, materials in their atomic-scale limit often possess properties different from their bulk counterparts paving the way to conceptually novel devices. While graphene and 2D transition-metal dichalcogenides remain the most studied materials, significant interest also exists in the fabrication of atomically thin structures from traditionally 3D semiconductors such as GaN. While in the monolayer limit GaN possesses a graphenelike structure and an indirect band gap, it was recently demonstrated that few-layer GaN acquires a Haeckelite structure in the direction of growth with an effectively direct gap. In this work, we demonstrate the possibility of strain engineering of the atomic and electronic structure of few-monolayer-thick GaN structures, which opens new avenues for their practical application in flexible nanoelectronics and nano-optoelectronics. Our simulations further suggest that due to the weak van der Waals-like interaction between a substrate and an overlayer, the use of a MoS2 substrate may be a promising route to fabricate few-monolayer Haeckelite GaN experimentally.

  9. Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

    Energy Technology Data Exchange (ETDEWEB)

    Odlyzko, Michael L.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Himmetoglu, Burak [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 and Materials Department, University of California, Santa Barbara, California 93106 (United States); Cococcioni, Matteo [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 and Theory and Simulations of Materials, National Centre for Computational Design and Discovery of Novel Materials, École polytechnique fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

    2016-07-15

    Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen in crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.

  10. Influences of water molecules on the electronic properties of atomically thin molybdenum disulfide

    Science.gov (United States)

    Zhang, Kang; Wang, Xingli; Sun, Leimeng; Zou, Jianping; Wang, Jingyuan; Liu, Zheng; Chen, Tupei; Tay, Beng Kang; Zhang, Qing

    2017-07-01

    Although it is well known that the performances of two-dimensional transition metal dichalcogenide (2D-TMD) based devices are strongly affected by humidity, the roles of water molecules in the electronic properties of 2D-TMDs are still unclear. In this work, the influence of water molecules on the electrical properties of monolayer molybdenum disulfide (MoS2) is studied systemically using the dielectric force microscopy (DFM) technique. Taking the advantage of the DFM technique and other nondestructive characterization techniques, the electronic properties (surface potential, dielectrics, and carrier mobility) of atomically thin MoS2 exposed to different levels of humidity are investigated. Furthermore, Raman spectroscopy manifested the correlation between the optical phonon and the mobility drop of MoS2 flakes when subjected to humidity variations. Our results provide an in-depth understanding of the mechanism of water molecules interacting with MoS2.

  11. Intra- and intercycle interference of electron emission in laser assisted XUV atomic ionization

    CERN Document Server

    Gramajo, Ana Alicia; Garibotti, Carlos Roberto; Arbó, Diego

    2016-01-01

    We study the ionization of atomic hydrogen in the direction of polarization due to a linearly polarized XUV pulse in the presence a strong field IR. We describe the photoelectron spectra as an interference problem in the time domain. Electron trajectories steming from different optical laser cycles give rise to intercycle interference energy peaks known as sidebands. These sidebands are modulated by a grosser structure coming from the intracycle interference of the two electron trajectories born during the same optical cycle. We make use of a simple semiclassical model which offers the possibility to establish a connection between emission times and the photoelectron kinetic energy. We compare the semiclassical predictions with the continuum-distorted wave strong field approximation and the ab initio solution of the time dependent Schr\\"odinger equation. We analyze such interference pattern as a function of the time delay between the IR and XUV pulse and also as a function of the laser intensity.

  12. Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices

    Science.gov (United States)

    Bean, Jonathan J.; Saito, Mitsuhiro; Fukami, Shunsuke; Sato, Hideo; Ikeda, Shoji; Ohno, Hideo; Ikuhara, Yuichi; McKenna, Keith P.

    2017-04-01

    Polycrystalline metal oxides find diverse applications in areas such as nanoelectronics, photovoltaics and catalysis. Although grain boundary defects are ubiquitous their structure and electronic properties are very poorly understood since it is extremely challenging to probe the structure of buried interfaces directly. In this paper we combine novel plan-view high-resolution transmission electron microscopy and first principles calculations to provide atomic level understanding of the structure and properties of grain boundaries in the barrier layer of a magnetic tunnel junction. We show that the highly [001] textured MgO films contain numerous tilt grain boundaries. First principles calculations reveal how these grain boundaries are associated with locally reduced band gaps (by up to 3 eV). Using a simple model we show how shunting a proportion of the tunnelling current through grain boundaries imposes limits on the maximum magnetoresistance that can be achieved in devices.

  13. Atomic-Scale Topographic and Electronic Structure of Graphene Films on Ultraflat Insulating Materials

    Science.gov (United States)

    Gutierrez, Christopher; Zhao, Liuyan; Ghahari, Fereshte; Dean, Cory; Rim, Kwang; Hone, James; Flynn, George; Kim, Philip; Pasupathy, Abhay

    2011-03-01

    Graphene, a unique two-dimensional material, has attracted much attention for its exotic electronic properties. But owing to its nature as a single monolayer, many of these interesting properties depend heavily on the substrate on which the graphene rests. Scanning tunneling microscope (STM) experiments offer the unique ability to investigate the effect of the substrate on the surface roughness (via topography maps) as well as the local electronic properties (via spectroscopy maps) of graphene. In this talk we will present such experimental results of graphene on atomically flat insulating substrates such as mica and boron nitride, as well as suspended graphene sheets. We will describe experiments performed both on exfoliated graphene flakes as well as large-area graphene films grown by chemical vapor deposition (CVD).

  14. Development of a Magneto-Optical Trap System of Francium Atoms for the Electron Electric-Dipole-Moment Search

    Science.gov (United States)

    Harada, K.; Aoki, T.; Kato, K.; Kawamura, H.; Inoue, T.; Aoki, T.; Uchiyama, A.; Sakamoto, K.; Ito, S.; Itoh, M.; Hayamizu, T.; Hatakeyama, A.; Hatanaka, K.; Wakasa, T.; Sakemi, Y.

    2016-02-01

    The finite value of an electron electric dipole moment (eEDM) provides the direct evidence for the violation of time reversal symmetry. Fr atoms, whose enhancement factor is 895, trapped by laser cooling and trapping techniques are one of the strongest candidates for measuring the eEDM. We are constructing a beamline for measuring the eEDM using laser- cooled Fr atoms at the Cyclotron and Radioisotope Center. We have developed laser light sources including the frequency stabilization system and a magneto-optical trap system for Fr atoms. As the Fr production requires the cyclotron operation, we also use Rb atoms whose chemical properties are similar to those of the Fr atoms. Thus, the Rb beam is utilized for optimizing the operation parameters of the entire apparatus. We have also developed the laser light sources for Rb atoms and observed the beat signal for frequency stabilization of the source using the frequency offset locking method.

  15. CrossRef Large numbers of cold positronium atoms created in laser-selected Rydberg states using resonant charge exchange

    CERN Document Server

    McConnell, R; Kolthammer, WS; Richerme, P; Müllers, A; Walz, J; Grzonka, D; Zielinski, M; Fitzakerley, D; George, MC; Hessels, EA; Storry, CH; Weel, M

    2016-01-01

    Lasers are used to control the production of highly excited positronium atoms (Ps*). The laser light excites Cs atoms to Rydberg states that have a large cross section for resonant charge-exchange collisions with cold trapped positrons. For each trial with 30 million trapped positrons, more than 700 000 of the created Ps* have trajectories near the axis of the apparatus, and are detected using Stark ionization. This number of Ps* is 500 times higher than realized in an earlier proof-of-principle demonstration (2004 Phys. Lett. B 597 257). A second charge exchange of these near-axis Ps* with trapped antiprotons could be used to produce cold antihydrogen, and this antihydrogen production is expected to be increased by a similar factor.

  16. Rapid increase of near atomic resolution virus capsid structures determined by cryo-electron microscopy.

    Science.gov (United States)

    Ho, Phuong T; Reddy, Vijay S

    2017-10-27

    The recent technological advances in electron microscopes, detectors, as well as image processing and reconstruction software have brought single particle cryo-electron microscopy (cryo-EM) into prominence for determining structures of bio-molecules at near atomic resolution. This has been particularly true for virus capsids, ribosomes, and other large assemblies, which have been the ideal specimens for structural studies by cryo-EM approaches. An analysis of time series metadata of virus structures on the methods of structure determination, resolution of the structures, and size of the virus particles revealed a rapid increase in the virus structures determined by cryo-EM at near atomic resolution since 2010. In addition, the data highlight the median resolution (∼3.0 Å) and size (∼310.0 Å in diameter) of the virus particles determined by X-ray crystallography while no such limits exist for cryo-EM structures, which have a median diameter of 508 Å. Notably, cryo-EM virus structures in the last four years have a median resolution of 3.9 Å. Taken together with minimal sample requirements, not needing diffraction quality crystals, and being able to achieve similar resolutions of the crystal structures makes cryo-EM the method of choice for current and future virus capsid structure determinations. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. A methodology for the extraction of quantitative information from electron microscopy images at the atomic level

    Science.gov (United States)

    Galindo, P. L.; Pizarro, J.; Guerrero, E.; Guerrero-Lebrero, M. P.; Scavello, G.; Yáñez, A.; Núñez-Moraleda, B. M.; Maestre, J. M.; Sales, D. L.; Herrera, M.; Molina, S. I.

    2014-06-01

    In this paper we describe a methodology developed at the University of Cadiz (Spain) in the past few years for the extraction of quantitative information from electron microscopy images at the atomic level. This work is based on a coordinated and synergic activity of several research groups that have been working together over the last decade in two different and complementary fields: Materials Science and Computer Science. The aim of our joint research has been to develop innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in the analysis, modelling and simulation of materials at the atomic scale, providing significant advances with respect to existing techniques. The methodology involves several fundamental areas of research including the analysis of high resolution electron microscopy images, materials modelling, image simulation and 3D reconstruction using quantitative information from experimental images. These techniques for the analysis, modelling and simulation allow optimizing the control and functionality of devices developed using materials under study, and have been tested using data obtained from experimental samples.

  18. The reaction dynamics of alkali dimer molecules and electronically excited alkali atoms with simple molecules

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Hongtao [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1995-12-01

    This dissertation presents the results from the crossed molecular beam studies on the dynamics of bimolecular collisions in the gas phase. The primary subjects include the interactions of alkali dimer molecules with simple molecules, and the inelastic scattering of electronically excited alkali atoms with O2. The reaction of the sodium dimers with oxygen molecules is described in Chapter 2. Two reaction pathways were observed for this four-center molecule-molecule reaction, i.e. the formations of NaO2 + Na and NaO + NaO. NaO2 products exhibit a very anisotropic angular distribution, indicating a direct spectator stripping mechanism for this reaction channel. The NaO formation follows the bond breaking of O2, which is likely a result of a charge transfer from Na2 to the excited state orbital of O2-. The scattering of sodium dimers from ammonium and methanol produced novel molecules, NaNH3 and Na(CH3OH), respectively. These experimental observations, as well as the discussions on the reaction dynamics and the chemical bonding within these molecules, will be presented in Chapter 3. The lower limits for the bond dissociation energies of these molecules are also obtained. Finally, Chapter 4 describes the energy transfer between oxygen molecules and electronically excited sodium atoms.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-06-15

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

  20. Inner-shell spectroscopy and exchange interaction of Rydberg electrons bound by singly and doubly charged Kr and Xe atoms in small clusters

    Energy Technology Data Exchange (ETDEWEB)

    Nagasaka, Masanari; Hatsui, Takaki; Setoyama, Hiroyuki; Ruehl, Eckart [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Kosugi, Nobuhiro, E-mail: kosugi@ims.ac.j [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan)

    2011-01-15

    Surface-site resolved Kr 3d{sub 5/2}{sup -1}5p and 3d{sub 5/2}{sup -1}6p and Xe 4d{sub 5/2}{sup -1}6p and 4d{sub 5/2}{sup -1}7p Rydberg excited states in small van der Waals Kr and Xe clusters with a mean size of = 15 are investigated by X-ray absorption spectroscopy. Furthermore, surface-site resolved Kr 4s{sup -2}5p, 4s{sup -2}6p, and 4s{sup -1}4p{sup -1}5p shakeup-like Rydberg states in small Kr clusters are investigated by resonant Auger electron spectroscopy. The exchange interaction of the Rydberg electron with the surrounding atoms and the induced polarization of the surrounding atoms in the singly and doubly ionized atoms are deduced from the experimental spectra to analyze different surface-site contributions in small clusters, assuming that the corner, edge, face, and bulk sites have 3, 5-6, 8, and 12 nearest neighbor atoms. These energies are almost proportional to the number of the nearest neighbor atoms. The present analysis indicates that small Kr and Xe clusters with = 15 have an average or mixture structure between the fcc-like cubic and icosahedron-like spherical structures.

  1. String Electron and Three-ring Quarked Nucleons' Transverse Interlocks Build Atoms, Vindicate Schr"odinger

    Science.gov (United States)

    McLeod, David; McLeod, Roger David

    2008-05-01

    Flatland electron loop strings have transversely vibrating neutrino strings. Traveling waves TWs alternately become upwardly deflecting standing waves SWs along each half-wave segment between non-vibrating node pairs. Descending SWs revert to TWs at flatland, proceeding to the next adjacent nodal pair; folding continues. New SWs descend, then ascend; repetition follows to a three dimensional object. Broken ``linear'' electron string and spring constant compress within stars so linear mass density allows incorporation into stable three-ring proton string, creating neutron of two down quarks, one up. It is unstable; it lacks overpass-underpass interlocks of proton that merged linear charge density of two up quarks and one down quark with the electron, becoming neutral. Any transversely aligned neutron notch pushed into acceptor notch of proton is ionized deuterium; tritium follows. Alpha particle is a stable ``tic-tac-toe'' grid. Atom building proceeds routinely, nucleon attachment follows chemical and physical property requirements. Models require vindication of Schr"odinger's actual, but incomplete, wave model of electron with physical extent over his wave, and question Heisenberg's uncertainty proposal.

  2. Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules

    CERN Document Server

    Gidofalvi, Gergely

    2014-01-01

    Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of the anti-Hermitian contracted Schr{\\"o}dinger equation (ACSE) for the one- and two-electron reduced density matrices (RDMs) to generate an approximate set of natural orbitals for strongly correlated quantum systems. The natural-orbital basis set is truncated to generate a molecule-optimized basis set whose rank matches that of a standard correlation-consistent basis set optimized for the atoms. We show that basis-set truncation by approximate natural orbitals can be viewed as a one-electron unitary transformation of the Hamiltonian operator and suggest an extension of approximate natural-orbital truncations through two-electron unitary transformations of the Hamiltonian operator, such as those employed in the solution of the ACSE. The molecule-optimized basis set from the ACS...

  3. Effect of dangling bonds of ultra-thin silicon film surface on electronic states of internal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, Eiji, E-mail: ejkamiyama@aol.com [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); Sueoka, Koji, E-mail: sueoka@c.oka-pu.ac.jp [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)

    2012-04-15

    We investigate how dangling bonds at the surface of ultra-thin films affect electronic states inside the film by first principles calculation. In the calculation models, dangling bonds at the surface are directly treated, and the impact on the electronic states of the internal atoms was estimated. Models with a H-terminated surface at both sides have no state in the bandgap. Whereas, new states appear at around the midgap by removing terminated H at surfaces of one or both sides. These mid-gap states appear at all layers, the states of which decrease as the layer moves away from the surface with dangling bonds. The sum of local DOS corresponds to the number of dangling bonds of the model. If the activation rate is assumed as 2.0 Multiplication-Sign 10{sup -5}, which is an ordinary value of thermal oxide passivation on Si (1 0 0) surface, volume concentration and surface concentration at the 18th layer from the surface in a 36-layer model are estimated to be 1.2 Multiplication-Sign 10{sup 14} cm{sup -3} and 1.5 Multiplication-Sign 10{sup 9} cm{sup -2}, respectively. These numbers are comparable to the values, especially the dopant volume concentration of Si substrate used in current VLSI technology ({approx}10{sup 15} cm{sup -3}). Therefore, the midgap states inside ultra-thin films may degrade performance of the FinFETs.

  4. Bibliography of electron and photon cross sections with atoms and molecules published in the 20th century. Argon

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, Makoto [Gaseous Electronics Institute, Nagoya, Aichi (Japan)

    2003-01-01

    A bibliography of original and review reports of experiments or theories of electron and photon cross sections and also electron swarm data are presented for atomic or molecular species with specified targets. These works covered 17 atoms and 51 molecules. The present bibliography is only for argon (Ar). About 1,960 papers were compiled. A comprehensive author index is included. The bibliography covers the period 1921 through 2000 for Ar. Finally, author's recommended Ar electron collision cross section set is given in numerical tables. (author)

  5. Bibliography of electron and photon cross sections with atoms and molecules published in the 20th century. Sulphur hexafluoride

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, Makoto [Gaseous Electronics Institute, Nagoya, Aichi (Japan)

    2003-05-01

    A bibliography of original and review reports of experiments or theories of electron and photon cross sections and also electron swarm data are presented for atomic or molecular species with specified targets. These works covered 17 atoms and 51 molecules. The present bibliography is only for sulphur hexafluoride (SF{sub 6}). About 920 papers were compiled. A comprehensive author index is included. The bibliography covers the period 1934 through 2000 for SF{sub 6}. Finally, author's comments for SF{sub 6} electron collision cross section are given. (author)

  6. Bibliography of electron and photon cross sections with atoms and molecules published in the 20th century. Carbon dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, Makoto [Gaseous Electronics Institute, Nagoya, Aichi (Japan)

    2003-04-01

    A bibliography of original and review reports of experiments or theories of electron and photon cross sections and also electron swarm data are presented for atomic or molecular species with specified targets. These works covered 17 atoms and 51 molecules. The present bibliography is only for carbon dioxide (CO{sub 2}). About 1,240 papers were compiled. A comprehensive author index is included. The bibliography covers the period 1901 through 2000 for CO{sub 2}. Finally, author's comments for CO{sub 2} electron collision cross sections are given. (author)

  7. Ultrafast Processes in Atoms and Molecules: Integrated treatment of electronic and nuclear motion in ultrashort XUV pulses

    Energy Technology Data Exchange (ETDEWEB)

    McCurdy, C. William [Univ. of California, Davis, CA (United States). Dept. of

    2017-12-14

    This project made use of Multiconfiguration Time-Dependent Hartree-Fock method developed earlier in the McCurdy group in a series of novel applications of the method to ultrafast spectroscopic processes. MCTDHF treats the dynamics of a molecule or atom under the influence of an external field in manner that has all electrons active. That property distinguishes this method from the more popular (and much less computationally demanding) approaches for treating the electron dynamics of atoms and molecules in fields, such as the time-dependent “Configuration Interaction Singles” approximation or approaches that limit the treatment to either one or two-electron models.

  8. Electron-atom collision studies using optically state selected beams. Progress report, May 15, 1987--May 14, 1988

    Energy Technology Data Exchange (ETDEWEB)

    Celotta, R.J.; Kelley, M.H.

