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Sample records for 2d electronic spectra

  1. Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

    SciTech Connect

    Fujihashi, Yuta; Ishizaki, Akihito; Fleming, Graham R.

    2015-06-07

    Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.

  2. An analytic approach to 2D electronic PE spectra of molecular systems

    NASA Astrophysics Data System (ADS)

    Szöcs, V.

    2011-05-01

    The three-pulse photon echo (3 P- PE) spectra of finite molecular systems and simplified line broadening models is presented. The Fourier picture of a heterodyne detected three-pulse rephasing PE signal in the δ-pulse limit of the external field is derived in analytic form. The method includes contributions of one and two-excitonic states and allows direct calculation of Fourier PE spectrogram from corresponding Hamiltonian. As an illustration, the proposed treatment is applied to simple systems, e.g. 2-site two-level system (TLS) and n-site TLS model of photosynthetic unit. The importance of relation between Fourier picture of 3 P- PE dynamics (corresponding to nonzero population time, T) and coherent inter-state coupling is emphasized.

  3. Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes

    SciTech Connect

    Monahan, Daniele M.; Whaley-Mayda, Lukas; Fleming, Graham R.; Ishizaki, Akihito

    2015-08-14

    Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors (S) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small (S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations (S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S. This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

  4. Origin of long-lived oscillations in 2D-spectra of a quantum vibronic model: Electronic versus vibrational coherence

    SciTech Connect

    Plenio, M. B.; Almeida, J.; Huelga, S. F.

    2013-12-21

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in nonlinear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the nonlinear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of oscillatory behaviour using 2D photon echo techniques to corroborate the fundamental importance of the interplay of electronic and vibrational degrees of freedom in the dynamics of light harvesting aggregates.

  5. 2D microwave imaging reflectometer electronics

    SciTech Connect

    Spear, A. G.; Domier, C. W. Hu, X.; Muscatello, C. M.; Ren, X.; Luhmann, N. C.; Tobias, B. J.

    2014-11-15

    A 2D microwave imaging reflectometer system has been developed to visualize electron density fluctuations on the DIII-D tokamak. Simultaneously illuminated at four probe frequencies, large aperture optics image reflections from four density-dependent cutoff surfaces in the plasma over an extended region of the DIII-D plasma. Localized density fluctuations in the vicinity of the plasma cutoff surfaces modulate the plasma reflections, yielding a 2D image of electron density fluctuations. Details are presented of the receiver down conversion electronics that generate the in-phase (I) and quadrature (Q) reflectometer signals from which 2D density fluctuation data are obtained. Also presented are details on the control system and backplane used to manage the electronics as well as an introduction to the computer based control program.

  6. Correlated Electron Phenomena in 2D Materials

    NASA Astrophysics Data System (ADS)

    Lambert, Joseph G.

    In this thesis, I present experimental results on coherent electron phenomena in layered two-dimensional materials: single layer graphene and van der Waals coupled 2D TiSe2. Graphene is a two-dimensional single-atom thick sheet of carbon atoms first derived from bulk graphite by the mechanical exfoliation technique in 2004. Low-energy charge carriers in graphene behave like massless Dirac fermions, and their density can be easily tuned between electron-rich and hole-rich quasiparticles with electrostatic gating techniques. The sharp interfaces between regions of different carrier densities form barriers with selective transmission, making them behave as partially reflecting mirrors. When two of these interfaces are set at a separation distance within the phase coherence length of the carriers, they form an electronic version of a Fabry-Perot cavity. I present measurements and analysis of multiple Fabry-Perot modes in graphene with parallel electrodes spaced a few hundred nanometers apart. Transition metal dichalcogenide (TMD) TiSe2 is part of the family of materials that coined the term "materials beyond graphene". It contains van der Waals coupled trilayer stacks of Se-Ti-Se. Many TMD materials exhibit a host of interesting correlated electronic phases. In particular, TiSe2 exhibits chiral charge density waves (CDW) below TCDW ˜ 200 K. Upon doping with copper, the CDW state gets suppressed with Cu concentration, and CuxTiSe2 becomes superconducting with critical temperature of T c = 4.15 K. There is still much debate over the mechanisms governing the coexistence of the two correlated electronic phases---CDW and superconductivity. I will present some of the first conductance spectroscopy measurements of proximity coupled superconductor-CDW systems. Measurements reveal a proximity-induced critical current at the Nb-TiSe2 interfaces, suggesting pair correlations in the pure TiSe2. The results indicate that superconducting order is present concurrently with CDW in