    1988-11-15

    This report discusses progress made during the current contract period on the authors research program to study collisions between spin-polarized electrons and optically prepared atoms. The objective of this work is to stimulate a deeper theoretical understanding of the electron-atom interaction by providing more complete experimental measurements on colliding systems. By preparing the internal states of the collision partners before scattering, they are able to extract substantially more information about the scattering process than is available from more conventional measurements of differential cross sections. The authors are principally interested in observing the role played by spin in low energy electron-atom collisions. The additional information provided by these spin-dependent measurements can greatly enhance understanding of both exchange and the spin-orbit interaction in the scattering process. They have made substantial progress in the past three years in their measurements both of elastic and superelastic scattering of spin-polarized electrons from optically pumped sodium.

  9. Atomic and electronic structure of silicon nanocrystals embedded in a silica matrix

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Ngoc Bich; Dufour, Christian [Centre de Recherche sur les Ions, les Materiaux et la Photonique, 6 boulevard Marechal Juin, 14050 Caen Cedex (France); Petit, Sebastien [Laboratoire de Cristallographie et Sciences des Materiaux, 6 boulevard Marechal Juin, 14050 Caen Cedex (France)

    2008-11-12

    The atomic structures and the optical and electronic properties of silicon nanocrystals (nc-Si) in a {beta} cristobalite matrix are studied using DFT calculations provided by the AIMPRO code. Five atomic models are considered (two nanocrystal diameters of 5.6 and 11 A with and without interface defects). After total relaxation, the mean Si-Si distances in nc-Si are found to be 6% higher than those in perfect bulk silicon. The optical and electronic properties are influenced by many parameters, among which are the nanograin density and size. The quantum confinement effect is demonstrated by the increase of energy gap when decreasing nanograin size. The energy gap of nc-Si is adjusted by using B3LYP functional calculations; the energy gap of 5.6 A nc-Si is found to be equal to 3.4 eV while that of 11 A nc-Si is equal to 3.1 eV. In the band structure, the levels due to nc-Si appear in the forbidden band of SiO{sub 2}. The electronic density of these levels is presented in 3D. A redshift is observed in the optical absorption spectrum as the nc-Si size increases, and the absorbance of nc-Si/SiO{sub 2} is proportional to the nanograin density. The system is more stable as the distance between nanograins increases. We have also studied two kinds of nc-Si/SiO{sub 2} interface defects (Si-O-Si and Si = O bonds). It is found that the Si-O-Si bridge bond leads to the most stable configuration. The presence of Si = O double bonds reduces the nc-Si energy gap and leads to a redshift in the absorption spectrum. The Si-O-Si bonds produce the inverse effect, i.e. an energy gap increase associated with a blueshift in the absorption spectrum.

  10. Surface modes of ultra-cold atomic clouds with very large number of vortices

    CERN Document Server

    Cazalilla, M A

    2003-01-01

    We study the surface modes of some of the vortex liquids recently found by means of exact diagonalizations in systems of rapidly rotating bosons. In contrast to the surface modes of Bose condensates, we find that the surface waves have a frequency linear in the excitation angular momentum, h-bar l > 0. Furthermore, in analogy with the edge waves of electronic quantum Hall states, these excitations are chiral, that is, they can be excited only for values of l that increase the total angular momentum of the vortex liquid. However, differently from the quantum Hall phenomena for electrons, we also find other excitations that are approximately degenerate in the laboratory frame with the surface modes, and which decrease the total angular momentum by l quanta. The surface modes of the Laughlin, as well as other scalar and vector boson states are analyzed, and their observable properties characterized. We argue that measurement of the response of a vortex liquid to a weak time-dependent potential that imparts angul...

  11. Albedo factors of some elements in the atomic number range 26≤Z≤79 for 59.54keV.

    Science.gov (United States)

    Yılmaz, Demet; Uzunoğlu, Zeynep; Demir, Celalettin

    2017-04-01

    In this study, we aimed to determine the albedo factors for Fe, Co, Ni, Cu, Zr, Mo, Ag, Dy, Yb, and Au. Albedo factors were investigated experimentally for 59.54keV photon energy by using an HPGe detector with a resolution of 182eV at 5.9keV. Albedo number (AN), albedo energy (AE), and albedo dose (AD) were plotted as a function of atomic number of the target. It was observed that albedo factors decreased with increasing atomic number. In addition, there was a good third-order polynomial relationship between the albedo factors and atomic number. Copyright © 2017. Published by Elsevier Ltd.

  12. Near-coincident K-line and K-edge energies as ionization diagnostics for some high atomic number plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, N. R. [Ecopulse, Inc., P.O. Box 528, Springfield, Virginia 22150 (United States); Weber, B. V.; Phipps, D. G.; Schumer, J. W. [Naval Research Laboratory, Washington, DC 20375 (United States); Seely, J. F. [Artep, Inc., 2922 Excelsior Springs Court, Ellicott City, Maryland 21042 (United States); Carroll, J. J. [Army Research Laboratory, Adelphi, Maryland 20873 (United States); Vanhoy, J. R. [United States Naval Academy, Annapolis, Maryland 21402 (United States); Slabkowska, K.; Polasik, M. [Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87-100 Torun (Poland)

    2012-10-15

    For some high atomic number atoms, the energy of the K-edge is tens of eVs higher than the K-line energy of another atom, so that a few eV increase in the line's energy results in a decreasing transmission of the x-ray through a filter of the matching material. The transmission of cold iridium's Asymptotically-Equal-To 63.287 keV K{alpha}{sub 2} line through a lutetium filter is 7% lower when emitted by ionized iridium, consistent with an energy increase of {Delta}{epsilon} Asymptotically-Equal-To 10{+-}1 eV associated with the ionization. Likewise, the transmission of the K{beta}{sub 1} line of ytterbium through a near-coincident K-edge filter changes depending on plasma parameters that should affect the ionization. Systematic exploration of filter-line pairs like these could become a unique tool for diagnostics of suitable high energy density plasmas.

  13. Atomic Number Dependence of Hadron Production at Large Transverse Momentum in 300 GeV Proton--Nucleus Collisions

    Science.gov (United States)

    Cronin, J. W.; Frisch, H. J.; Shochet, M. J.; Boymond, J. P.; Mermod, R.; Piroue, P. A.; Sumner, R. L.

    1974-07-15

    In an experiment at the Fermi National Accelerator Laboratory we have compared the production of large transverse momentum hadrons from targets of W, Ti, and Be bombarded by 300 GeV protons. The hadron yields were measured at 90 degrees in the proton-nucleon c.m. system with a magnetic spectrometer equipped with 2 Cerenkov counters and a hadron calorimeter. The production cross-sections have a dependence on the atomic number A that grows with P{sub 1}, eventually leveling off proportional to A{sup 1.1}.

  14. Mechanical properties of cancer cells depend on number of passages: Atomic force microscopy indentation study

    Science.gov (United States)

    Dokukin, Maxim E.; Guz, Natalia V.; Sokolov, Igor

    2017-08-01

    Here we investigate one of the key questions in cell biology, if the properties of cell lines depend on the number of passages in-vitro. It is generally assumed that the change of cell properties (phenotypic drift) is insignificant when the number of passages is low (microscopy (AFM). Using this method, we tested the change of the cell properties of human cancer breast epithelial cell line, MCF-7 (ATCC® HTB-22™), within the passages between 2 and 10. In contrast to the previous expectations, we observed a substantial transient change of the elastic modulus of the cell body during the first four passages (up to 4 times). The changes in the parameters of the pericellular coat were less dramatic (up to 2 times) but still statistically significant.

  15. Deriving effective atomic numbers from DECT based on a parameterization of the ratio of high and low linear attenuation coefficients.

    Science.gov (United States)

    Landry, Guillaume; Seco, Joao; Gaudreault, Mathieu; Verhaegen, Frank

    2013-10-07

    Dual energy computed tomography (DECT) can provide simultaneous estimation of relative electron density ρe and effective atomic number Zeff. The ability to obtain these quantities (ρe, Zeff) has been shown to benefit selected radiotherapy applications where tissue characterization is required. The conventional analysis method (spectral method) relies on knowledge of the CT scanner photon spectra which may be difficult to obtain accurately. Furthermore an approximate empirical attenuation correction of the photon spectrum through the patient is necessary. We present an alternative approach based on a parameterization of the measured ratio of low and high kVp linear attenuation coefficients for deriving Zeff which does not require the estimation of the CT scanner spectra. In a first approach, the tissue substitute method (TSM), the Rutherford parameterization of the linear attenuation coefficients was employed to derive a relation between Zeff and the ratio of the linear attenuation coefficients measured at the low and high kVp of the CT scanner. A phantom containing 16 tissue mimicking inserts was scanned with a dual source DECT scanner at 80 and 140 kVp. The data from the 16 inserts phantom was used to obtain model parameters for the relation between Zeff and [Formula: see text]. The accuracy of the method was evaluated with a second phantom containing 4 tissue mimicking inserts. The TSM was compared to a more complex approach, the reference tissue method (RTM), which requires the derivation of stoichiometric fit parameters. These were derived from the 16 inserts phantom scans and used to calculate CT numbers at 80 and 140 kVp for a set of tabulated reference human tissues. Model parameters for the parameterization of [Formula: see text] were estimated for this reference tissue dataset and compared to the results of the TSM. Residuals on Zeff for the reference tissue dataset for both TSM and RTM were compared to those obtained from the spectral method. The

  16. Electron energy loss spectroscopy for quantitative analysis of the local atomic structure of superthin oxide films on the surface of 3d-metals

    Energy Technology Data Exchange (ETDEWEB)

    Guy, D., E-mail: ftiran@mail.r [Physical-Technical Institute, UB RAS, Kirov St., Bld.132, 426000 Izhevsk (Russian Federation); Bakieva, O. [Physical-Technical Institute, UB RAS, Kirov St., Bld.132, 426000 Izhevsk (Russian Federation); Grebennikov, V. [Institute of Metal Physics, UB RAS, GSP-170, S. Kovalevskaya St., Bld. 18, 620219 Ekaterinburg (Russian Federation); Surnin, D. [Physical-Technical Institute, UB RAS, Kirov St., Bld.132, 426000 Izhevsk (Russian Federation); Ruts, Y. [Physical-Technical Institute, UB RAS, Kirov St., Bld.132, 426000 Izhevsk (Russian Federation); Institute of Metal Physics, UB RAS, GSP-170, S. Kovalevskaya St., Bld. 18, 620219 Ekaterinburg (Russian Federation)

    2010-12-15

    In this paper we present a theoretical description of the extended energy loss fine structure (EELFS) formation, and derive simple analytical formulas for the EELFS spectra calculation. Methods of calculating the amplitude and intensity of electron transitions of different multipolarity on excitation of an atomic core level by an electron impact are proposed, and the corresponding test calculations are carried out. The M{sub 2,3} EELFS spectra of pure 3d-metals (Fe, Ni, Cu) and stoichiometric oxide films (Fe{sub 2}O{sub 3}, NiO and CuO), as well as the K EELFS spectra of oxygen, obtained with a JEOL JAMP-10 Scanning Auger microprobe are presented. A technique of extracting the normalized oscillating parts from experimental EELFS data, based on the use of the calculated electron transition intensities is suggested. The atomic pair correlation functions of the investigated objects are obtained from the experimental EELFS data with allowance for multipolarity of the processes of excitation of the atomic core level by electron impact. The experimental results agree well with the known crystallographic data (partial interatomic distances, coordination numbers and Debye-Waller factors).

  17. First-principles calculations of atomic and electronic properties of ZnO nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Xu, H.; Fan, W.; Fang, D. [Nano-organic Photoelectronic Laboratory, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing (China); Graduate University of Chinese Academy of Sciences, Beijing (China); Rosa, A.L.; Frauenheim, T. [BCCMS, University of Bremen (Germany); Zhang, R.Q. [Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China)

    2010-10-15

    We employ density-functional theory within the generalized-gradient approximation to investigate the formation energies and atomic and electronic structure of ZnO nanowires and nanotubes (NTs). We find that relaxations on the facets of the bare wires are very similar to those in nonpolar (10 anti 10) surfaces and play an important role in stabilizing the nanowires. All bare wires are found to be semiconducting, with band gaps larger than that in bulk ZnO. We further investigated hydrogen and water adsorption on ZnO nanowires. We find that the electronic structure of ZnO nanowires can be tuned by hydrogen adsorption and that adsorption of water leads to dissociation of a half-monolayer. Next, the stability of ZnO NTs has been investigated. We show that multiwall NTs are more stable than single-walled tubes. Finally, point defects in ZnO NTs have been investigated using spin-polarized calculations. All calculations were shown to introduce defect levels in the band gap, thus changing the electronic structure of the NTs drastically. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  18. Electron-beam-induced carbon contamination on silicon: characterization using Raman spectroscopy and atomic force microscopy.

    Science.gov (United States)

    Lau, Deborah; Hughes, Anthony E; Muster, Tim H; Davis, Timothy J; Glenn, A Matthew

    2010-02-01

    Electron-beam-induced carbon film deposition has long been recognized as a side effect of scanning electron microscopy. To characterize the nature of this type of contamination, silicon wafers were subjected to prolonged exposure to 15 kV electron beam energy with a probe current of 300 pA. Using Raman spectroscopy, the deposited coating was identified as an amorphous carbon film with an estimated crystallite size of 125 A. Using atomic force microscopy, the cross-sectional profile of the coating was found to be raised and textured, indicative of the beam raster pattern. A map of the Raman intensity across the coating showed increased intensity along the edges and at the corner of the film. The intensity profile was in excess of that which could be explained by thickness alone. The enhancement was found to correspond with a modeled local field enhancement induced by the coating boundary and showed that the deposited carbon coating generated a localized disturbance in the opto-electrical properties of the substrate, which is compared and contrasted with Raman edge enhancement that is produced by surface structure in silicon.

  19. Electron impact excitation cross sections and rates from the ground state of atomic calcium

    CERN Document Server

    Samson, A M

    2001-01-01

    New R-matrix calculations are presented for electron excitation of atomic calcium. The target state expansion includes 22 states: 4s sup 2 sup 1 S; 4snl sup 1 sup , sup 3 L, where nl is 3d, 4p, 5s, 5p, 4d and 4f; 3d4p sup 1 sup , sup 3 P,D,F; and 4p sup 2 sup 3 P, sup 1 D, sup 1 S terms. The calculation is in LS coupling, and configuration interaction involving 3p subshell correlation is included. Electron impact excitation cross sections from the 4s sup 2 ground state to the next 10 states are tabulated for low energies, and thermally averaged effective collision strengths are tabulated over a range of electron temperatures from 1000 to 10,000 K. Comparisons are made with previous cross sections calculations for the 4s sup 2 -4s4p sup 3 P deg. transition; excellent agreement is found with experimentally derived rates for 4s sup 2 -4s4p sup 1 P deg

  20. Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms.

    Science.gov (United States)

    Piriz, Sebastián; Fernández-Werner, Luciana; Pardo, Helena; Jasen, Paula; Faccio, Ricardo; Mombrú, Álvaro W

    2017-08-16

    In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl- and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E 2D , which seems to be higher than those of graphene and H-doped ZGNRs. This is a consequence of the electronic structure of the system, particularly originating from strong interactions between the dopant atoms localized at the edges. The interaction between dopant atoms located at the edges is higher for Cl and lower for F and O atoms. This is the origin of the observed trend, in which E > E > E for all the analyzed ZGNRs.

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

    Science.gov (United States)

    Hartmann, S. R.; Happer, W.

    1974-01-01

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

  2. Spin-orbit coupled two-electron Fermi gases of ytterbium atoms

    CERN Document Server

    Song, Bo; Zhang, Shanchao; Zou, Yueyang; Haciyev, Elnur; Huang, Wei; Liu, Xiong-Jun; Jo, Gyu-Boong

    2016-01-01

    We demonstrate the spin-orbit coupling (SOC) in a two-electron Fermi gas of $^{173}$Yb atoms by coupling two hyperfine ground states via the two-photon Raman transition. Due to the SU($N$) symmetry of the $^1$S$_0$ ground-state manifold which is insensitive to external magnetic field, an optical AC Stark effect is applied to split the ground spin states and separate an effective spin-1/2 subspace out from other hyperfine levels for the realization of SOC. With a momentum-dependent spin-orbit gap being suddenly opened by switching on the Raman transition, the dephasing of spin dynamics is observed, as a consequence of the momentum-dependent Rabi oscillations. Moreover, the momentum asymmetry of the spin-orbit coupled Fermi gas is also examined after projection onto the bare spin state and the corresponding momentum distribution is measured for different two-photon detuning. The realization of SOC for Yb fermions may open a new avenue to the study of novel spin-orbit physics with alkaline-earth-like atoms.

  3. OPTIMIZATION AND CHARACTERIZATION OF ELECTRON BEAM RESIST USING ATOMIC FORCE MICROSCOPY

    Directory of Open Access Journals (Sweden)

    - Sutikno

    2012-01-01

    Full Text Available Resis negatif ma-N 2403 dan 495 K PMMA memiliki resolusi yang baik untuk aplikasi litografi berkas elektron (EBL. Ketebalanresist optimal memainkan peran penting dalam paparan berkas elektron. Oleh karena itu, dalam penelitian ini, ketebalan darikedua resist yang dioptimalkan menggunakan spincoater dalam jangkauan laju spin 1000-6000 rpm. Semakin laju spin meningkat,ketebalan resist menurun juga. Morfologi permukaan resist dikarakterisasi dengan mikroskop gaya atom. Butir butir resist nampakpanjang. Dalam analisis AFM, permukaan profil resist negatif ma-N 2403 dan 495 K PMMA nampak seperti kerucut. Negative resist ma-N 2403 and 495 K PMMA have good resolution for electron beam lithography (EBL application. The optimumresist thickness plays significant role in e-beam exposure. Therefore, in this research, thicknesses of both resists were optimizedusing spincoater within spin speeds of 1000-6000 rpm. As spin speed increased, resist thickness decreased as well. Morphology ofresist surfaces were characterized using atomic force microscopy (AFM. Grains of resist show long grains. In AFM analyses,surface profiles of negative resist ma-N 2403 and 495 K PMMA show cone peaks.Keywords: e-beam resist; spincoater; e-beam lithography

  4. Near-atomic resolution using electron cryomicroscopy and single-particle reconstruction.

    Science.gov (United States)

    Zhang, Xing; Settembre, Ethan; Xu, Chen; Dormitzer, Philip R; Bellamy, Richard; Harrison, Stephen C; Grigorieff, Nikolaus

    2008-02-12

    Electron cryomicroscopy (cryo-EM) yields images of macromolecular assemblies and their components, from which 3D structures can be determined, by using an image processing method commonly known as "single-particle reconstruction." During the past two decades, this technique has become an important tool for 3D structure determination, but it generally has not been possible to determine atomic models. In principle, individual molecular images contain high-resolution information contaminated by a much higher level of noise. In practice, it has been unclear whether current averaging methods are adequate to extract this information from the background. We present here a reconstruction, obtained by using recently developed image processing methods, of the rotavirus inner capsid particle ("double-layer particle" or DLP) at a resolution suitable for interpretation by an atomic model. The result establishes single-particle reconstruction as a high-resolution technique. We show by direct comparison that the cryo-EM reconstruction of viral protein 6 (VP6) of the rotavirus DLP is similar in clarity to a 3.8-A resolution map obtained from x-ray crystallography. At this resolution, most of the amino acid side chains produce recognizable density. The icosahedral symmetry of the particle was an important factor in achieving this resolution in the cryo-EM analysis, but as the size of recordable datasets increases, single-particle reconstruction also is likely to yield structures at comparable resolution from samples of much lower symmetry. This potential has broad implications for structural cell biology.

  5. Atomically-thick two-dimensional crystals: electronic structure regulation and energy device construction.

    Science.gov (United States)

    Sun, Yongfu; Gao, Shan; Xie, Yi

    2014-01-21

    Atomically-thick two-dimensional crystals can provide promising opportunities to satisfy people's requirement of next-generation flexible and transparent nanodevices. However, the characterization of these low-dimensional structures and the understanding of their clear structure-property relationship encounter many great difficulties, owing to the lack of long-range order in the third dimensionality. In this review, we survey the recent progress in fine structure characterization by X-ray absorption fine structure spectroscopy and also overview electronic structure modulation by density-functional calculations in the ultrathin two-dimensional crystals. In addition, we highlight their structure-property relationship, transparent and flexible device construction as well as wide applications in photoelectrochemical water splitting, photodetectors, thermoelectric conversion, touchless moisture sensing, supercapacitors and lithium ion batteries. Finally, we outline the major challenges and opportunities that face the atomically-thick two-dimensional crystals. It is anticipated that the present review will deepen people's understanding of this field and hence contribute to guide the future design of high-efficiency energy-related devices.

  6. Atomic configuration of hydrogenated and clean tantalum(111) surfaces: Bond relaxation, energy entrapment and electron polarization

    Science.gov (United States)

    Bo, Maolin; Li, Lei; Guo, Yongling; Yao, Chuang; Peng, Cheng; Sun, Chang Q.

    2018-01-01

    By studying the tantalum (Ta)(111) surface with X-ray photoemission spectroscopy and density functional theory, we determined binding energy values for the clean Ta(111) (+3.068 eV) and hydrogenated Ta(111) (+3.421 eV) surfaces with an isolated atom level of 18.977 eV. Using the bond-band barrier and zone-selective electron spectroscopy correlation, we investigated the mechanism of hydrogenation adsorption on the Ta(111) surface. We found the local densities of states of the first layer of Ta atoms in the reconstructed structure, which formed on the adsorbent hydrogen of the surface chemical bond contracts and dipole polarization. Moreover, we showed that on the Ta(111) surface, the hydrogen-induced surface core level shifts are dominated by quantum entrapment and are proportional to the calculated hybridized orbitals of the valence band. The latter is therefore correlated to the local surface chemical reactivity and is useful for other adsorbate systems on transition metals.

  7. Graphene on Ni(111): Electronic Corrugation and Dynamics from Helium Atom Scattering.

    Science.gov (United States)

    Tamtögl, Anton; Bahn, Emanuel; Zhu, Jianding; Fouquet, Peter; Ellis, John; Allison, William

    2015-11-19

    Using helium atom scattering, we have studied the structure and dynamics of a graphene layer prepared in situ on a Ni(111) surface. Graphene/Ni(111) exhibits a helium reflectivity of ∼20% for a thermal helium atom beam and a particularly small surface electron density corrugation ((0.06 ± 0.02) Å peak to peak height). The Debye-Waller attenuation of the elastic diffraction peaks of graphene/Ni(111) and Ni(111) was measured at surface temperatures between 150 and 740 K. A surface Debye temperature of θD = (784 ± 14) K is determined for the graphene/Ni(111) system and θD = (388 ± 7) K for Ni(111), suggesting that the interlayer interaction between graphene and the Ni substrate is intermediary between those for strongly interacting systems like graphene/Ru(0001) and weakly interacting systems like graphene/Pt(111). In addition we present measurements of low frequency surface phonon modes on graphene/Ni(111) where the phonon modes of the Ni(111) substrate can be clearly observed. The similarity of these findings with the graphene/Ru(0001) system indicates that the bonding of graphene to a metal substrate alters the dynamic properties of the graphene surface strongly and is responsible for the high helium reflectivity of these systems.

  8. Toward atomic resolution diffractive imaging of isolated molecules with x-ray free-electron lasers

    DEFF Research Database (Denmark)

    Stern, Stephan; Holmegaard, Lotte; Filsinger, Frank

    2014-01-01

    We give a detailed account of the theoretical analysis and the experimental results of an x-ray-diffraction experiment on quantum-state selected and strongly laser-aligned gas-phase ensembles of the prototypical large asymmetric rotor molecule 2,5-diiodobenzonitrile, performed at the Linac Cohere...... Light Source [Phys. Rev. Lett. 112, 083002 (2014)]. This experiment is the first step toward coherent diffractive imaging of structures and structural dynamics of isolated molecules at atomic resolution, i. e., picometers and femtoseconds, using x-ray free-electron lasers.......We give a detailed account of the theoretical analysis and the experimental results of an x-ray-diffraction experiment on quantum-state selected and strongly laser-aligned gas-phase ensembles of the prototypical large asymmetric rotor molecule 2,5-diiodobenzonitrile, performed at the Linac Coherent...

  9. Coordinate space translation technique for simulation of electronic process in the ion-atom collision.

    Science.gov (United States)

    Wang, Feng; Hong, Xuhai; Wang, Jian; Kim, Kwang S

    2011-04-21

    Recently we developed a theoretical model of ion-atom collisions, which was made on the basis of a time-dependent density functional theory description of the electron dynamics and a classical treatment of the heavy particle motion. Taking advantage of the real-space grid method, we introduce a "coordinate space translation" technique to allow one to focus on a certain space of interest such as the region around the projectile or the target. Benchmark calculations are given for collisions between proton and oxygen over a wide range of impact energy. To extract the probability of charge transfer, the formulation of Lüdde and Dreizler [J. Phys. B 16, 3973 (1983)] has been generalized to ensemble-averaging application in the particular case of O((3)P). Charge transfer total cross sections are calculated, showing fairly good agreements between experimental data and present theoretical results.

  10. Use of atomic force microscopy and transmission electron microscopy for correlative studies of bacterial capsules.

    Science.gov (United States)

    Stukalov, Oleg; Korenevsky, Anton; Beveridge, Terry J; Dutcher, John R

    2008-09-01

    Bacteria can possess an outermost assembly of polysaccharide molecules, a capsule, which is attached to their cell wall. We have used two complementary, high-resolution microscopy techniques, atomic force microscopy (AFM) and transmission electron microscopy (TEM), to study bacterial capsules of four different gram-negative bacterial strains: Escherichia coli K30, Pseudomonas aeruginosa FRD1, Shewanella oneidensis MR-4, and Geobacter sulfurreducens PCA. TEM analysis of bacterial cells using different preparative techniques (whole-cell mounts, conventional embeddings, and freeze-substitution) revealed capsules for some but not all of the strains. In contrast, the use of AFM allowed the unambiguous identification of the presence of capsules on all strains used in the present study, including those that were shown by TEM to be not encapsulated. In addition, the use of AFM phase imaging allowed the visualization of the bacterial cell within the capsule, with a depth sensitivity that decreased with increasing tapping frequency.

  11. Comment II on ``Topological angular momentum in electron exchange excitation of a single atom''

    Science.gov (United States)

    Bartschat, Klaus; Zatsarinny, Oleg

    2013-01-01

    A recent article by Williams [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.022701 85, 022701 (2012)] highlights a discrepancy between experiment and theory for the linear light polarization P2 measured after impact excitation of zinc atoms by a spin-polarized electron beam. The claim is made that current collision theories must be modified by including a geometric (Berry) phase in the calculations in order to reproduce the experimental data for Zn and similar data from the Münster group for Hg. We show that the e-Hg data can be qualitatively reproduced by our fully relativistic B-spline R-matrix approach without any further modification.

  12. Tunable atomic force microscopy bias lithography on electron beam induced carbonaceous platforms

    Directory of Open Access Journals (Sweden)

    Narendra Kurra

    2013-09-01

    Full Text Available Tunable local electrochemical and physical modifications on the carbonaceous platforms are achieved using Atomic force microscope (AFM bias lithography. These carbonaceous platforms are produced on Si substrate by the technique called electron beam induced carbonaceous deposition (EBICD. EBICD is composed of functionalized carbon species, confirmed through X-ray photoelectron spectroscopy (XPS analysis. AFM bias lithography in tapping mode with a positive tip bias resulted in the nucleation of attoliter water on the EBICD surface under moderate humidity conditions (45%. While the lithography in the contact mode with a negative tip bias caused the electrochemical modifications such as anodic oxidation and etching of the EBICD under moderate (45% and higher (60% humidity conditions respectively. Finally, reversible charge patterns are created on these EBICD surfaces under low (30% humidity conditions and investigated by means of electrostatic force microscopy (EFM.

  13. Analytical formulae for total cross sections for electron scattering by atoms (N, O, F, Ne, P, S, Cl, Ar, As, Se, Br, Kr) between 0.5-10 keV

    Energy Technology Data Exchange (ETDEWEB)

    Williart, A. [Univ. Nacional de Educacion a Distancia, Madrid (Spain). Dept. de Fisica de los Materiales; Garcia, G. [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Madrid (Spain)

    2001-10-01

    Analytical formulae for total cross sections for electron scattering by atoms which are close to the noble gases (Ne, Ar and Kr), for electron energies ranging from 0.5 to 10 keV, have been obtained in this study. We have shown, previously, that molecular total cross sections, at these energies, depend on target polarizability and the number of target electrons. A similar behaviour has been supposed for total cross sections of some atoms (N, O, F, P, S, Cl, As, Se and Br). The obtained expression depends on atomic parameters and it is based in some correlation derived from noble gases. The applicability of the formula has been checked by comparison with available data for atomic oxygen. (orig.)

  14. Effects of doping of calcium atom(s) on structural, electronic and optical properties of binary strontium chalcogenides - A theoretical investigation using DFT based FP-LAPW methodology

    Science.gov (United States)

    Bhattacharjee, Rahul; Chattopadhyaya, Surya

    2017-09-01

    The effects of doping of Ca atom(s) on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds have been investigated theoretically using DFT based FP-LAPW approach by modeling the rock-salt (B1) ternary alloys CaxSr1-xS, CaxSr1-xSe and CaxSr1-xTe at some specific concentrations 0 ≤ x ≤ 1 and studying their aforesaid properties. The exchange-correlation potentials for their structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme. In addition, we have computed the electronic and optical properties with the traditional BLYP and PBE-GGA schemes for comparison. The atomic and orbital origin of different electronic states in the band structure of each of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

  15. Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom

    DEFF Research Database (Denmark)

    Simmermacher, Mats; Henriksen, Niels Engholm; Møller, Klaus Braagaard

    2017-01-01

    description of time-resolved X-ray scattering by non-stationary electronic wave packets in atomic systems. A consistent application of the Waller-Hartree approximation is discussed and different contributions to the total differential scattering signal are identified and interpreted. Moreover......, it is demonstrated how the scattering signal of wave packets in the hydrogen atom can be expressed analytically. This permits simulations without numerical integration and establishes a benchmark for both efficiency and accuracy. Based on that, scattering patterns of an exemplary wave packet in the hydrogen atom...

  16. Substrate Dependent Ad-Atom Migration on Graphene and the Impact on Electron-Beam Sculpting Functional Nanopores.

    Science.gov (United States)

    Freedman, Kevin J; Goyal, Gaurav; Ahn, Chi Won; Kim, Min Jun

    2017-05-10

    The use of atomically thin graphene for molecular sensing has attracted tremendous attention over the years and, in some instances, could displace the use of classical thin films. For nanopore sensing, graphene must be suspended over an aperture so that a single pore can be formed in the free-standing region. Nanopores are typically drilled using an electron beam (e-beam) which is tightly focused until a desired pore size is obtained. E-beam sculpting of graphene however is not just dependent on the ability to displace atoms but also the ability to hinder the migration of ad-atoms on the surface of graphene. Using relatively lower e-beam fluxes from a thermionic electron source, the C-atom knockout rate seems to be comparable to the rate of carbon ad-atom attraction and accumulation at the e-beam/graphene interface (i.e., R knockout ≈ R accumulation ). Working at this unique regime has allowed the study of carbon ad-atom migration as well as the influence of various substrate materials on e-beam sculpting of graphene. We also show that this information was pivotal to fabricating functional graphene nanopores for studying DNA with increased spatial resolution which is attributed to atomically thin membranes.

  17. Effects of autoionization in electron loss from heliumlike highly charged ions in fast collisions with atomic particles

    Science.gov (United States)

    Lyashchenko, K. N.; Andreev, O. Yu.; Voitkiv, A. B.

    2017-11-01

    We study theoretically single-electron loss from the ground state of a heliumlike highly charged ion in fast collisions with an atomic particle (a nucleus or an atom), focusing on electron emission energies where the so-called excitation-autoionization channel of electron loss becomes of importance. The presence of this channel leads to the appearance of sharp structures in the energy distribution of the emitted electrons and may also noticeably influence the angular distributions of the emission in the vicinity of autoionization resonances. We performed calculations for electron loss from Ca18 +(1 s2) and Zn28 +(1 s2) in 100 MeV/u collisions with neon. It is shown that two qualitatively different subchannels (which involve either one or two interactions between the electrons of the ion and the incident atomic particle) substantially contribute to excitation-autoionization and take active part in the interference with the direct channel of electron loss; however, they practically do not interfere with each other. Our consideration also shows that the account of QED corrections is important for an accurate description of electron loss even from relatively light heliumlike HCIs.

  18. Atomic layer deposition on polymer fibers and fabrics for multifunctional and electronic textiles

    Energy Technology Data Exchange (ETDEWEB)

    Brozena, Alexandra H.; Oldham, Christopher J.; Parsons, Gregory N., E-mail: gnp@ncsu.edu [Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905 (United States)

    2016-01-15

    Textile materials, including woven cotton, polymer knit fabrics, and synthetic nonwoven fiber mats, are being explored as low-cost, flexible, and light-weight platforms for wearable electronic sensing, communication, energy generation, and storage. The natural porosity and high surface area in textiles is also useful for new applications in environmental protection, chemical decontamination, pharmaceutical and chemical manufacturing, catalytic support, tissue regeneration, and others. These applications raise opportunities for new chemistries, chemical processes, biological coupling, and nanodevice systems that can readily combine with textile manufacturing to create new “multifunctional” fabrics. Atomic layer deposition (ALD) has a unique ability to form highly uniform and conformal thin films at low processing temperature on nonuniform high aspect ratio surfaces. Recent research shows how ALD can coat, modify, and otherwise improve polymer fibers and textiles by incorporating new materials for viable electronic and other multifunctional capabilities. This article provides a current overview of the understanding of ALD coating and modification of textiles, including current capabilities and outstanding problems, with the goal of providing a starting point for further research and advances in this field. After a brief introduction to textile materials and current textile treatment methods, the authors discuss unique properties of ALD-coated textiles, followed by a review of recent electronic and multifunctional textiles that use ALD coatings either as direct functional components or as critical nucleation layers for active materials integration. The article concludes with possible future directions for ALD on textiles, including the challenges in materials, manufacturing, and manufacturing integration that must be overcome for ALD to reach its full potential in electronic and other emerging multifunctional textile systems.

  19. Atomic and electronic structure of a copper/graphene interface as prepared and 1.5 years after

    Science.gov (United States)

    Boukhvalov, D. W.; Bazylewski, P. F.; Kukharenko, A. I.; Zhidkov, I. S.; Ponosov, Yu. S.; Kurmaev, E. Z.; Cholakh, S. O.; Lee, Y. H.; Chang, G. S.

    2017-12-01

    We report the results of X-ray spectroscopy and Raman measurements of as-prepared graphene on a high quality copper surface and the same materials after 1.5 years under different conditions (ambient and low humidity). The obtained results were compared with density functional theory calculations of the formation energies and electronic structures of various structural defects in graphene/Cu interfaces. For evaluation of the stability of the carbon cover, we propose a two-step model. The first step is oxidation of the graphene, and the second is perforation of graphene with the removal of carbon atoms as part of the carbon dioxide molecule. Results of the modeling and experimental measurements provide evidence that graphene grown on high-quality copper substrate becomes robust and stable in time (1.5 years). However, the stability of this interface depends on the quality of the graphene and the number of native defects in the graphene and substrate. The effect of the presence of a metallic substrate with defects on the stability and electronic structure of graphene is also discussed

  20. Ab initio calculations on structural and electronic transport properties of six-atom GaN clusters

    Science.gov (United States)

    Song, Jinfeng; Long, Xiaojiang; Hao, Yanjun; Zhu, Jun; Guo, Yundong

    2017-11-01

    The structural and electronic transport properties of GaxNy (x + y = 6) clusters are investigated in the framework of density functional theory (DFT). To get their most stable structures, a strategy of particle swarm optimization (PSO) algorithm is adopted. It is found that the most stable cluster’s binding energy and HOMO-LUMO gap energy decrease with Ga atom’s number in cluster increasing. The electronic transport properties of the clusters connected with two Al(100) electrodes are obtained by a method of combining nonequilibrium Green’s function (NEGF) with DFT. Equilibrium conductance of all six-atom GaN cluster is low (less than 0.65 G0), and Ga2N4 has the highest one (0.635 G0). Significant negative differential resistance (NDR) phenomenon is observed in configurations with cluster Ga2N4, Ga3N3 and Ga5N1, and these three clusters have almost the same current value in voltage region from 0.8 V to 1.3 V.

  1. Dislocation imaging for orthopyroxene using an atom-resolved scanning transmission electron microscopy.

    Science.gov (United States)

    Kumamoto, Akihito; Kogure, Toshihiro; Raimbourg, Hugues; Ikuhara, Yuichi

    2014-11-01

    Dislocations, one-dimensional lattice defects, appear as a microscopic phenomenon while they are formed in silicate minerals by macroscopic dynamics of the earth crust such as shear stress. To understand ductile deformation mechanisms of silicates, atomic structures of the dislocations have been examined using transmission electron microscopy (TEM). Among them, it has been proposed that {100} primary slip system of orthopyroxene (Opx) is dissociated into partial dislocations, and a stacking fault with the clinopyroxene (Cpx) structure is formed between the dislocations. This model, however, has not been determined completely due to the complex structures of silicates. Scanning transmission electron microscopy (STEM) has a potential to determine the structure of dislocations with single-atomic column sensitivity, particularly by using high-angle annular dark field (HAADF) and annular bright field (ABF) imaging with a probing aberration corrector.[1] Furthermore, successive analyses from light microscopy to atom-resolved STEM have been achieved by focused ion beam (FIB) sampling techniques.[2] In this study, we examined dislocation arrays at a low-angle grain boundary of ∼1° rotation about the b-axis in natural deformed Opx using a simultaneous acquisition of HAADF/ABF (JEM-ARM200F, JEOL) equipped with 100 mm2 silicon drift detector (SDD) for energy dispersive X-ray spectroscopy (EDS). Figure 1 shows averaged STEM images viewed along the b- axis of Opx extracted from repeating units. HAADF provides the cation-site arrangement, and ABF distinguishes the difference of slightly rotated SiO4 tetrahedron around the a- axis. This is useful to distinguish the change of stacking sequence between the partial dislocations. Two types of stacking faults with Cpx and protopyroxene (Ppx) structures were identified between three partial dislocations. Furthermore, Ca accumulation in M2 (Fe) site around the stacking faults was detected by STEM-EDS. Interestingly, Ca is

  2. Operando X-ray spectroscopic observations of modulations of local atomic and electronic structures of color switching smart film.