  7. Infrared and Ultraviolet Spectra of Diborane(6): B2H6 and B2D6.

    PubMed

    Peng, Yu-Chain; Chou, Sheng-Lung; Lo, Jen-Iu; Lin, Meng-Yeh; Lu, Hsiao-Chi; Cheng, Bing-Ming; Ogilvie, J F

    2016-07-21

    We recorded absorption spectra of diborane(6), B2H6 and B2D6, dispersed in solid neon near 4 K in both mid-infrared and ultraviolet regions. For gaseous B2H6 from 105 to 300 nm, we report quantitative absolute cross sections; for solid B2H6 and for B2H6 dispersed in solid neon, we measured ultraviolet absorbance with relative intensities over a wide range. To assign the mid-infrared spectra to specific isotopic variants, we applied the abundance of (11)B and (10)B in natural proportions; we undertook quantum-chemical calculations of wavenumbers associated with anharmonic vibrational modes and the intensities of the harmonic vibrational modes. To aid an interpretation of the ultraviolet spectra, we calculated the energies of electronically excited singlet and triplet states and oscillator strengths for electronic transitions from the electronic ground state. PMID:27351464

  8. Interstellar Electron Density Spectra

    NASA Astrophysics Data System (ADS)

    Lambert, Hendrick Clark

    This study concerns the investigation of the form of the wavenumber spectrum of the Galactic electron density fluctuations through an examination of the scattering of the radio pulses emitted by pulsars as they propagate through the diffuse ionized interstellar gas. A widely used model for the electron density spectrum is based on the simple power-law: Pne(q)∝ q-β, where β = 11/3 is usually assumed, corresponding to Kolmogorov's turbulence spectrum. The simple Kolmogorov model provides satisfactory agreement for observations along many lines of sight; however, major inconsistencies remain. The inconsistencies suggest that an increase in the ratio of the power between the high (10-8[ m]-1≤ q<=10-7[ m]-1) and low (10-13[ m]-1≤ q<=10-12[ m]-1) wavenumbers is needed. This enhancement in the ratio can in turn be achieved by either including an inner scale, corresponding to a dissipation scale for the turbulent cascade, in the Kolmogorov spectrum or by considering steeper spectra. Spectra with spectral exponents β > 4 have been in general rejected based on observations of pulsar refractive scintillations. The special case of β = 4 has been given little attention and is analyzed in detail. Physically, this 'β = 4' model corresponds to the random distribution, both in location and orientation, of discrete objects with relatively sharp boundaries across the line of sight. An outer scale is included in the model to account for the average size of such objects. We compare the predictions of the inner-scale and β = 4 models both with published observations and observations we made as part of this investigation. We conclude that the form of the wavenumber spectrum is dependent on the line of sight. We propose a composite spectrum featuring a uniform background turbulence in presence of randomly distributed discrete objects, as modeled by the β = model.

  9. 2D electron cyclotron emission imaging at ASDEX Upgrade (invited)

    SciTech Connect

    Classen, I. G. J.; Boom, J. E.; Vries, P. C. de; Suttrop, W.; Schmid, E.; Garcia-Munoz, M.; Schneider, P. A.; Tobias, B.; Domier, C. W.; Luhmann, N. C. Jr.; Donne, A. J. H.; Jaspers, R. J. E.; Park, H. K.; Munsat, T.