    Science.gov (United States)

    Lu, Ying-Rui; Wu, Tzung-Zing; Chang, Han-Wei; Chen, Jeng-Lung; Chen, Chi-Liang; Wei, Da-Hau; Chen, Jin-Ming; Chou, Wu-Ching; Dong, Chung-Li

    2017-06-07

    Smart windows, which change color in response to external stimuli, are extensively studied owing to their potential technological applications in sensors and their ability to reduce the energy consumed by buildings. Most related studies focus on the optical properties of smart color switching films that can control the transmission of light and that of heat independently. This study examines the vanadium pentoxide thin film as a model system of a color switchable window. A gasochromic thin film of V2O5 is fabricated using sol-gel spin coating. In operando soft X-ray absorption spectroscopy (XAS) at the V L-edge is used to determine the evolutions of the electronic and atomic structures of V2O5 thin film under gasochromic color switching. Analysis of the V K-edge with respect to crystalline structural symmetry and valence requires many reference samples, whereas the V L-edge, which involves V 3d orbitals of various symmetries, can provide information about the atomic/electronic structures without many reference samples. A new gas reaction in situ cell was developed to collect the total-electron-yield XAS. The total-electron-yield signal can provide more accurate information about atomic and electronic structures than can the fluorescence-yield signal, which typically exerts a saturation effect. Analytical results reveal that the gasochromic reaction changes the charge state and causes a local atomic structural deformation of the film. The suggestion has been made that in the reaction, the central vanadium atom within the octahedron moves closer to the basal plane such that the apical V-O bond becomes more symmetrical than the film before gasochromic coloration. Unlike the cell that is used for hard XAS, and for which only cation sites can be studied, this in situ gas cell enables the real-time studies of atomic/electronic structures at gas-solid interfaces from viewpoints of both cation and anion sites.

  3. Synthesis and electron microscopy characterization of bimetallic nanoparticles and atomically controlled Au nanoclusters

    Science.gov (United States)

    Bhattarai, Nabraj

    The properties of metal nanoparticles are controlled by their composition, shape, size and crystalline structure. Nanoparticles and nanoclusters with controlled shape and size were synthesized and investigated using atomic resolution images from aberration corrected scanning/transmission electron microscopy (STEM) and mass spectrometry (MS). Gold-palladium (Au-Pd) core-shell nanocube and triangular nanoparticles were prepared by a seed-mediated growth process and the growth mechanism was studied by varying the volume of Pd precursors added to the Au seed solution. The atomic resolution STEM images revealed that the nanocube is formed from a single-crystal Au seed with rapid growth along directions while the triangular nanoparticles were obtained with growth preferentially along directions rather than direction. The strain generated by the lattice mismatch between fcc-Au and fcc-Pd, is released by Shockley partial dislocations (SPD), combined with stacking faults (SF) that appear at the final (outer) Pd layer. Then, as the shell grows the SPDs and SFs appear at the interface and combine with misfit dislocations, which finally diffuse to the free surfaces due to the alloying of Au into the Pd shell. In related work, magneto-plasmonic gold-cobalt (Au-Co) nanoparticles of diameter 4-nm were generated by a phase-transfer process and investigated by STEM, where the Z-contrast imaging and energy dispersive x-ray spectroscopy (EDS) showed inhomogeneous alloying between Au and Co at the nanoscale. The observed ferromagnetic behavior carries significance in biomedical applications. In addition, selected metallic (Au144(SR)60) and bimetallic (CuAu144) nanoclusters were obtained with thiolate-ligand protection and characterized using optical, MS, and STEM techniques. The optical spectrum and MS results established the monodispersity and purity of the nanoclusters. Another important aspect is that the emergence of broad strong plasmonic band centered near 520 nm (2.3-eV), by

  4. Will Allis Prize for the Study of Ionized Gases Lecture: Electron and Photon Collisions with Atoms and Molecules

    Science.gov (United States)

    Burke, Philip G.

    2012-06-01

    After a brief historical introduction this talk will review the broad range of collision processes involving electron and photon collisions with atoms and molecules that are now being considered. Their application in the analysis of astronomical spectra, atmospheric observations and laboratory plasmas will be considered. The talk will review the R-matrix computational method which has been widely used by international collaborations and by other scientists in the field to obtain accurate scattering amplitudes and cross sections of importance in these applications. Results of some recent calculations of electron and photon collisions with atoms and molecules will be presented. In conclusion some challenges for future research will be briefly discussed.

  5. Demonstration of correlative atomic force and transmission electron microscopy using actin cytoskeleton.

    Science.gov (United States)

    Yamada, Yutaro; Konno, Hiroki; Shimabukuro, Katsuya

    2017-01-01

    In this study, we present a new technique called correlative atomic force and transmission electron microscopy (correlative AFM/TEM) in which a targeted region of a sample can be observed under AFM and TEM. The ultimate goal of developing this new technique is to provide a technical platform to expand the fields of AFM application to complex biological systems such as cell extracts. Recent advances in the time resolution of AFM have enabled detailed observation of the dynamic nature of biomolecules. However, specifying molecular species, by AFM alone, remains a challenge. Here, we demonstrate correlative AFM/TEM, using actin filaments as a test sample, and further show that immuno-electron microscopy (immuno-EM), to specify molecules, can be integrated into this technique. Therefore, it is now possible to specify molecules, captured under AFM, by subsequent observation using immuno-EM. In conclusion, correlative AFM/TEM can be a versatile method to investigate complex biological systems at the molecular level.

  6. Universal scaling relations for the energies of many-electron Hooke atoms

    Science.gov (United States)

    Odriazola, A.; Solanpää, J.; Kylänpää, I.; González, A.; Räsänen, E.

    2017-04-01

    A three-dimensional harmonic oscillator consisting of N ≥2 Coulomb-interacting charged particles, often called a (many-electron) Hooke atom, is a popular model in computational physics for, e.g., semiconductor quantum dots and ultracold ions. Starting from Thomas-Fermi theory, we show that the ground-state energy of such a system satisfies a nontrivial relation: Eg s=ω N4 /3fg s(β N1 /2) , where ω is the oscillator strength, β is the ratio between Coulomb and oscillator characteristic energies, and fg s is a universal function. We perform extensive numerical calculations to verify the applicability of the relation. In addition, we show that the chemical potentials and addition energies also satisfy approximate scaling relations. In all cases, analytic expressions for the universal functions are provided. The results have predictive power in estimating the key ground-state properties of the system in the large-N limit, and can be used in the development of approximative methods in electronic structure theory.

  7. Atomic and electronic structure transformations of silver nanoparticles under rapid cooling conditions.

    Science.gov (United States)

    Lobato, I; Rojas, J; Landauro, C V; Torres, J

    2009-02-04

    The structural evolution and dynamics of silver nanodrops Ag(2869) (4.4 nm in diameter) under rapid cooling conditions have been studied by means of molecular dynamics simulations and electronic density of state calculations. The interaction of silver atoms is modelled by a tight-binding semiempirical interatomic potential proposed by Cleri and Rosato. The pair correlation functions and the pair analysis technique are used to reveal the structural transition in the process of solidification. It is shown that Ag nanoparticles evolve into different nanostructures under different cooling processes. At a cooling rate of 1.5625 × 10(13) K s(-1) the nanoparticles preserve an amorphous-like structure containing a large amount of 1551 and 1541 pairs which correspond to icosahedral symmetry. For a lower cooling rate (1.5625 × 10(12) K s(-1)), the nanoparticles transform into a crystal-like structure consisting mainly of 1421 and 1422 pairs which correspond to the face centred cubic and hexagonal close packed structures, respectively. The variations of the electronic density of states for the differently cooled nanoparticles are small, but in correspondence with the structural changes.

  8. Electronic excitation and deexcitation of atoms and molecules in nonequilibrium plasmas; Hiheiko plasma chu no denshi reiki ryushi hanno katei

    Energy Technology Data Exchange (ETDEWEB)

    Shimamori, H. [Fukui University of Technology, Fukui (Japan)

    1997-05-20

    Regarding excitation and deexcitation due to collision of electrons and deexcitation due to collision of baryons in nonequilibrium plasma, explanation is made about the general characteristics of the elementary processes involving their formation and disappearance and about the prediction of their sectional areas and velocity constants. As for the process of the formation of excited atoms and molecules by collision of electrons, it may be divided into the direct excitation in the ground state, excitation and light emission toward the resonance state, reexcitation and transformation of excited particles, recombination of electrons and positive atomic ions, and dissociation and recombination of electrons and positive molecular ions. As for the process of the disappearance of excited particles, there exist various courses it may follow, and it is quite complicated because it is dependent on the types of particles involved and the conditions the process proceeds under. Although the skeleton has been built of the theory of derivation of the sectional area of excitation due to collision of electrons and atoms/molecules, yet it is accurate enough only when applied to simple atomic/molecular systems, is far from satisfying in general, and is to be augmented by data from future experiments. 22 refs., 3 figs., 1 tab.

  9. Identifying site-dependent effects of an extra Co atom on electronic states of single Co-phthalocyanine molecule

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jingcheng; Wang, Yu [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Li, Bin, E-mail: libin@mail.ustc.edu.cn, E-mail: bwang@ustc.edu.cn; Zhao, Aidi; Wang, Bing, E-mail: libin@mail.ustc.edu.cn, E-mail: bwang@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2015-07-21

    We investigate the modification of electronic properties of single cobalt phthalocyanine (CoPc) molecule by an extra Co atom co-adsorbed on Au (111) surface using scanning tunneling microscopy (STM), joint with density functional theory (DFT) calculations. By manipulating CoPc molecules using the STM tip to contact individually adsorbed Co atom, two types of relatively stable complexes can be formed, denoted as CoPc-Co(I) and CoPc-Co(II). In CoPc-Co(I), the Co atom is at an intramolecular site close to aza-N atom of CoPc, which induces significant modifications of the electronic states of CoPc, such as energy shifts and splitting of nonlocal molecular orbitals. However, in CoPc-Co(II) where the Co atom is underneath a benzene lobe of CoPc, it only slightly modifies the electronic states of CoPc, and mainly local characteristics of specific molecular orbitals are affected, even though CoPc-Co(II) is more stable than CoPc-Co(I). Our DFT calculations give consistent results with the experiments, and related analyses based on the molecular orbital theory reveal mechanism behind the experimental observations.

  10. Elemental mapping in achromatic atomic-resolution energy-filtered transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Forbes, B.D. [School of Physics, University of Melbourne, Parkville, VIC 3010 (Australia); Houben, L. [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Gruenberg Institute, Forschungszentrum Jülich, D-52425 Jülich (Germany); Mayer, J. [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Gruenberg Institute, Forschungszentrum Jülich, D-52425 Jülich (Germany); Central Facility for Electron Microscopy, RWTH Aachen University, D-52074 Aachen (Germany); Dunin-Borkowski, R.E. [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Gruenberg Institute, Forschungszentrum Jülich, D-52425 Jülich (Germany); Allen, L.J., E-mail: lja@unimelb.edu.au [School of Physics, University of Melbourne, Parkville, VIC 3010 (Australia)

    2014-12-15

    We present atomic-resolution energy-filtered transmission electron microscopy (EFTEM) images obtained with the chromatic-aberration-corrected FEI Titan PICO at the Ernst-Ruska Centre, Jülich, Germany. We find qualitative agreement between experiment and simulation for the background-subtracted EFTEM images of the Ti–L{sub 2,3} and O–K edges for a specimen of SrTiO{sub 3} oriented down the [110] zone axis. The simulations utilize the transition potential formulation for inelastic scattering, which permits a detailed investigation of contributions to the EFTEM image. We find that energy-filtered images of the Ti–L{sub 2,3} and O–K edges are lattice images and that the background-subtracted core-loss maps may not be directly interpretable as elemental maps. Simulations show that this is a result of preservation of elastic contrast, whereby the qualitative details of the image are determined primarily by elastic, coherent scattering. We show that this effect places a constraint on the range of specimen thicknesses which could theoretically yield directly useful elemental maps. In general, interpretation of EFTEM images is ideally accompanied by detailed simulations. - Highlights: • Achromatic atomic-resolution EFTEM images were obtained for STO 〈110〉. • Simulations were in qualitative agreement with Ti–L{sub 2,3} and O–K edge maps. • The experimental EFTEM maps are not directly interpretable as elemental maps. • Image intensities are strongly determined by preservation of elastic contrast. • Interpretation of EFTEM images is ideally accompanied by detailed simulations.

  11. Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

    Science.gov (United States)

    Aray, Yosslen

    2017-11-01

    The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules. At 10% tensile strain, this monolayer become metallic. It was found that for less than 6.5% of applied stress, the same atomic structure of the equilibrium geometry (0% strain) is maintained; while over 6.5% strain induces a transformation to a structure where the sulfur atoms placed on the top and bottom layer form S2 groups. The localized electron detector function shows the presence of zones of highly electron delocalization extending throughout the Mo central layer. For less than 10% tensile strain, these zones comprise the BCPs and the remainder CPs in separates regions of the space; while for the structures beyond 10% strain, all the critical points are involved in a region of highly delocalized electrons that extends throughout the material. This dissimilar electron localization pattern is like to that previously reported for semiconductors such as Ge bulk and metallic systems such as transition metals bulk.

  12. Atomic force microscopy and scanning electron microscopy analysis of daily disposable limbal ring contact lenses.

    Science.gov (United States)

    Lorenz, Kathrine Osborn; Kakkassery, Joseph; Boree, Danielle; Pinto, David

    2014-09-01

    Limbal ring (also known as 'circle') contact lenses are becoming increasingly popular, especially in Asian markets because of their eye-enhancing effects. The pigment particles that give the eye-enhancing effects of these lenses can be found on the front or back surface of the contact lens or 'enclosed' within the lens matrix. The purpose of this research was to evaluate the pigment location and surface roughness of seven types of 'circle' contact lenses. Scanning electron microscopic (SEM) analysis was performed using a variable pressure Hitachi S3400N instrument to discern the placement of lens pigments. Atomic force microscopy (Dimension Icon AFM from Bruker Nano) was used to determine the surface roughness of the pigmented regions of the contact lenses. Atomic force microscopic analysis was performed in fluid phase under contact mode using a Sharp Nitride Lever probe (SNL-10) with a spring constant of 0.06 N/m. Root mean square (RMS) roughness values were analysed using a generalised linear mixed model with a log-normal distribution. Least square means and their corresponding 95% confidence intervals were estimated for each brand, location and pigment combination. SEM cross-sectional images at 500× and 2,000× magnification showed pigment on the surface of six of the seven lens types tested. The mean depth of pigment for 1-DAY ACUVUE DEFINE (1DAD) lenses was 8.1 μm below the surface of the lens, while the remaining lens types tested had pigment particles on the front or back surface. Results of the atomic force microscopic analysis indicated that 1DAD lenses had significantly lower root mean square roughness values in the pigmented area of the lens than the other lens types tested. SEM and AFM analysis revealed pigment on the surface of the lens for all types tested with the exception of 1DAD. Further research is required to determine if the difference in pigment location influences on-eye performance. © 2014 The Authors. Clinical and Experimental

  13. Detection of atomic and molecular mega-electron-volt projectiles using an x-ray charged coupled device camera

    Energy Technology Data Exchange (ETDEWEB)

    Chabot, M.; Martinet, G.; Bouneau, S.; Genolini, B.; Grave, X.; Nguyen, K.; Le Gailliard, C.; Rosier, P. [Institut de Physique Nucleaire d' Orsay, IN2P3-CNRS, Universite Paris Sud, 91406 Orsay cedex (France); Beroff, K.; Pino, T.; Feraud, G.; Friha, H. [Institut des Sciences Moleculaires d' Orsay, INP-CNRS, Universite Paris Sud, 91406 Orsay cedex (France); Villier, B. [Hamamatsu Photonics (France)

    2011-10-15

    We show that an x-ray charge coupled device (CCD) may be used as a particle detector for atomic and molecular mega-electron-volt (MeV) projectiles of around a few hundred keV per atomic mass unit. For atomic species, spectroscopic properties in kinetic energy measurements (i.e., linearity and energy resolution) are found to be close to those currently obtained with implanted or surface barrier silicon particle detectors. For molecular species, in order to increase the maximum kinetic energy detection limit, we propose to put a thin foil in front of the CCD. This foil breaks up the molecules into atoms and spreads the charges over many CCD pixels and therefore avoiding saturation effects. This opens new perspectives in high velocity molecular dissociation studies with accelerator facilities.

  14. Self-alignment of Co adatoms on in atomic wires by quasi-one-dimensional electron-gas-meditated interactions.

    Science.gov (United States)

    Liu, Canhua; Uchihashi, Takashi; Nakayama, Tomonobu

    2008-10-03

    Low-density Co atoms are found to self-align on the Si(111)-(4 x 1)-In surface in the direction of In atomic wires at incommensurate adsorption sites. Indirect interaction between a pair of Co adatoms is investigated through a site distribution function of adatoms determined with scanning tunneling microscopy. In the direction of self-alignment, the potential of the mean force between two Co adatoms is long-range and oscillatory with multiple frequencies, which correlate strongly to the electronic scattering vectors of the surface-state bands at the Fermi level. We thus attribute the Co-Co interaction to that mediated by a quasi-one-dimensional electron gas confined within the In atomic wires.

  15. Antiproton–to–electron mass ratio determined by two-photon laser spectroscopy of antiprotonic helium atoms

    Directory of Open Access Journals (Sweden)

    Sótér A.

    2014-03-01

    Full Text Available The ASACUSA collaboration of CERN has recently carried out two-photon laser spectroscopy of antiprotonic helium atoms. Three transition frequencies were determined with fractional precisions of 2.3–5 parts in 109. By comparing the results with three-body QED calculations, the antiproton-to-electron mass ratio was determined as 1836.1526736(23.

  16. ANISOTROPY EFFECTS IN SINGLE-ELECTRON TRANSFER BETWEEN LASER-EXCITED ATOMS AND HIGHLY-CHARGED IONS

    NARCIS (Netherlands)

    Recent collision experiments are reviewed in which one-electron transfer between laser excited target atoms and (highly charged) keV-ions has been studied. Especially results showing a dependence of the charge exchange on the initial target orbital alignment are discussed. The question to what

  17. Optimal experimental design for the detection of light atoms from high-resolution scanning transmission electron microscopy images

    NARCIS (Netherlands)

    Gonnissen, J.; De Backer, A.; Den Dekker, A.J.; Martinez, G.T.; Rosenauer, A.; Sijbers, J.; Van Aert, S.

    2014-01-01

    We report an innovative method to explore the optimal experimental settings to detect light atoms from scanning transmission electron microscopy (STEM) images. Since light elements play a key role in many technologically important materials, such as lithium-battery devices or hydrogen storage

  18. Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

    DEFF Research Database (Denmark)

    Calle-Vallejo, Federico; Inoglu, Nilay G.; Su, Hai-Yan

    2013-01-01

    The trends in adsorption energies of the intermediates of the oxygen reduction and evolution reactions on transition metals and their oxides are smoothly captured by the number of outer electrons. This unique descriptor permits the construction of predictive adsorption-energy grids and explains t...

  19. Investigation of the Mechanism of Electron Capture and Electron Transfer Dissociation of Peptides with a Covalently Attached Free Radical Hydrogen Atom Scavenger.

    Science.gov (United States)

    Sohn, Chang Ho; Yin, Sheng; Peng, Ivory; Loo, Joseph A; Beauchamp, J L

    2015-11-15

    The mechanisms of electron capture and electron transfer dissociation (ECD and ETD) are investigated by covalently attaching a free-radical hydrogen atom scavenger to a peptide. The 2,2,6,6-tetramethylpiperidin-l-oxyl (TEMPO) radical was chosen as the scavenger due to its high hydrogen atom affinity (ca. 280 kJ/mol) and low electron affinity (ca. 0.45 ev), and was derivatized to the model peptide, FQX TEMPO EEQQQTEDELQDK. The X TEMPO residue represents a cysteinyl residue derivatized with an acetamido-TEMPO group. The acetamide group without TEMPO was also examined as a control. The gas phase proton affinity (882 kJ/mol) of TEMPO is similar to backbone amide carbonyls (889 kJ/mol), minimizing perturbation to internal solvation and sites of protonation of the derivatized peptides. Collision induced dissociation (CID) of the TEMPO tagged peptide dication generated stable odd-electron b and y type ions without indication of any TEMPO radical induced fragmentation initiated by hydrogen abstraction. The type and abundance of fragment ions observed in the CID spectra of the TEMPO and acetamide tagged peptides are very similar. However, ECD of the TEMPO labeled peptide dication yielded no backbone cleavage. We propose that a labile hydrogen atom in the charge reduced radical ions is scavenged by the TEMPO radical moiety, resulting in inhibition of N-C α backbone cleavage processes. Supplemental activation after electron attachment (ETcaD) and CID of the charge-reduced precursor ion generated by electron transfer of the TEMPO tagged peptide dication produced a series of b + H (b H ) and y + H (y H ) ions along with some c ions having suppressed intensities, consistent with stable O-H bond formation at the TEMPO group. In summary, the results indicate that ECD and ETD backbone cleavage processes are inhibited by scavenging of a labile hydrogen atom by the localized TEMPO radical moiety. This observation supports the conjecture that ECD and ETD processes involve long

  20. Atomic and electronic structure of amorphous Al-Zr alloy films

    Energy Technology Data Exchange (ETDEWEB)

    Vegelius, J; Korelis, P T; Hjoervarsson, B; Butorin, S M [Department of Physics and Materials Science, Uppsala University, Box 530, S-751 21 Uppsala (Sweden); Soroka, I L, E-mail: johan.vegelius@physics.uu.se [Nuclear Chemistry, KTH Chemical Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm (Sweden)

    2011-07-06

    Amorphous Al{sub 73}Zr{sub 27} alloy film, grown and then subjected to heat treatments at 400 and 700 {sup 0}C, was studied using a combination of x-ray diffraction and soft x-ray spectroscopic techniques. The Al L{sub 2,3} and Al K x-ray absorption spectroscopy (XAS) and Al L{sub 2,3} x-ray emission spectroscopy (XES) used allowed probing the unoccupied and occupied Al 3s, d states and unoccupied Al 3p states in the sample studied. An irreversible transition from amorphous alloy to a mixture of polycrystalline alloy and amorphous alloy, and then to an amorphous oxide phase was observed. After the annealing at 400 {sup 0}C the Al L{sub 2,3} spectra obtained by XAS could be explained as sums of spectra from amorphous Al{sub 73}Zr{sub 27} alloy and (poly)crystalline Al. This indicates that the sample consists of a mixture of Al-rich crystalline and Zr-enhanced amorphous alloys, as compared to the stoichiometry of the as-deposited Al{sub 73}Zr{sub 27} sample, and that the electronic wavefunctions in the crystalline and amorphous regions can be considered to be confined within the respective regions. The relative amounts of Al atoms were found to be around 1:3 in the crystalline and amorphous phases, respectively, as deduced from the analysis of changes in the electronic structure using Al L{sub 2,3} XAS data. The interpretation was confirmed by the Al K XAS and Al L{sub 2,3} XES. Upon further annealing at 700 {sup 0}C the polycrystalline phase transformed into amorphous oxide, while the amorphous alloy phase underwent gradual oxidation. The important finding was that the greater part of the sample remained in the amorphous state throughout the temperature regimes described.

  1. PREFACE: XXIX International Conference on Photonic, Electronic, and Atomic Collisions (ICPEAC2015)

    Science.gov (United States)

    Díaz, C.; Rabadán, I.; García, G.; Méndez, L.; Martín, F.

    2015-09-01

    The 29th International Conference on Photonic, Electronic and Atomic Collisions (XXIX ICPEAC) was held at the Palacio de Congresos ''El Greco'', Toledo, Spain, on 22-28 July, 2015, and was organized by the Universidad Autónoma de Madrid (UAM) and the Consejo Superior de Investigaciones Científicas (CSIC). ICPEAC is held biannually and is one of the most important international conferences on atomic and molecular physics. The topic of the conference covers the recent progresses in photonic, electronic, and atomic collisions with matter. With a history back to 1958, ICPEAC came to Spain in 2015 for the very first time. UAM and CSIC had been preparing the conference for six years, ever since the ICPEAC International General Committee made the decision to hold the XXIX ICPEAC in Toledo. The conference gathered 670 participants from 52 countries and attracted 854 contributed papers for presentation in poster sessions. Among the latter, 754 are presented in issues 2-12 of this volume of the Journal of Physics Conference Series. In addition, five plenary lectures, including the opening one by the Nobel laureate Prof. Ahmed H. Zewail and the lectures by Prof. Maciej Lewenstein, Prof. Paul Scheier, Prof. Philip H. Bucksbaum, and Prof. Stephen J. Buckman, 62 progress reports and 26 special reports were presented following the decision of the ICPEAC International General Committee. Detailed write-ups of most of the latter are presented in issue 1 of this volume, constituting a comprehensive tangible record of the meeting. On the occasion of the International Year of Light (IYL2015) and with the support of the Fundación Española para la Ciencia y la Tecnología (FECYT), the program was completed with two public lectures delivered by the Nobel laureate Prof. Serge Haroche and the Príncipe de Asturias laureate Prof. Pedro M. Echenique on, respectively, ''Fifty years of laser revolutions in physics'rquot; and ''The sublime usefulness of useless science''. Also a

  2. Multipolarity effects in ionization of the inner level of an atom by an electron impact in extended fine structures of K and L spectra of electron energy losses

    Energy Technology Data Exchange (ETDEWEB)

    Grebennikov, V.I. [Institute of Metal Physics, UB RAS, 620066 Ekaterinburg (Russian Federation); Guy, D.E. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation)]. E-mail: lasas@fti.udm.ru; Ruts, Y.V. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation); Surnin, D.V. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation); Zheltysheva, O.R. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation)

    2005-05-01

    The problem of multipolarity of the atom core level ionization by electron impact in extended energy loss fine structure (EELFS) spectroscopy is studied. The intensities and amplitudes of electron transitions have been calculated in the OPW approximation. The experimental K EELFS spectra of Al, Si and L EELFS spectra of Fe, Co have been obtained. Corresponding calculations have been carried out in the monopole and dipole approximations. A comparison of theoretical and experimental spectra have been made. It is shown that a good agreement between the theoretical and experimental results points to the need for taking account of multipolarity of the electron transition processes in EELFS calculations.

  3. Elemental mapping in achromatic atomic-resolution energy-filtered transmission electron microscopy.

    Science.gov (United States)

    Forbes, B D; Houben, L; Mayer, J; Dunin-Borkowski, R E; Allen, L J

    2014-12-01

    We present atomic-resolution energy-filtered transmission electron microscopy (EFTEM) images obtained with the chromatic-aberration-corrected FEI Titan PICO at the Ernst-Ruska Centre, Jülich, Germany. We find qualitative agreement between experiment and simulation for the background-subtracted EFTEM images of the Ti-L2,3 and O-K edges for a specimen of SrTiO3 oriented down the [110] zone axis. The simulations utilize the transition potential formulation for inelastic scattering, which permits a detailed investigation of contributions to the EFTEM image. We find that energy-filtered images of the Ti-L2,3 and O-K edges are lattice images and that the background-subtracted core-loss maps may not be directly interpretable as elemental maps. Simulations show that this is a result of preservation of elastic contrast, whereby the qualitative details of the image are determined primarily by elastic, coherent scattering. We show that this effect places a constraint on the range of specimen thicknesses which could theoretically yield directly useful elemental maps. In general, interpretation of EFTEM images is ideally accompanied by detailed simulations. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Time-resolved mapping of correlated electron emission from helium atom in an intense laser pulse

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz, C; Becker, A [Max-Planck-Institut fuer Physik of Komplexer Systeme, Noethnitzer Str. 38, D-01187 Dresden (Germany)], E-mail: abecker@pks.mpg.de

    2008-02-15

    We apply and analyze the concept of mapping ionization time on to the final momentum distribution to the correlated electron dynamics in the nonsequential double ionization of helium in a strong laser pulse ({lambda}=800 nm) and show how the mapping provides insight into the double ionization dynamics. To this end, we study, by means of numerical integration of the time-dependent Schroedinger equation of a fully correlated model atom, the temporal evolution of the center-of-mass momentum in a short laser pulse. Our results show that in the high intensity regime (I{sub 0}=1.15x10{sup 15} W cm{sup -2}), the mapping is in good agreement with a classical model including binary and recoil rescattering mechanisms. In the medium intensity regime (I{sub 0}=5x10{sup 14} W cm{sup -2}), we identify additional contributions from the recollision-induced excitation of the ion followed by subsequent field ionization (RESI)

  5. Time-resolved mapping of correlated electron emission from helium atom in an intense laser pulse

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz Mendez, Camilo [Max-Planck-Institut fuer Physik Komplexer Systeme, Dresden (Germany)

    2008-07-01

    We apply and analyze the concept of mapping ionization time onto the final momentum distribution to the correlated electron dynamics in the non-sequential double ionization of Helium in a strong laser pulse ({lambda}=800 nm) and show how the mapping provides insight into the double ionization dynamics. To this end, we study by means of numerical integration of the time dependent Schroedinger equation of a fully correlated model atom the temporal evolution of the center-of-mass momentum in a short laser pulse. Our results show that in the high intensity regime (I{sub 0}=1.15 x 10{sup 15} W/cm{sup 2}) the mapping is in good agreement with a classical model including binary and recoil rescattering mechanisms. In the medium intensity regime (I{sub 0}=5 x 10{sup 14} W/cm{sup 2}) we identify additional contributions from the recollision-induced excitation of the ion followed by subsequent field ionization (RESI).

  6. Collisions of electrons with hydrogen atoms I. Package outline and high energy code

    Science.gov (United States)

    Benda, Jakub; Houfek, Karel

    2014-11-01

    Being motivated by the applied researchers' persisting need for accurate scattering data for the collisions of electrons with hydrogen atoms, we developed a computer package-Hex-that is designed to provide trustworthy results for all basic discrete and continuous processes within non-relativistic framework. The package consists of several computational modules that implement different methods, valid for specific energy regimes. Results of the modules are kept in a common database in the unified form of low-level scattering data (partial-wave T-matrices) and accessed by an interface program which is able to produce various derived quantities like e.g. differential and integral cross sections. This article is the first one of a series of articles that are concerned with the implementation and testing of the modules. Here we give an overview of their structure and present (a) the command-line interface program hex-db that can be also easily compiled into a derived code or used as a backend for a web-page form and (b) simple illustrative module specialized for high energies, hex-dwba, that implements distorted and plane wave Born approximation.

  7. Smoking and fluidity of erythrocyte membranes: a high resolution scanning electron and atomic force microscopy investigation.

    Science.gov (United States)

    Pretorius, Etheresia; du Plooy, Jeanette N; Soma, Prashilla; Keyser, Ina; Buys, Antoinette V

    2013-11-30

    Smoking affects the general health of an individual, however, the red blood cells (RBCs) and their architecture are particularly vulnerable to inhaled toxins related to smoking. Smoking is one of the lifestyle diseases that are responsible for the most deaths worldwide and an individual who smokes is exposed to excessive amounts of oxidants and toxins which generate up to 10(18) free radicals in the human body. Recently, it was reported that smoking decreases RBC membrane fluidity. Here we confirm this and we show changes visible in the topography of RBC membranes, using scanning electron microscopy (SEM). RBC membranes show bubble formation of the phospholipid layer, as well as balloon-like smooth areas; while their general discoid shapes are changed to form pointed extensions. We also investigate membrane roughness using atomic force microscopy (AFM) and these results confirm SEM results. Due to the vast capability of RBCs to be adaptable, their state of well-being is a major indication for the general health status of an individual. We conclude that these changes, using an old technique in a novel application, may provide new insights and new avenues for future improvements in clinical medicine pertaining to conditions like COPD. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

  8. Short unligated sticky ends enable the observation of circularised DNA by atomic force and electron microscopies.

    Science.gov (United States)

    Révet, B; Fourcade, A

    1998-05-01

    A comparative study of the stabilisation of DNA sticky ends by divalent cations was carried out by atomic force microscopy (AFM), electron microscopy and agarose gel electrophoresis. At room temperature, molecules bearing such extremities are immediately oligomerised or circularised by addition of Mg2+or Ca2+. This phenomenon, more clearly detected by AFM, requires the presence of uranyl salt, which stabilises the structures induced by Mg2+or Ca2+. DNA fragments were obtained by restriction enzymes producing sticky ends of 2 or 4 nucleotides (nt) in length with different guanine plus cytosine (GC) contents. The stability of the pairing is high when ends of 4 nt display a 100% GC-content. In that case, 95% of DNA fragments are maintained circular by the divalent cations, although 2 nt GC-sticky ends are sufficient for a stable pairing. DNA fragments with one blunt end and the other sticky appear as dimers in the presence of Mg2+. Dimerisation was analysed by varying the lengths and concentrations of DNA fragments, the base composition of the sticky ends, and also the temperature. Our observation provides a new powerful tool for construction of inverted dimers, and circularisation, ligation analysis or short bases sequence interaction studies.

  9. Near-Atomic Resolution Structure of a Plant Geminivirus Determined by Electron Cryomicroscopy.

    Science.gov (United States)

    Hipp, Katharina; Grimm, Clemens; Jeske, Holger; Böttcher, Bettina

    2017-08-01

    African cassava mosaic virus is a whitefly-transmitted geminivirus which forms unique twin particles of incomplete icosahedra that are joined at five-fold vertices, building an unusual waist. How its 22 capsomers interact within a half-capsid or across the waist is unknown thus far. Using electron cryo-microscopy and image processing, we determined the virion structure with a resolution of 4.2 Å and built an atomic model for its capsid protein. The inter-capsomer contacts mediated by the flexible N termini and loop regions differed within the half-capsids and at the waist, explaining partly the unusual twin structure. The tip of the pentameric capsomer is sealed by a plug formed by a turn region harboring the evolutionary conserved residue Y193. Basic amino acid residues inside the capsid form a positively charged pocket next to the five-fold axis of the capsomer suitable for binding DNA. Within this pocket, density most likely corresponding to DNA was resolved. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Three-body dynamical interference in electron and positron collision with positronium atom

    Directory of Open Access Journals (Sweden)

    E Ghanbari Adivi

    2010-12-01

    Full Text Available In this project, the Faddeev-Watson-Lovelace (FWL formalism is generalized to large scattering angles. The angular range includes 0-180 degrees. Using this method, the charge transfer differential cross-sections are calculated, in a second-order approximation, for collision of energetic positrons and electrons with neutral positronium atoms. In this approximation, the rearrangement amplitude contains two first-order and three second-order partial amplitudes. The first first-order term is the Born amplitude in a first-order approximation. The second one corresponds to capturing the transferred particle without perturbing the state of this particle. This term, in fact, describes a knock-on process. Since the masses of the particles and the absolute values of their charges are equal, one expects that the second-order terms be similar in magnitude. This aspect causes the instructive interference of the partial amplitudes in some angles and destructive interference in some others. However, it is predicted that these amplitudes have local maxima in direction of the recoiling of the projectile. In order to investigate this situation, the second-order partial amplitudes are calculated and their relations with the parity of the initial and final states of the scattering system are analyzed. In particular, the role of dynamical interference of these partial amplitudes in creation of the kinematical peak and the peak corresponding to the knock-on scattering in angular distribution of the differential cross sections is investigated.

  11. Atomic resolution elemental mapping using energy-filtered imaging scanning transmission electron microscopy with chromatic aberration correction.

    Science.gov (United States)

    Krause, F F; Rosenauer, A; Barthel, J; Mayer, J; Urban, K; Dunin-Borkowski, R E; Brown, H G; Forbes, B D; Allen, L J

    2017-10-01

    This paper addresses a novel approach to atomic resolution elemental mapping, demonstrating a method that produces elemental maps with a similar resolution to the established method of electron energy-loss spectroscopy in scanning transmission electron microscopy. Dubbed energy-filtered imaging scanning transmission electron microscopy (EFISTEM) this mode of imaging is, by the quantum mechanical principle of reciprocity, equivalent to tilting the probe in energy-filtered transmission electron microscopy (EFTEM) through a cone and incoherently averaging the results. In this paper we present a proof-of-principle EFISTEM experimental study on strontium titanate. The present approach, made possible by chromatic aberration correction, has the advantage that it provides elemental maps which are immune to spatial incoherence in the electron source, coherent aberrations in the probe-forming lens and probe jitter. The veracity of the experiment is supported by quantum mechanical image simulations, which provide an insight into the image-forming process. Elemental maps obtained in EFTEM suffer from the effect known as preservation of elastic contrast, which, for example, can lead to a given atomic species appearing to be in atomic columns where it is not to be found. EFISTEM very substantially reduces the preservation of elastic contrast and yields images which show stability of contrast with changing thickness. The experimental application is demonstrated in a proof-of-principle study on strontium titanate. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. Atomic structure and electronic properties of the SixSb100-x phase-change memory material

    DEFF Research Database (Denmark)

    Verma, Ashok K.; Modak, Paritosh; Svane, Axel

    2011-01-01

    The electronic and structural properties of SixSb100-x (x∼16) materials are investigated using first-principles molecular dynamics simulations. Crystalline-liquid-amorphous phase transitions are examined and remarkable changes in the local structure around the Si atoms are found. The average Si c....... The electronic density of states is metal-like in both the crystalline and the liquid phases, but it exhibits a pseudogap at the Fermi level in the amorphous phase, reflecting the strong abundance of fourfold coordinated Si in the amorphous phase.......The electronic and structural properties of SixSb100-x (x∼16) materials are investigated using first-principles molecular dynamics simulations. Crystalline-liquid-amorphous phase transitions are examined and remarkable changes in the local structure around the Si atoms are found. The average Si...