    2010-10-15

    The newly installed electron cyclotron emission imaging diagnostic on ASDEX Upgrade provides measurements of the 2D electron temperature dynamics with high spatial and temporal resolution. An overview of the technical and experimental properties of the system is presented. These properties are illustrated by the measurements of the edge localized mode and the reversed shear Alfven eigenmode, showing both the advantage of having a two-dimensional (2D) measurement, as well as some of the limitations of electron cyclotron emission measurements. Furthermore, the application of singular value decomposition as a powerful tool for analyzing and filtering 2D data is presented.

  10. 2-D Imaging of Electron Temperature in Tokamak Plasmas

    SciTech Connect

    T. Munsat; E. Mazzucato; H. Park; C.W. Domier; M. Johnson; N.C. Luhmann Jr.; J. Wang; Z. Xia; I.G.J. Classen; A.J.H. Donne; M.J. van de Pol

    2004-07-08

    By taking advantage of recent developments in millimeter wave imaging technology, an Electron Cyclotron Emission Imaging (ECEI) instrument, capable of simultaneously measuring 128 channels of localized electron temperature over a 2-D map in the poloidal plane, has been developed for the TEXTOR tokamak. Data from the new instrument, detailing the MHD activity associated with a sawtooth crash, is presented.

  11. THz devices based on 2D electron systems

    NASA Astrophysics Data System (ADS)

    Xing, Huili Grace; Yan, Rusen; Song, Bo; Encomendero, Jimy; Jena, Debdeep

    2015-05-01

    In two-dimensional electron systems with mobility on the order of 1,000 - 10,000 cm2/Vs, the electron scattering time is about 1 ps. For the THz window of 0.3 - 3 THz, the THz photon energy is in the neighborhood of 1 meV, substantially smaller than the optical phonon energy of solids where these 2D electron systems resides. These properties make the 2D electron systems interesting as a platform to realize THz devices. In this paper, I will review 3 approaches investigated in the past few years in my group toward THz devices. The first approach is the conventional high electron mobility transistor based on GaN toward THz amplifiers. The second approach is to employ the tunable intraband absorption in 2D electron systems to realize THz modulators, where I will use graphene as a model material system. The third approach is to exploit plasma wave in these 2D electron systems that can be coupled with a negative differential conductance element for THz amplifiers/sources/detectors.

  12. High-resolution 2D NMR spectra in inhomogeneous fields via 3D acquisition

    NASA Astrophysics Data System (ADS)

    Lin, Yanqin; Wei, Zhiliang; Zhang, Liandi; Lin, Liangjie; Chen, Zhong

    2014-04-01

    High-resolution nuclear magnetic resonance (NMR) spectroscopy plays an important role in chemical studies. Here, a pulse sequence, based on coherence transfer module of tracking differences of precession frequencies of two spins and spin echo module, is proposed to obtain two dimension (2D) high-resolution NMR spectra via 3D acquisition under large field inhomogeneity. The proposed scheme composes of simple hard pulses and rectangle gradients. Resulting 2D spectra exhibit chemical shift differences and J coupling splittings in two orthogonal dimensions. The method developed here may offer a promising way for in situ high-resolution NMR studies on combinatorial chemistry.

  13. RADON and DIRPOWER: Projection software for 2-D Fourier power spectra

    NASA Astrophysics Data System (ADS)

    Prince, Christopher M.

    1993-07-01

    Two-dimensional (2-D) Fourier analysis provides a method for spatial analysis of rock fabrics in thin section. RADON and DIRPOWER are analytical aids designed to create projections of 2-D real-valued functions, including 2-D Fourier power spectra. RADON is used to create parallel projections, projecting the power spectrum towards a line oriented at any angle relative to the spectrum. It provides an "edge-on" view of the power spectrum. DIRPOWER is used to create a Mean Directional Power Spectrum (MDPS), a circular projection used to assess the direction and degree of orientation within rock fabrics.