  13. AB-INITIO CALCULATION OF ELECTRONIC CIRCULAR-DICHROISM FOR TRANS-CYCLOOCTENE USING LONDON ATOMIC ORBITALS

    DEFF Research Database (Denmark)

    Bak, Keld L.; Hansen, Aage E.; Ruud, K.

    1995-01-01

    The second-quantization magnetic dipole operator that arises when London atomic orbitals are used as basis functions is derived. In atomic units, the magnetic dipole operator is defined as the negative of the first derivative of the electronic Hamiltonian containing the interaction with the exter......The second-quantization magnetic dipole operator that arises when London atomic orbitals are used as basis functions is derived. In atomic units, the magnetic dipole operator is defined as the negative of the first derivative of the electronic Hamiltonian containing the interaction...... that the length expression for the rotatory strength in linear response calculations gives gauge-origin-independent results. Sample calculations on ti ans-cyclooctene and its fragments are presented. Compared to conventional orbitals, the basis set convergence of the rotatory strengths calculated in the length...... form using London atomic orbitals is favourable. The rotatory strength calculated for trans-cyclooctene agrees nicely with the corresponding experimental circular dichroism spectrum, but the spectra for the fragment molecules show little resemblance with that of trans-cyclooctene....

  14. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.

    Science.gov (United States)

    Goings, Joshua J; Li, Xiaosong

    2016-06-21

    One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

  15. Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer.

    Science.gov (United States)

    Anglada, Josep M; Crehuet, Ramon; Adhikari, Sarju; Francisco, Joseph S; Xia, Yu

    2018-02-14

    Hydropersulfides (RSSH) are highly reactive as nucleophiles and hydrogen atom transfer reagents. These chemical properties are believed to be key for them to act as antioxidants in cells. The reaction involving the radical species and the disulfide bond (S-S) in RSSH, a known redox-active group, however, has been scarcely studied, resulting in an incomplete understanding of the chemical nature of RSSH. We have performed a high-level theoretical investigation on the reactions of the hydroxyl radical (˙OH) toward a set of RSSH (R = -H, -CH 3 , -NH 2 , -C(O)OH, -CN, and -NO 2 ). The results show that S-S cleavage and H-atom abstraction are the two competing channels. The electron inductive effect of R induces selective ˙OH substitution at one sulfur atom upon S-S cleavage, forming RSOH and ˙SH for the electron donating groups (EDGs), whereas producing HSOH and ˙SR for the electron withdrawing groups (EWGs). The H-Atom abstraction by ˙OH follows a classical hydrogen atom transfer (hat) mechanism, producing RSS˙ and H 2 O. Surprisingly, a proton-coupled electron transfer (pcet) process also occurs for R being an EDG. Although for RSSH having EWGs hat is the leading channel, S-S cleavage can be competitive or even dominant for the EDGs. The overall reactivity of RSSH toward ˙OH attack is greatly enhanced with the presence of an EDG, with CH 3 SSH being the most reactive species found in this study (overall rate constant: 4.55 × 10 12 M -1 s -1 ). Our results highlight the complexity in RSSH reaction chemistry, the extent of which is closely modulated by the inductive effect of the substituents in the case of the oxidation by hydroxyl radicals.

  16. Formation, atomic structure, and electronic properties of GaSb quantum dots in GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Timm, R.

    2007-12-14

    In this work, cross-sectional scanning tunneling microscopy and spectroscopy are used for the first time to study the shape, size, strain, chemical composition, and electronic properties of capped GaSb/GaAs QDs at the atomic scale. By evaluating such structural results on a variety of nanostructures built using different epitaxy methods and growth conditions, details on the underlying QD formation processes can be revealed. A cross-over from flat quantum wells (QWs) to optically active QDs can be observed in samples grown by metalorganic chemical vapor deposition (MOCVD) with increasing amount of GaSb, including self-assembled Sb accumulations within a still two-dimensional layer and tiny three-dimensional GaSb islands probably acting as precursor structures. The QWs consist of significantly intermixed material with stoichiometries of maximally 50% GaSb, additionally exhibiting small gaps filled with GaAs. A higher GaSb content up to nearly pure material is found in the QDs, being characterized by small sizes of up to 8 nm baselength and about 2 nm height. In spite of the intermixing, all nanostructures have rather abrupt interfaces, and no significant Sb segregation in growth direction is observed. This changes completely when molecular beam epitaxy (MBE) is used as growth method, in which case individual Sb atoms are found to be distributed over several nm above the nanostructures. Massive group-V atomic exchange processes are causing this strong inter-mixing and Sb segregation during GaAs overgrowth. In combination with the large strain inherent to GaSb/GaAs QDs, this segregation upon overgrowth is assumed to be the reason for a unique structural phenomenon: All MBE-grown QDs, independent of the amount of deposited GaSb, exhibit a ring structure, consisting of a ring body of high GaSb content and a more or less extended central gap filled with GaAs. These rings have formed in a self-assembled way even when the initial GaSb layer was overgrown considerably fast

  17. An experimental setup for studying the core-excited atoms and molecules by electron impact using energy analysed electron-ion coincidence technique

    Science.gov (United States)

    Kumar, S.; Prajapati, S.; Singh, B.; Singh, B. K.; Shanker, R.

    2017-07-01

    Operation and performance of an apparatus for studying the decay dynamics relevant to core-hole decay processes in atoms and molecules excited by energetic electrons using an energy analysed electron-ion coincidence technique are described in some detail. The setup consists of a time- and position sensitive double-field linear TOF mass spectrometer coupled with a dual MCP detector and a single-pass CMA to select the energy of detected electrons. Details of different components involved in the setup are presented and discussed. To demonstrate the performance and capability of the apparatus, we present some typical results extracted from the TOF argon ion-mass spectra observed in coincidence with 18-energy selected electrons emitted from interaction of a continuous beam of 3.5 keV electrons with a dilute gaseous target of argon atoms. Specifically, the variation of relative correlation probability for the final ion-charge states Ar1+ to Ar4+ produced in the considered collision reactions as a function of energy of emitted electrons is determined and discussed.

  18. Mechanism of cluster DNA damage repair in response to high-atomic number and energy particles radiation

    Energy Technology Data Exchange (ETDEWEB)

    Asaithamby, Aroumougame, E-mail: Aroumougame.Asaithamy@UTsouthwestern.edu [Division of Molecular Radiation Biology, Department of Radiation Oncology, University of Texas Southwestern Medical Center at Dallas, Dallas, TX 75390 (United States); Chen, David J., E-mail: David.Chen@UTsouthwestern.edu [Division of Molecular Radiation Biology, Department of Radiation Oncology, University of Texas Southwestern Medical Center at Dallas, Dallas, TX 75390 (United States)

    2011-06-03

    Low-linear energy transfer (LET) radiation (i.e., {gamma}- and X-rays) induces DNA double-strand breaks (DSBs) that are rapidly repaired (rejoined). In contrast, DNA damage induced by the dense ionizing track of high-atomic number and energy (HZE) particles is slowly repaired or is irreparable. These unrepaired and/or misrepaired DNA lesions may contribute to the observed higher relative biological effectiveness for cell killing, chromosomal aberrations, mutagenesis, and carcinogenesis in HZE particle irradiated cells compared to those treated with low-LET radiation. The types of DNA lesions induced by HZE particles have been characterized in vitro and usually consist of two or more closely spaced strand breaks, abasic sites, or oxidized bases on opposing strands. It is unclear why these lesions are difficult to repair. In this review, we highlight the potential of a new technology allowing direct visualization of different types of DNA lesions in human cells and document the emerging significance of live-cell imaging for elucidation of the spatio-temporal characterization of complex DNA damage. We focus on the recent insights into the molecular pathways that participate in the repair of HZE particle-induced DSBs. We also discuss recent advances in our understanding of how different end-processing nucleases aid in repair of DSBs with complicated ends generated by HZE particles. Understanding the mechanism underlying the repair of DNA damage induced by HZE particles will have important implications for estimating the risks to human health associated with HZE particle exposure.

  19. Influence of the effective atomic number in the thermoluminescent response; Influencia del numero atomico efectivo en la respuesta termoluminiscente

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, P.R. [ININ, 52750 Ocoyoacac, Estado de Mexico (Mexico)

    2006-07-01

    Nowadays the thermoluminescent dosimetry is one of the methods more reliable for ionizing radiation dosimetry, for that in many parts of the world, different research groups continue in the development of new TL materials. Notwithstanding, the use of these materials for dosimetric radiation purposes, should to take into account the effective atomic number (Z{sub eff}) to avoid an underestimate or overestimation of the measured dose, for example, in radiodiagnostic or radiotherapy. It is well known that some materials considered as equivalent to the soft biological tissue, present smaller sensitivity when being irradiated with low energy photons, while the TL material considered as not equivalent to the tissue, presents the supra sensitivity effect. In this work the results of the TL signal shown by different TL materials, when being irradiated with photons of effective energy between 24 keV and 1.25 MeV, and its relationship with their Z{sub eff} calculated by three methods are presented. (Author)

  20. Electron number density profiles derived from radio occultation on the CASSIOPE spacecraft

    Science.gov (United States)

    Shume, Esayas B.; Vergados, Panagiotis; Komjathy, Attila; Langley, Richard B.; Durgonics, Tibor

    2017-09-01

    This paper presents electron number density profiles derived from high-resolution Global Positioning System (GPS) radio occultation (RO) observations performed using the Enhanced Polar Outflow Probe payload on the high inclination CAScade, Smallsat and IOnospheric Polar Explorer (CASSIOPE) spacecraft. We have developed and applied a novel inverse Abel transform algorithm on high rate RO total electron content measurements performed along GPS to CASSIOPE radio links to recover electron density profiles. The high-resolution density profiles inferred from the CASSIOPE RO are (1) in very good agreement with density profiles estimated from ionosonde data, measured over stations nearby to the latitude and longitude of the RO tangent points; (2) in good agreement with density profiles inferred from GPS RO measured by the Constellation Observing System for Meteorology, Ionosphere, and Climate (COSMIC); and (3) in general agreement with density profiles estimated using the International Reference Ionosphere climatological model. Using both CASSIOPE and COSMIC RO observations, we identify, for the first time, that there exist differences in the characteristics of the electron number density profiles retrieved over landmasses and oceans. The density profiles over oceans exhibit widespread values and scale heights compared to density profiles over landmasses. We provide an explanation for the ocean-landmass discrepancy in terms of the unique wave coupling mechanisms operating over oceans and landmasses.

  1. Semiannual Variation in the Number of Energetic Electron Precipitation Events Recorded in the Polar Atmosphere

    Science.gov (United States)

    Stozhkov, Y. Ivanovich; Makhmutov, V. S.; Bazilevskaya, G. A.; Krainev, M. B.; Svirkhevskaya, A. K.; Svirzhevsky, N. S.; Mailin, S. Y.

    2003-07-01

    The analysis of the monthly numbers of Electron Precipitation Events (EPEs) recorded at Olenya station (Murmansk region) during 1970-1987, shows the semiannual variation with two maxima centered on April and September. We analyse the interplanetary plasma and geomagnetic indices data sets associated with the EPEs recorded. The possible relationship of this variation and RusselMcPherron, Equino ctial and Axial effects is discussed.

  2. StatSTEM: An efficient program for accurate and precise model-based quantification of atomic resolution electron microscopy images

    Science.gov (United States)

    De Backer, A.; van den Bos, K. H. W.; Van den Broek, W.; Sijbers, J.; Van Aert, S.

    2017-09-01

    An efficient model-based estimation algorithm is introduced in order to quantify the atomic column positions and intensities from atomic resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for the overlap between neighbouring columns, enabling the analysis of a large field of view. For this algorithm, the accuracy and precision with which measurements for the atomic column positions and scattering cross-sections from annular dark field (ADF) STEM images can be estimated, is investigated. The highest attainable precision is reached even for low dose images. Furthermore, advantages of the model-based approach taking into account overlap between neighbouring columns are highlighted. To provide end-users this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license.

  3. Tools for Model Building and Optimization into Near-Atomic Resolution Electron Cryo-Microscopy Density Maps.

    Science.gov (United States)

    DiMaio, F; Chiu, W

    2016-01-01

    Electron cryo-microscopy (cryoEM) has advanced dramatically to become a viable tool for high-resolution structural biology research. The ultimate outcome of a cryoEM study is an atomic model of a macromolecule or its complex with interacting partners. This chapter describes a variety of algorithms and software to build a de novo model based on the cryoEM 3D density map, to optimize the model with the best stereochemistry restraints and finally to validate the model with proper protocols. The full process of atomic structure determination from a cryoEM map is described. The tools outlined in this chapter should prove extremely valuable in revealing atomic interactions guided by cryoEM data. © 2016 Elsevier Inc. All rights reserved.

  4. Calculations of the Total Number of Electrons Along a Ray Path Extending from the Transmitter to the Receiver

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Ionospheric Total Electron Content (TEC) is the total number of electrons in a column of unit cross section extending from the transmitter to the receiver. TEC is...

  5. Thermodynamics of various F420 coenzyme models as sources of electrons, hydride ions, hydrogen atoms and protons in acetonitrile.

    Science.gov (United States)

    Xia, Ke; Shen, Guang-Bin; Zhu, Xiao-Qing

    2015-06-14

    32 F420 coenzyme models with alkylation of the three different N atoms (N1, N3 and N10) in the core structure (XFH(-)) were designed and synthesized and the thermodynamic driving forces (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the 32 XFH(-) releasing hydride ions, hydrogen atoms and electrons, the thermodynamic driving forces of the 32 XFH˙ releasing protons and hydrogen atoms and the thermodynamic driving forces of XF(-)˙ releasing electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The effects of the methyl group at N1, N3 and N10 and a negative charge on N1 and N10 atoms on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were examined; the results show that seating arrangements of the methyl group and the negative charge have remarkably different effects on the thermodynamic properties of the F420 coenzyme models and their related reaction intermediates. The effects of the substituents at C7 and C8 on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were also examined; the results show that the substituents at C7 and C8 have good Hammett linear free energy relationships with the six thermodynamic parameters. Meanwhile, a reasonable determination of possible reactions between members of the F420 family and NADH family in vivo was given according to a thermodynamic analysis platform constructed using the elementary step thermodynamic parameter of F420 coenzyme model 2FH(-) and NADH model MNAH releasing hydride ions in acetonitrile. The information disclosed in this work can not only fill a gap in the chemical thermodynamics of F420 coenzyme models as a class of very important organic sources of electrons, hydride ions, hydrogen atoms and protons, but also strongly promote the fast development of the chemistry and applications of F420 coenzyme.

  6. Electronic and magnetic properties of 1T-HfS2 by doping transition-metal atoms

    Science.gov (United States)

    Zhao, Xu; Wang, Tianxing; Wang, Guangtao; Dai, Xianqi; Xia, Congxin; Yang, Lin

    2016-10-01

    We explored the electronic and magnetic properties of 1T-HfS2 doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS2. Numerical results show that the pristine 1T-HfS2 is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p-d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS2 can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS2 (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS2 under S-rich experimental conditions. In contrast, V-doped HfS2 has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS2 is ideal for spin injection, which is important for application in semiconductor spintronics.

  7. Determination of effective atomic numbers from mass attenuation coefficients of tissue-equivalent materials in the energy range 60 keV-1.33 MeV

    Science.gov (United States)

    Amin, Noorfatin Aida B.; Zukhi, J.; Kabir, N. A.; Zainon, R.

    2017-05-01

    The main aim of this study was to establish a cost-effective tissue-equivalent material for phantom fabrication. Effective atomic numbers (Zeff) and effective electron densities (Neff) were calculated based on mass attenuation coefficient values. The linear and mass attenuation coefficients of two samples of paraffin wax and NaCl compositions were measured using Si detector for NaI (Tl) detector of 1.5” resources. Radioactive source was placed in front of detector and the sample was placed between the source and the photomultiplier tube (PMT) of the detector. The real time was set for 6000 seconds. The photopeak, full width at half maximum (FWHM) and net area of photopeak were measured using Meastro software. The attenuation coefficient values obtained from this study were used to calculate Zeff and Neff of paraffin wax and NaCl compositions. The measured results were compared with the theoretical values from XCOM and ICRU Report 44. The relative percentage difference of mass attenuation coefficients between experimental and human tissue for both paraffin wax and NaCl mixture are below 5%, whereas the relative percentage difference of Zeff and Neff are above 5%. The measured values of Zeff and Neff of paraffin wax and NaCl help us to establish the optimal mixtures to fabricate a cost-effective tissue-equivalent material.

  8. R-matrix-incorporating-time theory of one-electron atomic and molecular systems in intense laser fields

    Science.gov (United States)

    Broin, Cathal Ó.; Nikolopoulos, L. A. A.

    2017-02-01

    In this thesis tutorial we discuss the R-matrix-incorporating-time ab initio theoretical framework for the solution of the time-dependent Schrödinger equation of one-electron atomic and molecular systems under strong electromagnetic fields. Within this approach, a division-of-space method is developed with the configuration space of the electron’s coordinates separated over two regions, the inner and outer regions. In the inner region the quantum system’s time-dependent wavefunction is expanded on the eigenstate basis set of its field-free Hamiltonian representation while in the outer region its grid representation is considered. The present tutorial describes in detail the theoretical formulation for one-electron quantum systems. Example calculations are discussed for atomic hydrogen, H, and the molecular hydrogen ion, {{{H}}}2+, in intense laser fields.

  9. Relativistic configuration-interaction calculations for atoms with one valence electron based on altering hydrogenlike or Dirac-Fock spin orbitals

    Science.gov (United States)

    Głowacki, Leszek

    2015-12-01

    Relativistic configuration-interaction calculations using hydrogenlike or Dirac-Fock spin orbitals of the transition from the ground state to some n p1 /2 , n p3 /2 low-lying excited states for the alkali metals are presented. In these calculations each virtual spin orbital corresponds to a unique noninteger atomic number determined iteratively using the virtual-particle model. The virtual-particle model based on "condensed-space" idea is here adopted to many electron systems consisting of a single valence electron and the core. The transition energy and the oscillator strength values were computed for sodium, potassium, rubidium, cesium, and francium. Both hydrogenlike and Dirac-Fock basis functions have been used in the computations for comparison.

  10. Transverse momentum asymmetry of the extracted electron in field ionization of a Hydrogen Atom with angular momentum

    CERN Document Server

    Artru, Xavier

    2014-01-01

    The tunneling ionization of a hydrogen atom excited in the presence of a static electric field is investigated for the case where, before being extracted, the electron has an orbital angular momentum L perpendicular to the field E. The escaping electron has a nonzero mean transverse velocity in the direction of E cross . This asymmetry is similar to the Collins effect in the fragmentation into hadrons of a transversely polarized quark. In addition, the linear Stark effect make and oscillate in time. The degree of asymmetry is calculated at leading order in E for an initial state of maximum transverse . The conditions for the observation of this asymmetry are discussed.