  14. Two-dimensional (2D) correlation coefficient analyses of heavily overlapped near-infrared spectra.

    PubMed

    Sasić, Slobodan; Sato, Harumi; Shimoyama, Masahiko; Ozaki, Yukihiro

    2005-05-01

    Two-dimensional (2D) correlation coefficient analysis is employed to classify and characterize spectral variations among heavily overlapped near-infrared spectra of pellets and films of three kinds of polyethylene (PE), high-density (HD), low density (LD), and linear low-density (LLD) polyethylene, and five kinds of ivory signature seals. The sample-sample (SS) 2D correlation maps are used for classification while the wavenumber-wavenumber (WW) 2D correlation maps are used for determining spectral variation among the above materials. Both correlation maps are obtained by multiplying the original data with themselves. It is found that the NIR spectra of pellets and films of HD PE are clearly different from those of LD PE and LLD PE, while the NIR spectra of five kinds of ivory seals yield easily discernable squares in the SS correlation maps. The background variation is thought to be behind the differentiation of the PE samples because the WW correlation maps do not indicate appearance of new bands. The correlation results are compared with those of principal component analysis (PCA). This study is a novel application of 2D correlation coefficient analysis which reveals that a comprehensive description of demanding spectral systems is achievable by utterly simple mathematical means because 2D correlation maps are obtained via a single mathematical operation.

  15. Transport Experiments on 2D Correlated Electron Physics in Semiconductors

    SciTech Connect

    Tsui, Daniel

    2014-03-24

    This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.

  16. Laser probe for measuring 2-D wave slope spectra of ocean capillary waves.

    PubMed

    Palm, C S; Anderson, R C; Reece, A M

    1977-04-01

    A laser-optical instrument for use in determining the 2-D wave slope spectrum of ocean capillary waves is described. The instrument measures up to a 35 degrees tip angle of the surface normal by measuring the position of a refracted laser beam directed vertically upward through a water surface. A telescope, a continuous 2-D Schottky barrier photodiode, and a pair of analog dividers render the signals independent of water height and insensitive to laser beam intensity fluctuations. Calibration is performed entirely in the laboratory before field use. Sample records and wave slope spectra are shown for 1-D wave tank tests and for 2-D ocean tests. These are presented along with comparison spectra for calm and choppy water conditions. A mechanical wave follower was used to adjust the instrument position in the presence of large ocean swell and tides. PMID:20168638

  17. Progress in Understanding the Infrared Spectra of He- and Ne-C_2D_2

    NASA Astrophysics Data System (ADS)

    Moazzen-Ahmadi, Nasser; McKellar, Bob

    2014-06-01

    Infrared spectra of He-C_2H_2 were recorded around 1990 in Roger Miller's lab, but detailed rotational assignment was apparently not possible even with the help of theoretical predictions. So there were no published experimental spectra of helium-acetylene van der Waals complexes until our recent work on He-C_2D_2 in the νb{3} region (˜2440 wn). The problem is that this complex lies close to the free rotor limit, so that most of the intensity in the spectrum piles up in tangles of closely spaced lines located close to the monomer rotational transitions, R(0), P(1), etc. Our previous He-C_2D_2 assignments were limited to the R(0) region, that is, the j = 1 ← 0 subband, where j represents C_2D_2 rotation. Here, we extend the analysis to j = 0 ← 1 and 2 ← 1 transitions with the help of new spectra obtained using a tunable OPO laser probe and a cooled supersonic jet nozzle. These subbands are weaker, not only because of the Boltzmann factor, but also the 2:1 nuclear spin statistics of j" = even:odd C_2D_2 levels. Moreover, the j = 0 ← 1 subband is overlapped by strong (C_2D_2)_2 transitions. We use a term value approach, obtaining a self-consistent set of ``experimental" energy levels which can be directly compared with theory or fitted in terms of a Coriolis model. Challenges also arise with Ne-C_2D_2, which is not quite so close to the free rotor limit, but still has many overlapping lines. Insights gained here help in assigning the tricky R(1) region for Ne-C_2D_2. M. Rezaei, N. Moazzen-Ahmadi, A.R.W. McKellar, B. Fernández, and D. Farrelly, Mol. Phys. 110, 2743 (2012).

  18. Spatially Resolved Synthetic Spectra from 2D Simulations of Stainless Steel Wire Array Implosions

    SciTech Connect

    Clark, R. W.; Giuliani, J. L.; Thornhill, J. W.; Chong, Y. K.; Dasgupta, A.; Davis, J.

    2009-01-21

    A 2D radiation MHD model has been developed to investigate stainless steel wire array implosion experiments on the Z and refurbished Z machines. This model incorporates within the Mach2 MHD code a self-consistent calculation of the non-LTE kinetics and ray trace based radiation transport. Such a method is necessary in order to account for opacity effects in conjunction with ionization kinetics of K-shell emitting plasmas. Here the model is used to investigate multi-dimensional effects of stainless steel wire implosions. In particular, we are developing techniques to produce non-LTE, axially and/or radially resolved synthetic spectra based upon snapshots of our 2D simulations. Comparisons between experimental spectra and these synthetic spectra will allow us to better determine the state of the experimental pinches.

  19. Quantum Oscillations in an Interfacial 2D Electron Gas.

    SciTech Connect

    Zhang, Bingop; Lu, Ping; Liu, Henan; Lin, Jiao; Ye, Zhenyu; Jaime, Marcelo; Balakirev, Fedor F.; Yuan, Huiqiu; Wu, Huizhen; Pan, Wei; Zhang, Yong

    2016-01-01

    Recently, it has been predicted that topological crystalline insulators (TCIs) may exist in SnTe and Pb1-xSnxTe thin films [1]. To date, most studies on TCIs were carried out either in bulk crystals or thin films, and no research activity has been explored in heterostructures. We present here the results on electronic transport properties of the 2D electron gas (2DEG) realized at the interfaces of PbTe/ CdTe (111) heterostructures. Evidence of topological state in this interfacial 2DEG was observed.

  20. C2D Spitzer-IRS spectra of disks around T Tauri stars. V. Spectral decomposition

    NASA Astrophysics Data System (ADS)

    Olofsson, J.; Augereau, J.-C.; van Dishoeck, E. F.; Merín, B.; Grosso, N.; Ménard, F.; Blake, G. A.; Monin, J.-L.

    2010-09-01

    Context. Dust particles evolve in size and lattice structure in protoplanetary disks, due to coagulation, fragmentation and crystallization, and are radially and vertically mixed in disks due to turbulent diffusion and wind/radiation pressure forces. Aims: This paper aims at determining the mineralogical composition and size distribution of the dust grains in planet forming regions of disks around a statistical sample of 58 T Tauri stars observed with Spitzer/IRS as part of the Cores to Disks (c2d) Legacy Program. Methods: We present a spectral decomposition model, named “B2C”, that reproduces the IRS spectra over the full spectral range (5-35 μm). The model assumes two dust populations: a warm component responsible for the 10 μm emission arising from the disk inner regions (≲1 AU) and a colder component responsible for the 20-30 μm emission, arising from more distant regions (≲10 AU). The fitting strategy relies on a random exploration of parameter space coupled with a Bayesian inference method. Results: We show evidence for a significant size distribution flattening in the atmospheres of disks compared to the typical MRN distribution, providing an explanation for the usual flat, boxy 10 μm feature profile generally observed in T Tauri star spectra. We reexamine the crystallinity paradox, observationally identified by Olofsson et al. (2009 , A&A, 507, 327), and we find a simultaneous enrichment of the crystallinity in both the warm and cold regions, while grain sizes in both components are uncorrelated. We show that flat disks tend to have larger grains than flared disk. Finally our modeling results do not show evidence for any correlations between the crystallinity and either the star spectral type, or the X-ray luminosity (for a subset of the sample). Conclusions: The size distribution flattening may suggests that grain coagulation is a slightly more effective process than fragmentation (helped by turbulent diffusion) in disk atmospheres, and that

  1. The 2dF Galaxy Redshift Survey: spectra and redshifts

    NASA Astrophysics Data System (ADS)