  11. Electronic and Atomic Collisions. Abstracts of Contributed Papers. International Conference on the Physics of Electronic and atomic Collisions (14th) Held at Palo Alto, California in 1985,

    Science.gov (United States)

    1985-01-01

    in this case. * Financial support from Oouncil of Scientific and Industrial Research, New Delhi for this research work is gratefully acknow- ledged. 1... Ingenieria ". C. H. G. received % . the few-particle wave function in hyperspherical support in the form of an Alfred P. Sloan Foundation...Reading, Proc. Rth sinqle-electron capture, ai a ! 010v and non-capture Conf. Applic. of Accelerators in Research and Industry , N.-.. l Nucl. Instrum

  12. The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux

    Energy Technology Data Exchange (ETDEWEB)

    Cortés-Arriagada, Diego, E-mail: dcortesr@uc.cl; Gutiérrez-Oliva, Soledad; Herrera, Bárbara; Soto, Karla; Toro-Labbé, Alejandro [Nucleus Millennium Chemical Processes and Catalysis, Laboratorio de Química Teórica Computacional (QTC), Departamento de Química-Física, Facultad de Química, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Macul, Santiago (Chile)

    2014-10-07

    At the PBE-D3/cc-pVDZ level of theory, the hydrogen chemisorption on graphene was analyzed using the reaction force and reaction electronic flux (REF) theories in combination with electron population analysis. It was found that chemisorption energy barrier is mainly dominated by structural work (∼73%) associated to the substrate reconstruction whereas the electronic work is the greatest contribution of the reverse energy barrier (∼67%) in the desorption process. Moreover, REF shows that hydrogen chemisorption is driven by charge transfer processes through four electronic events taking place as H approaches the adsorbent surface: (a) intramolecular charge transfer in the adsorbent surface; (b) surface reconstruction; (c) substrate magnetization and adsorbent carbon atom develops a sp{sup 3} hybridization to form the σC-H bond; and (d) spontaneous intermolecular charge transfer to reach the final chemisorbed state.

  13. Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms

    Science.gov (United States)

    Rafique, Muhammad; Shuai, Yong; Xu, Meng; Zhang, Guohua; Guo, Yanming

    2017-09-01

    Graphene-based magnetic materials have revealed great potential for developing high-performance electronic units at sub-nanometer such as spintronic data storage devices. However, a significant ferromagnetism behavior and ample band gap in the electronic structure of graphene is required before it can be used for actual engineering applications. Based on first-principles calculations, here we demonstrate the structural, electronic and magnetic behaviors of 5d transition metal (TM) atom-substituted nitrogenized monolayer graphene. We find that, during TMN(3)4 cluster-substitution, tight bonding occurs between impurity atoms and graphene with significant binding energies. Charge transfer occurs from graphene layer to the TMN(3)4 clusters. Interestingly, PtN3, TaN4 and ReN4 cluster-doped graphene structures exhibit dilute magnetic semiconductor behavior with 1.00 μB, 1.04 μB and 1.05 μB magnetic moments, respectively. While, OsN4 and PtN4 cluster-doped structures display nonmagnetic direct band gap semiconductor behavior. Remaining, TMN(3)4 cluster-doped graphene complexes exhibit half metal properties. Detailed analysis of density of states (DOS) plots indicate that d orbitals of TM atoms should be responsible for arising magnetic moments in graphene. Given results pave a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing TMN(3)4 cluster-doped graphene complexes.

  14. Photoionization and Velocity Map Imaging spectroscopy of atoms, molecules and clusters with Synchrotron and Free Electron Laser radiation at Elettra

    Science.gov (United States)

    Di Fraia, M.; Sergo, R.; Stebel, L.; Giuressi, D.; Cautero, G.; Tudor, M.; Callegari, C.; O'Keeffe, P.; Ovcharenko, Y.; Lyamayev, V.; Feyer, V.; Moise, A.; Devetta, M.; Piseri, P.; Grazioli, C.; Coreno, M.

    2015-12-01

    Advances in laser and Synchrotron Radiation instrumentation are continuously boosting fundamental research on the electronic structure of matter. At Elettra the collaboration between several groups active in the field of atomic, molecular and cluster physics and the Instrumentation and Detector Laboratory has resulted in an experimental set-up that successfully tackles the challenges posed by the investigation of the electronic structure of isolated species in the gas phase. The use of Synchrotron Radiation (SR) and Free Electron Laser (FEL) light, allows to cover a wide spectrum of targets from energetic to dynamics. We developed a Velocity Map Imaging (VMI) spectrometer that allows to perform as well SR as FEL experiments, just by changing part of the detection system. In SR experiments, at the Gasphase beamline of Elettra, a cross delay line detector is used, coupled to a 4-channel time-to-digital converter that reconstructs the position of the electrons. Simultaneously, a Time-of-Flight (TOF) mass spectrometer is used to acquire photoion spectra. Such a system allows PhotoElectron-PhotoIon-Coincidence (PEPICO) spectroscopy of atoms, molecules and clusters. In FEL experiments (notably differing from SR experiments in the much higher rate of events produced and detected, which forces one to forfeit coincidence detection), at the Low Density Matter (LDM) beamline of FERMI, a Micro Channel Plate (MCP) a phosphor screen and a CCD camera are used instead, capable of shot-by-shot collection of practically all events, albeit without time resolution.

  15. The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP 13C NMR.

    Science.gov (United States)

    Daviso, Eugenio; Prakash, Shipra; Alia, A; Gast, Peter; Neugebauer, Johannes; Jeschke, Gunnar; Matysik, Jörg

    2009-12-29

    Composed of the two bacteriochlorophyll cofactors, P(L) and P(M), the special pair functions as the primary electron donor in bacterial reaction centers of purple bacteria of Rhodobacter sphaeroides. Under light absorption, an electron is transferred to a bacteriopheophytin and a radical pair is produced. The occurrence of the radical pair is linked to the production of enhanced nuclear polarization called photochemically induced dynamic nuclear polarization (photo-CIDNP). This effect can be used to study the electronic structure of the special pair at atomic resolution by detection of the strongly enhanced nuclear polarization with laser-flash photo-CIDNP magic-angle spinning NMR on the carotenoid-less mutant R26. In the electronic ground state, P(L) is strongly disturbed, carrying a slightly negative charge. In the radical cation state, the ratio of total electron spin densities between P(L) and P(M) is 2:1, although it is 2.5:1 for the pyrrole carbons, 2.2:1 for all porphyrinic carbons, and 4:1 for the pyrrole nitrogen. It is shown that the symmetry break between the electronic structures in the electronic ground state and in the radical cation state is an intrinsic property of the special pair supermolecule, which is particularly attributable to a modification of the structure of P(L). The significant difference in electron density distribution between the ground and radical cation states is explained by an electric polarization effect of the nearby histidine.

  16. A methodology for finding the optimal iteration number of the SIRT algorithm for quantitative Electron Tomography

    Energy Technology Data Exchange (ETDEWEB)

    Okariz, Ana, E-mail: ana.okariz@ehu.es [eMERG, Fisika Aplikatua I Saila, Faculty of Engineering, University of the Basque Country, UPV/EHU, Rafael Moreno “Pitxitxi” Pasealekua 3, 48013 Bilbao (Spain); Guraya, Teresa [eMERG, Departamento de Ingeniería Minera y Metalúrgica y Ciencia de los Materiales, Faculty of Engineering, University of the Basque Country, UPV/EHU, Rafael Moreno “Pitxitxi” Pasealekua 3, 48013 Bilbao (Spain); Iturrondobeitia, Maider [eMERG, Departamento de Expresión Gráfica y Proyectos de Ingeniería, Faculty of Engineering, University of the Basque Country, UPV/EHU, Rafael Moreno “Pitxitxi” Pasealekua 3, 48013 Bilbao (Spain); Ibarretxe, Julen [eMERG, Fisika Aplikatua I Saila, Faculty of Engineering,University of the Basque Country, UPV/EHU, Rafael Moreno “Pitxitxi” Pasealekua 2, 48013 Bilbao (Spain)

    2017-02-15

    The SIRT (Simultaneous Iterative Reconstruction Technique) algorithm is commonly used in Electron Tomography to calculate the original volume of the sample from noisy images, but the results provided by this iterative procedure are strongly dependent on the specific implementation of the algorithm, as well as on the number of iterations employed for the reconstruction. In this work, a methodology for selecting the iteration number of the SIRT reconstruction that provides the most accurate segmentation is proposed. The methodology is based on the statistical analysis of the intensity profiles at the edge of the objects in the reconstructed volume. A phantom which resembles a a carbon black aggregate has been created to validate the methodology and the SIRT implementations of two free software packages (TOMOJ and TOMO3D) have been used. - Highlights: • The non uniformity of the resolution in electron tomography reconstructions has been demonstrated. • An overall resolution for the evaluation of the quality of electron tomography reconstructions has been defined. • Parameters for estimating an overall resolution across the reconstructed volume have been proposed. • The overall resolution of the reconstructions of a phantom has been estimated from the probability density functions. • It has been proven that reconstructions with the best overall resolutions have provided the most accurate segmentations.

  17. Effective atomic number of soft tissue, water and air for interaction of various hadrons, leptons and isotopes of hydrogen.

    Science.gov (United States)

    Kurudirek, Murat

    2017-12-01

    Characterization of soft tissue, water and air in terms of effective atomic number (Zeff) with respect to the interactions of hadrons, leptons and isotopes of hydrogen. Mass collision stopping powers (MCSPs) were calculated first using Bethe formula. Then, these values were used to estimate Zeff using linear-logarithmic interpolation. A scale equation was also used to calculate MCSP. Variation in Zeff, over the 0.5-50 MeV energy range considered, is minimum for muon and pion (π meson) interactions (relative difference [RD] ≤ 7%), while maximum variation has been noticed in Zefffor heavy charged particles, i.e. alpha particle (RD ≤ 26%). The highest values of Zeff were obtained for muon particle, the lightest particle while the minimum values of Zeff were obtained for alpha particle interaction. Except for very low kinetic energies, water equivalence of soft tissue is very satisfactory (RD ≤ 3%). The Zeff of water relative to air was found to be almost constant at high energies. The present results should be valid for especially high energies where the Bethe formula can be applied. This applies to relatively higher energies (>2 MeV) for heavier particles such as alpha particles and applies to relatively lower energies (>0.5 MeV) for lighter particles such as protons. In view of the importance of water equivalence in particle therapy, new data on Zeff in soft tissue, water and air for fundamental particle interaction should be important. Results revealed that soft tissue could be considered as water equivalent for interaction of various fundamental particles.

  18. High Atomic Number Contrast Media Offer Potential for Radiation Dose Reduction in Contrast-Enhanced Computed Tomography.

    Science.gov (United States)

    Roessler, Ann-Christin; Hupfer, Martin; Kolditz, Daniel; Jost, Gregor; Pietsch, Hubertus; Kalender, Willi A

    2016-04-01

    Spectral optimization of x-ray computed tomography (CT) has led to substantial radiation dose reduction in contrast-enhanced CT studies using standard iodinated contrast media. The purpose of this study was to analyze the potential for further dose reduction using high-atomic-number elements such as hafnium and tungsten. As in previous studies, spectra were determined for which the patient dose necessary to provide a given contrast-to-noise ratio (CNR) is minimized. We used 2 different quasi-anthropomorphic phantoms representing the liver cross-section of a normal adult and an obese adult patient with the lateral widths of 360 and 460 mm and anterior-posterior heights of 200 and 300 mm, respectively. We simulated and measured on 2 different scanners with x-ray spectra from 80 to 140 kV and from 70 to 150 kV, respectively. We determined the contrast for iodine-, hafnium-, and tungsten-based contrast media, the noise, and 3-dimensional dose distributions at all available tube voltages by measurements and by simulations. The dose-weighted CNR was determined as optimization parameter. Simulations and measurements were in good agreement regarding their dependence on energy for all parameters investigated. Hafnium provided the best performance for normal and for obese patient phantoms, indicating a dose reduction potential of 30% for normal and 50% for obese patients at 120 kV compared with iodine; this advantage increased further with higher kV values. Dose-weighted CNR values for tungsten were always slightly below the hafnium results. Iodine proved to be the superior choice at voltage values of 80 kV and below. Hafnium and tungsten both seem to be candidates for contrast-medium-enhanced CT of normal and obese adult patients with strongly reduced radiation dose at unimpaired image quality. Computed tomography examinations of obese patients will decrease in dose for higher kV values.

  19. Mechanism of cluster DNA damage repair in response to high-atomic number and energy particles radiation.

    Science.gov (United States)

    Asaithamby, Aroumougame; Chen, David J

    2011-06-03

    Low-linear energy transfer (LET) radiation (i.e., γ- and X-rays) induces DNA double-strand breaks (DSBs) that are rapidly repaired (rejoined). In contrast, DNA damage induced by the dense ionizing track of high-atomic number and energy (HZE) particles is slowly repaired or is irreparable. These unrepaired and/or misrepaired DNA lesions may contribute to the observed higher relative biological effectiveness for cell killing, chromosomal aberrations, mutagenesis, and carcinogenesis in HZE particle irradiated cells compared to those treated with low-LET radiation. The types of DNA lesions induced by HZE particles have been characterized in vitro and usually consist of two or more closely spaced strand breaks, abasic sites, or oxidized bases on opposing strands. It is unclear why these lesions are difficult to repair. In this review, we highlight the potential of a new technology allowing direct visualization of different types of DNA lesions in human cells and document the emerging significance of live-cell imaging for elucidation of the spatio-temporal characterization of complex DNA damage. We focus on the recent insights into the molecular pathways that participate in the repair of HZE particle-induced DSBs. We also discuss recent advances in our understanding of how different end-processing nucleases aid in repair of DSBs with complicated ends generated by HZE particles. Understanding the mechanism underlying the repair of DNA damage induced by HZE particles will have important implications for estimating the risks to human health associated with HZE particle exposure. 2010 Elsevier B.V. All rights reserved.

  20. Electron impact ionization data for atoms and ions. Up-dated in 1998

    Energy Technology Data Exchange (ETDEWEB)

    Tawara, Hiro; Kato, Masa [National Inst. for Fusion Science, Toki, Gifu (Japan)

    1999-02-01

    Ionization cross section data for neutral atoms and (positive and negative) ions have been compiled and shown in a series of figures. The present survey has included those published up to mid-1998. (author)

  1. Intracluster atomic and electronic structural heterogeneities in supported nanoscale metal catalysts

    NARCIS (Netherlands)

    Elsen, A.; Jung, U.; Vila, F.; Li, Y.; Safonova, O.V.; Thomas, R.; Tromp, M.; Rehr, J.J.; Nuzzo, R.G.; Frenkel, A.I.

    2015-01-01

    This work reveals and quantifies the inherent intracluster heterogeneity in the atomic structure and charge distribution present in supported metal catalysts. The results demonstrate that these distributions are pronounced and strongly coupled to both structural and dynamic perturbations. They also

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

    Energy Technology Data Exchange (ETDEWEB)

    Pauly, F.

    2007-02-02

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

  3. Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl

    Science.gov (United States)

    Luo, Hongzhi; Zhu, Zhiyong; Ma, Li; Xu, Shifeng; Zhu, Xiaoxi; Jiang, Chengbao; Xu, Huibin; Wu, Guangheng

    2008-03-01

    The site preference of 3d atoms Y in Mn2YAl (Y = V, Fe, Co) alloys and its influence on their electronic structures and magnetism have been studied by first-principles calculations. The results prove that elements with more valence electrons than Mn tend to enter the A (0, 0, 0) and C (½, ½, ½) sites and elements with fewer electrons prefer the B (¼, ¼, ¼) site (Wyckoff positions). Meanwhile, it is found that for Mn2VAl and Mn2FeAl, a high spin polarization can be obtained whether the Y atom enters the (A, C) or the B site. In particular, Mn2VAl is half-metallic whether it forms the Cu2MnAl type or the Hg2CuTi type of structure. And a 100% spin polarization can be retained even when a 25% Mn-V antisite disorder occurs. This is quite preferable in practical applications. It is also found that the higher-valent element such as Co at the B (¼, ¼, ¼) site has opposite effects and tends to close the energy gap. Finally, a systemic summarization on the electronic and magnetic properties of Mn2YAl (Y = Ti, V, Cr, Mn, Fe and Co) alloys was made. All of them except for Mn2TiAl are predicted as half-metals. The calculated total spin moment is an integral value and increases from -3µB/f.u. for Mn2TiAl to +2µB/f.u. for Mn2CoAl with increasing number of valence electrons. This agrees with the Slater-Pauling curve quite well. All the Mn2YAl alloys studied here are ferrimagnets.

  4. Electron predators are hydrogen atom traps. Effects of aryl groups on N-C(α) bond dissociations of peptide radicals.

    Science.gov (United States)

    Tureček, František

    2010-11-01

    Effects of substituted aryl groups on dissociations of peptide aminoketyl radicals were studied computationally for model tetrapeptide intermediates GXD(•) G where X was a cysteine residue that was derivatized by S-(3-nitrobenzyl), S-(3-cyanobenzyl), S-(3,5-dicyanobenzyl), S-(2,3,4,5,6-pentafluorobenzyl), and S-benzyl groups. The aminoketyl radical was placed within the Asp amide group. Aminoketyl radicals having the S-(3-nitrobenzyl) group were found to undergo spontaneous and highly exothermic migration of the hydroxyl hydrogen atom onto the nitro group in conformers allowing interaction between these groups. Competing reaction channels were investigated for aminoketyl radicals having the S-(3-cyanobenzyl) and S-(3,5-dicyanobenzyl) groups, e.g. H-atom migration to the C and N atoms of the C≡N group, migration to the C-4 position of the phenyl ring, and dissociation of the radical-activated NC(α) bond between the Asp and Gly residues. RRKM kinetic analysis on the combined B3LYP and ROMP2/6-311++G(2d,p) potential energy surface indicated > 99% H-atom transfer to the C≡N group forming a stable iminyl intermediate. The NC(α) bond dissociation was negligible. In contrast, peptides with the S-(2,3,4,5,6-pentafluorobenzyl) and S-benzyl groups showed preferential NC(α) bond dissociation that outcompeted H-atom migration to the C-4 position and fluorine substituents in the phenyl ring. These computational results are used to suggest an alternative mechanism for the quenching effect on electron-based peptide backbone dissociations of benzyl groups with electron-withdrawing substitutents, as reported recently. Copyright © 2010 John Wiley & Sons, Ltd.

  5. K-Shell Photoabsorption and Photoionisation of Trace Elements I. Isoelectronic Sequences With Electron Number 3< or = N < or = 11

    Science.gov (United States)

    Palmeri, P.; Quinet, P.; Mendoza, C.; Bautista, M. A.; Witthoeft, M. C.; Kallman, T. R.

    2016-01-01

    Context. With the recent launching of the Hitomi X-ray space observatory, K lines and edges of chemical elements with low cosmic abundances, namely F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn, can be resolved and used to determine important properties of supernova remnants, galaxy clusters and accreting black holes and neutron stars.Aims. The second stage of the present ongoing project involves the computation of the accurate photoabsorption and photoionisation cross sections required to interpret the X-ray spectra of such trace elements.Methods. Depending on target complexity and computer tractability, ground-state cross sections are computed either with the close-coupling Breit-Pauli R-matrix method or with the autostructure atomic structure code in the isolated-resonance approximation. The intermediate-coupling scheme is used whenever possible. In order to determine a realistic K-edge behaviour for each species, both radiative and Auger dampings are taken into account, the latter being included in the R-matrix formalism by means of an optical potential.Results. Photoabsorption and total and partial photoionisation cross sections are reported for isoelectronic sequences with electron numbers 3 11 as they contribute significantly to the monotonic background of the cross section between the L and K edges. Configurations with 3d orbitals are important in rendering an accurate L edge, but they can be practically neglected in the K-edge region.