    Colless, Matthew; Dalton, Gavin; Maddox, Steve; Sutherland, Will; Norberg, Peder; Cole, Shaun; Bland-Hawthorn, Joss; Bridges, Terry; Cannon, Russell; Collins, Chris; Couch, Warrick; Cross, Nicholas; Deeley, Kathryn; De Propris, Roberto; Driver, Simon P.; Efstathiou, George; Ellis, Richard S.; Frenk, Carlos S.; Glazebrook, Karl; Jackson, Carole; Lahav, Ofer; Lewis, Ian; Lumsden, Stuart; Madgwick, Darren; Peacock, John A.; Peterson, Bruce A.; Price, Ian; Seaborne, Mark; Taylor, Keith

    2001-12-01

    The 2dF Galaxy Redshift Survey (2dFGRS) is designed to measure redshifts for approximately 250000 galaxies. This paper describes the survey design, the spectroscopic observations, the redshift measurements and the survey data base. The 2dFGRS uses the 2dF multifibre spectrograph on the Anglo-Australian Telescope, which is capable of observing 400 objects simultaneously over a 2° diameter field. The source catalogue for the survey is a revised and extended version of the APM galaxy catalogue, and the targets are galaxies with extinction-corrected magnitudes brighter than bJ=19.45. The main survey regions are two declination strips, one in the southern Galactic hemisphere spanning 80°×15° around the SGP, and the other in the northern Galactic hemisphere spanning 75°×10° along the celestial equator; in addition, there are 99 fields spread over the southern Galactic cap. The survey covers 2000deg2 and has a median depth of z=0.11. Adaptive tiling is used to give a highly uniform sampling rate of 93 per cent over the whole survey region. Redshifts are measured from spectra covering 3600-8000Å at a two-pixel resolution of 9.0Å and a median S/N of 13pixel-1. All redshift identifications are visually checked and assigned a quality parameter Q in the range 1-5 Q>=3 redshifts are 98.4 per cent reliable and have an rms uncertainty of 85kms-1. The overall redshift completeness for Q>=3 redshifts is 91.8 per cent, but this varies with magnitude from 99 per cent for the brightest galaxies to 90 per cent for objects at the survey limit. The 2dFGRS data base is available on the World Wide Web at http://www.mso.anu.edu.au/2dFGRS.

  2. Electron dynamics and valley relaxation in 2D semiconductors

    NASA Astrophysics Data System (ADS)

    Gundogdu, Kenan

    2015-03-01

    Single layer transition metal dichalcogenides are 2D semiconducting systems with unique electronic band structure. Two-valley energy bands along with strong spin-orbital coupling lead to valley dependent career spin polarization, which is the basis for recently proposed valleytronic applications. Since the durations of valley population provide the time window in which valley specific processes take place, it is an essential parameter for developing valleytronic devices. These systems also exhibit unusually strong many body affects, such as strong exciton and trion binding, due to reduced dielectric screening of Coulomb interactions. But there is not much known about the impact of strong many particle correlations on spin and valley polarization dynamics. Here we report direct measurements of ultrafast valley specific relaxation dynamics in single layer MoS2 and WS2. We found that excitonic many body interactions significantly contribute to the relaxation process. Biexciton formation reveals hole valley spin relaxation time. Our results also suggest initial fast intervalley electron scattering and electron spin relaxation leads to loss of electron valley polarization, which then facilitates hole valley relaxation via excitonic spin exchange interaction.

  3. Use of continuous optimization methods to find carbon links in 2D INADEQUATE spectra

    NASA Astrophysics Data System (ADS)

    Anand, Christopher Kumar; Bain, Alex D.; Watson, Sean C.

    2011-05-01

    The 2-D INADEQUATE experiment is a useful experiment for determining carbon structures of organic molecules, which is known for having low signal-to-noise ratios. A non-linear optimization method for solving low-signal spectra resulting from this experiment is introduced to compensate. The method relies on the peak locations defined by the INADEQUATE experiment to create boxes around these areas and measure the signal in each. By measuring pairs of these boxes and applying penalty functions that represent a priori information, we are able to quickly and reliably solve spectra with an acquisition time approximately a quarter of that required by traditional methods. Examples are shown using the spectrum of sucrose.