  6. The DEPOSIT computer code: Calculations of electron-loss cross-sections for complex ions colliding with neutral atoms

    Science.gov (United States)

    Litsarev, Mikhail S.

    2013-02-01

    A description of the DEPOSIT computer code is presented. The code is intended to calculate total and m-fold electron-loss cross-sections (m is the number of ionized electrons) and the energy T(b) deposited to the projectile (positive or negative ion) during a collision with a neutral atom at low and intermediate collision energies as a function of the impact parameter b. The deposited energy is calculated as a 3D integral over the projectile coordinate space in the classical energy-deposition model. Examples of the calculated deposited energies, ionization probabilities and electron-loss cross-sections are given as well as the description of the input and output data. Program summaryProgram title: DEPOSIT Catalogue identifier: AENP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 8726 No. of bytes in distributed program, including test data, etc.: 126650 Distribution format: tar.gz Programming language: C++. Computer: Any computer that can run C++ compiler. Operating system: Any operating system that can run C++. Has the code been vectorised or parallelized?: An MPI version is included in the distribution. Classification: 2.4, 2.6, 4.10, 4.11. Nature of problem: For a given impact parameter b to calculate the deposited energy T(b) as a 3D integral over a coordinate space, and ionization probabilities Pm(b). For a given energy to calculate the total and m-fold electron-loss cross-sections using T(b) values. Solution method: Direct calculation of the 3D integral T(b). The one-dimensional quadrature formula of the highest accuracy based upon the nodes of the Yacobi polynomials for the cosθ=x∈[-1,1] angular variable is applied. The Simpson rule for the φ∈[0,2π] angular variable is used. The Newton-Cotes pattern of the seventh order

  7. Backscatter dose effects for high atomic number materials being irradiated in the presence of a magnetic field: A Monte Carlo study for the MRI linac.

    Science.gov (United States)

    Ahmad, Syed Bilal; Sarfehnia, Arman; Kim, Anthony; Wronski, Matt; Sahgal, Arjun; Keller, Brian M

    2016-08-01

    To quantify and explain the backscatter dose effects for clinically relevant high atomic number materials being irradiated in the presence of a 1.5 T transverse magnetic field. Interface effects were investigated using Monte Carlo simulation techniques. We used gpumcd (v5.1) and geant4 (v10.1) for this purpose. gpumcd is a commercial software written for the Elekta AB, MRI linac. Dose was scored using gpumcd in cubic voxels of side 1 and 0.5 mm, in two different virtual phantoms of dimensions 20 × 20 × 20 cm and 5 × 5 × 13.3 cm, respectively. A photon beam was generated from a point 143.5 cm away from the isocenter with energy distribution sampled from a histogram representing the true Elekta, MRI linac photon spectrum. A slab of variable thickness and position containing either bone, aluminum, titanium, stainless steel, or one of the two different dental filling materials was inserted as an inhomogeneity in the 20 × 20 × 20 cm phantom. The 5 × 5 × 13.3 cm phantom was used as a clinical test case in order to explain the dose perturbation effects for a head and neck cancer patient. The back scatter dose factor (BSDF) was defined as the ratio of the doses at a given depth with and without the presence of the inhomogeneity. Backscattered electron fluence was calculated at the inhomogeneity interface using geant4. A 1.5 T magnetic field was applied perpendicular to the direction of the beam in both phantoms, identical to the geometry in the Elekta MRI linac. With the application of a 1.5 T magnetic field, all the BSDF's were reduced by 12%-47%, compared to the no magnetic field case. The corresponding backscattered electron fluence at the interface was also reduced by 45%-64%. The reduction in the BSDF at the interface, due to the application of the magnetic field, is manifested in a different manner for each material. In the case of bone, the dose drops at the interface contrary to the expected increase when no magnetic field is applied. In the case of

  8. Heterogeneous Single-Atom Catalyst for Visible-Light-Driven High-Turnover CO2Reduction: The Role of Electron Transfer.

    Science.gov (United States)

    Gao, Chao; Chen, Shuangming; Wang, Ying; Wang, Jiawen; Zheng, Xusheng; Zhu, Junfa; Song, Li; Zhang, Wenkai; Xiong, Yujie

    2018-02-14

    Visible-light-driven conversion of CO 2 into chemical fuels is an intriguing approach to address the energy and environmental challenges. In principle, light harvesting and catalytic reactions can be both optimized by combining the merits of homogeneous and heterogeneous photocatalysts; however, the efficiency of charge transfer between light absorbers and catalytic sites is often too low to limit the overall photocatalytic performance. In this communication, it is reported that the single-atom Co sites coordinated on the partially oxidized graphene nanosheets can serve as a highly active and durable heterogeneous catalyst for CO 2 conversion, wherein the graphene bridges homogeneous light absorbers with single-atom catalytic sites for the efficient transfer of photoexcited electrons. As a result, the turnover number for CO production reaches a high value of 678 with an unprecedented turnover frequency of 3.77 min -1 , superior to those obtained with the state-of-the-art heterogeneous photocatalysts. This work provides fresh insights into the design of catalytic sites toward photocatalytic CO 2 conversion from the angle of single-atom catalysis and highlights the role of charge kinetics in bridging the gap between heterogeneous and homogeneous photocatalysts. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Development of a compact thermal lithium atom beam source for measurements of electron velocity distribution function anisotropy in electron cyclotron resonance plasmas.

    Science.gov (United States)

    Nishioka, T; Shikama, T; Nagamizo, S; Fujii, K; Zushi, H; Uchida, M; Iwamae, A; Tanaka, H; Maekawa, T; Hasuo, M

    2013-07-01

    The anisotropy of the electron velocity distribution function (EVDF) in plasmas can be deduced from the polarization of emissions induced by anisotropic electron-impact excitation. In this paper, we develop a compact thermal lithium atom beam source for spatially resolved measurements of the EVDF anisotropy in electron cyclotron resonance (ECR) plasmas. The beam system is designed such that the ejected beam has a slab shape, and the beam direction is variable. The divergence and flux of the beam are evaluated by experiments and calculations. The developed beam system is installed in an ECR plasma device with a cusp magnetic field, and the LiI 2s-2p emission (670.8 nm) is observed in low-pressure helium plasma. The two-dimensional distributions of the degree and direction of the polarization in the LiI emission are measured by a polarization imaging system. The evaluated polarization distribution suggests the spatial variation of the EVDF anisotropy.

  10. Atomic radical abatement of organic impurities from electron beam deposited metallic structures

    NARCIS (Netherlands)

    Wnuk, J.D.; Gorham, J.M.; Rosenberg, S.G.; Madey, T.E.; Hagen, C.W.; Fairbrother, D.H.

    2010-01-01

    Focused electron beam induced processing (FEBIP) of volatile organometallic precursors has become an effective and versatile method of fabricating metal-containing nanostructures. However, the electron stimulated decomposition process responsible for the growth of these nanostructures traps much of

  11. Quantum Dynamics in Atomic-Fountain Experiments for Measuring the Electric Dipole Moment of the Electron with Improved Sensitivity

    Directory of Open Access Journals (Sweden)

    B. J. Wundt

    2012-11-01

    Full Text Available An improved measurement of the electron electric dipole moment (EDM appears feasible using ground-state alkali atoms in an atomic fountain in which a strong electric field, which couples to a conceivable EDM, is applied perpendicular to the fountain axis. In a practical fountain, the ratio of the atomic tensor Stark shift to the Zeeman shift is a factor μ∼100. We expand the complete time-evolution operator in inverse powers of this ratio; complete results are presented for atoms of total spin F=3, 4, and 5. For a specific set of entangled hyperfine sublevels (coherent states, potential systematic errors enter only as even powers of 1/μ, making the expansion rapidly convergent. The remaining EDM-mimicking effects are further suppressed in a proposed double-differential setup, where the final state is interrogated in a differential laser configuration, and the direction of the strong electric field also is inverted. Estimates of the signal available at existing accelerator facilities indicate that the proposed apparatus offers the potential for a drastic improvement in EDM limits over existing measurements, and for constraining the parameter space of supersymmetric (SUSY extensions of the Standard Model.

  12. StatSTEM: An efficient approach for accurate and precise model-based quantification of atomic resolution electron microscopy images

    Energy Technology Data Exchange (ETDEWEB)

    De Backer, A.; Bos, K.H.W. van den [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Van den Broek, W. [AG Strukturforschung/Elektronenmikroskopie, Institut für Physik, Humboldt-Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Sijbers, J. [iMinds-Vision Lab, University of Antwerp, Universiteitsplein 1, 2610 Wilrijk (Belgium); Van Aert, S., E-mail: sandra.vanaert@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)

    2016-12-15

    An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighbouring columns, enabling the analysis of a large field of view. For this algorithm, the accuracy and precision with which measurements for the atomic column positions and scattering cross-sections from annular dark field (ADF) STEM images can be estimated, has been investigated. The highest attainable precision is reached even for low dose images. Furthermore, the advantages of the model-based approach taking into account overlap between neighbouring columns are highlighted. This is done for the estimation of the distance between two neighbouring columns as a function of their distance and for the estimation of the scattering cross-section which is compared to the integrated intensity from a Voronoi cell. To provide end-users this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license. - Highlights: • An efficient model-based method for quantitative electron microscopy is introduced. • Images are modelled as a superposition of 2D Gaussian peaks. • Overlap between neighbouring columns is taken into account. • Structure parameters can be obtained with the highest precision and accuracy. • StatSTEM, auser friendly program (GNU public license) is developed.

  13. Hydrogen storage and stability properties of Pd-Pt solid-solution nanoparticles revealed via atomic and electronic structure.

    Science.gov (United States)

    Kumara, Loku Singgappulige Rosantha; Sakata, Osami; Kobayashi, Hirokazu; Song, Chulho; Kohara, Shinji; Ina, Toshiaki; Yoshimoto, Toshiki; Yoshioka, Satoru; Matsumura, Syo; Kitagawa, Hiroshi

    2017-11-06

    Bimetallic Pd1-x Pt x solid-solution nanoparticles (NPs) display charging/discharging of hydrogen gas, which has relevance for fuel cell technologies; however, the constituent elements are immiscible in the bulk phase. We examined these material systems using high-energy synchrotron X-ray diffraction, X-ray absorption fine structure and hard X-ray photoelectron spectroscopy techniques. Recent studies have demonstrated the hydrogen storage properties and catalytic activities of Pd-Pt alloys; however, comprehensive details of their structural and electronic functionality at the atomic scale have yet to be reported. Three-dimensional atomic-scale structure results obtained from the pair distribution function (PDF) and reverse Monte Carlo (RMC) methods suggest the formation of a highly disordered structure with a high cavity-volume-fraction for low-Pt content NPs. The NP conduction band features, as extracted from X-ray absorption near-edge spectra at the Pd and Pt L III -edge, suggest that the Pd conduction band is filled by Pt valence electrons. This behaviour is consistent with observations of the hydrogen storage capacity of these NPs. The broadening of the valence band width and the down-shift of the d-band centre away from the Fermi level upon Pt substitution also provided evidence for enhanced stability of the hydride (ΔH) features of the Pd1-x Pt x solid-solution NPs with a Pt content of 8-21 atomic percent.

  14. Atomic resolution imaging of YAlO{sub 3}: Ce in the chromatic and spherical aberration corrected PICO electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Lei [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons, Jülich-Aachen Research Alliance (JARA), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Barthel, Juri [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons, Jülich-Aachen Research Alliance (JARA), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Central Facility for Electron Microscopy, RWTH Aachen University, 52074 Aachen (Germany); Jia, Chun-Lin [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons, Jülich-Aachen Research Alliance (JARA), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); School of Electronic and Information Engineering and State Key Laboratory for Mechanical Behaviour of Materials, Xi' an Jiaotong University, Xi' an 710049 (China); Urban, Knut W., E-mail: k.urban@fz-juelich.de [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons, Jülich-Aachen Research Alliance (JARA), Forschungszentrum Jülich GmbH, 52425 Jülich, (Germany); School of Electronic and Information Engineering and State Key Laboratory for Mechanical Behaviour of Materials, Xi' an Jiaotong University, Xi' an 710049 (China)

    2017-05-15

    Highlights: • First time resolution of 57 pm atom separations by HRTEM with 200 keV electrons. • Quantification of the image spread by absolute matching of experiment and simulation. • An information limit of 52 pm is deduced from the determined image spread. • Substantial deviations from the bulk structure are observed for the ultra-thin sample. - Abstract: The application of combined chromatic and spherical aberration correction in high-resolution transmission electron microscopy enables a significant improvement of the spatial resolution down to 50 pm. We demonstrate that such a resolution can be achieved in practice at 200 kV. Diffractograms of images of gold nanoparticles on amorphous carbon demonstrate corresponding information transfer. The Y atom pairs in [010] oriented yttrium orthoaluminate are successfully imaged together with the Al and the O atoms. Although the 57 pm pair separation is well demonstrated separations between 55 pm and 80 pm are measured. This observation is tentatively attributed to structural relaxations and surface reconstruction in the very thin samples used. Quantification of the resolution limiting effective image spread is achieved based on an absolute match between experimental and simulated image intensity distributions.

  15. Electron transport in dodecylamine capped gold nanocluster films using current sensing atomic force microscope (C-AFM).

    Science.gov (United States)

    Chaudhary, Minakshi; Dey, Shirshendu; Date, Kalyani; Iyyer, S B; Dharmadhikaril, C V

    2009-09-01

    Electron transport across cataphoretically deposited dodecylamine capped gold nanocluster rough films on Si(111) substrate is investigated using current sensing atomic force microscopy. Contact mode images depict uniform deposition of agglomerates of gold nanoparticles. The current images display strong correlation with topographic images. The I-V measurement on a single agglomerate of approximately = 250 nm size at different forces exhibits force dependent threshold voltage. The electron transport from tip to sample is found to be ohmic in contrast to that from sample to tip which, exhibits Fowler-Nordheim behavior up to 35 nN force. At higher forces, the I-V behavior could be attributed to other electron transfer processes such as Schottky/Poole-Frenkel or trapping/detrapping, although no exact mechanism could be identified. The results are discussed in the light of models based on Coulomb blockaded collective charge transport in nanoparticle arrays duly accounting for the potential role of the capping layer.

  16. Mott theory predicted thermoelectric properties based on electronic structure of Bi and Sb atoms substituted PbTe material

    Science.gov (United States)

    Vora-ud, Athorn

    2017-11-01

    In this work, thermoelectric properties of Bi and Sb atoms substituted PbTe material were predicted by Mott theory through electronic structure calculation. This calculation has been carried by the first-principles DV-Xα molecular orbital method based on Hartree-Fock-Slater approximation. The Pb14Te13, Pb13SbTe13 and Pb13BiTe13 small clusters with a cubic rocksalt structure (Fm-3m; 225) were designed to be performed PbTe, Pb0.75Sb0.25Te and Pb0.75Bi0.25Te materials, respectively. The electronic structure showed that the high symmetry crystal structure, spin energy levels, partial spin density of states and electron charge density. The energy gap and Fermi level have been obtained from energy levels and density of state to be evaluated of electrical conductivity and Seebeck coefficient within Mott's theory predication.

  17. Super-micron-scale atomistic simulation for electronic transport with atomic vibration: Unified approach from quantum to classical transport

    Science.gov (United States)

    Ishizeki, Keisuke; Sasaoka, Kenji; Konabe, Satoru; Souma, Satofumi; Yamamoto, Takahiro

    2017-07-01

    We develop a powerful simulation method that can treat electronic transport in a super-micron-scale open system with atomic vibration at finite temperature. As an application of the developed method to realistic materials, we simulate electronic transport in metallic single-walled carbon nanotubes from nanometer scale to micrometer scale at room temperature. Based on the simulation results, we successfully identify two different crossovers, namely, ballistic to diffusive crossover and coherent to incoherent crossover, simultaneously and with equal footing, from which the mean free path and the phase coherence length can be extracted clearly. Moreover, we clarify the scaling behavior of the electrical resistance and the electronic current in the crossover regime.

  18. Quantum-kinetic modeling of electron release in low-energy surface collisions of atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Marbach, Johannes

    2012-09-20

    In this work we present a theoretical description of electron release in the collision of atomic and molecular projectiles with metallic and especially dielectric surfaces. The associated electron yield, the secondary electron emission coefficient, is an important input parameter for numerical simulations of dielectric barrier discharges and other bounded low-temperature gas discharges. The available reference data for emission coefficients is, however, very sparse and often uncertain, especially for molecular projectiles. With the present work we aim to contribute to the filling of these gaps by providing a flexible and easy-to-use model that allows for a convenient calculation of the emission coefficient and related quantities for a wide range of projectile-surface systems and the most dominant reaction channels.

  19. Differential cross sections for the electron impact ionization of Ar (3 p) atoms for equal energy final state electrons

    Science.gov (United States)

    Purohit, Ghanshyam; Singh, Prithvi

    2017-06-01

    The electron-impact ionization of inert gases for asymmetric final state energy sharing conditions has been studied in detail. However, there have been relatively few studies examining equal energy final state electrons. We report in this communication the results of triple differential cross sections (TDCSs) for electron impact ionization of Ar (3 p) for equal energy sharing of the outgoing electrons. We calculate TDCS in the modified distorted wave Born approximation (DWBA) formalism including post collision interaction (PCI) and polarization potential. We compare the results of our calculation with available measurements [Phys. Rev. A 87, 022712 (2013)]. We study the effect of PCI, target polarization on the trends of TDCS for the single ionization of Ar (3 p) targets.

  20. Development of a standard data base for FBR core nuclear design. 10. Reevaluation of atomic number density of JOYO Mk-II core

    Energy Technology Data Exchange (ETDEWEB)

    Numata, Kazuyuki; Sato, Wakaei [Japan Nuclear Cycle Development Inst., Oarai, Ibaraki (Japan). Oarai Engineering Center; Ishikawa, Makoto; Arii, Yoshio [Nuclear Energy System Incorporation, Tokyo (Japan)

    1999-07-01

    The material composition of JOYO Mk-II core components in its initial core was reevaluated as a part of the effort for developing a standard data base for FBR core nuclear design. The special feature of the reevaluation is to treat the decay of Pu-241 isotope, so that the atomic number densities of Pu-241 and Am-241 in fuel assemblies can be exactly evaluated on the initial critical date, Nov. 22nd, 1982. Further, the atomic number densities of other core components were also evaluated to improve the analytical accuracy. Those include the control rods which were not so strictly evaluated in the past, and the dummy fuels and the neutron sources which were not treated in the analytical model so far. The results of the present reevaluation were as follows: (1) The changes of atomic number densities of the major nuclides such as Pu-239, U-235 and U-238 were about {+-}0.2 to 0.3%. On the other hand, the number density of Pu-241, which was the motivation of the present work, was reduced by 12%. From the fact, the number densities in the past analysis might be based on the isotope measurement of the manufacturing point of time without considering the decay of Pu-241. (2) As the other core components, the number densities of control rods and outer reflector-type A were largely improved. (author)