  4. The separation of overlapping transitions in β-carotene with broadband 2D electronic spectroscopy

    NASA Astrophysics Data System (ADS)

    Calhoun, Tessa R.; Davis, Jeffrey A.; Graham, Matthew W.; Fleming, Graham R.

    2012-01-01

    Broadband 2D electronic spectroscopy is applied to β-carotene, revealing new insight into the excited state dynamics of carotenoids by exploring the full energetic range encompassing the S0→S2 and S1→S1n transitions at 77 K. Multiple signals are observed in the regime associated with the proposed S∗ state and isolated through separate analysis of rephasing and nonrephasing contributions. Peaks in rephasing pathways display dynamic lineshapes characteristic of coupling to high energy vibrational modes, and simulation with a simple model supports their assignment to impulsive stimulated Raman scattering. A signal persisting beyond 10 ps in the nonrephasing spectra is still under investigation.

  5. Observed and simulated power spectra of kinetic and magnetic energy retrieved with 2D inversions

    NASA Astrophysics Data System (ADS)

    Danilovic, S.; Rempel, M.; van Noort, M.; Cameron, R.

    2016-10-01

    Context. Information on the origin of internetwork magnetic field is hidden at the smallest spatial scales. Aims: We try to retrieve the power spectra with certainty to the highest spatial frequencies allowed by current instrumentation. Methods: To accomplish this, we use a 2D inversion code that is able to recover information up to the instrumental diffraction limit. Results: The retrieved power spectra have shallow slopes that extend further down to much smaller scales than has been found before. They do not seem to show any power law. The observed slopes at subgranular scales agree with those obtained from recent local dynamo simulations. Small differences are found for the vertical component of kinetic energy that suggest that observations suffer from an instrumental effect that is not taken into account. Conclusions: Local dynamo simulations quantitatively reproduce the observed magnetic energy power spectra on the scales of granulation down to the resolution limit of Hinode/SP, within the error bars inflicted by the method used and the instrumental effects replicated.

  6. A simplified concentration series to produce a pair of 2D asynchronous spectra based on the DAOSD approach

    NASA Astrophysics Data System (ADS)

    Kang, Xiaoyan; He, Anqi; Guo, Ran; Zhai, Yanjun; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

    2016-11-01

    We propose a substantially simplified approach to construct a pair of 2D asynchronous spectra based on the DAOSD approach proposed in our previous papers. By using a new concentration series, only three 1D spectra are used to generate a pair of 2D correlation spectra together with two reference spectra. By using this method, the previous problem of labor intensive traditional DAOSD approach has been successfully addressed. We apply the new approach to characterize intermolecular interaction between acetonitrile and butanone dissolved in carbon tetrachloride. The existence of intermolecular interaction between the two solutes can be confirmed by the presence of a cross peak in the resultant 2D IR spectra. In addition, the absence of cross peak around (2254, 2292) in Ψbutanone provides another experimental evidence to reveal the intrinsic relationship between the Ctbnd N stretching band and an overtone band (δCH3+νC-C).

  7. Differential Analysis of 2D NMR Spectra: New Natural Products from a Pilot-Scale Fungal Extract Library

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Using a newly developed protocol for the differential analysis of arrays of 2D NMR spectra, we were able to rapidly identify two previously unreported indole alkaloids from a library of unfractionated fungal extracts. Differential analyses of NMR spectra thus constitute an effective tool for the non...

  8. Energy-filtered Electron Transport Structures for Low-power Low-noise 2-D Electronics

    PubMed Central

    Pan, Xuan; Qiu, Wanzhi; Skafidas, Efstratios

    2016-01-01

    In addition to cryogenic techniques, energy filtering has the potential to achieve high-performance low-noise 2-D electronic systems. Assemblies based on graphene quantum dots (GQDs) have been demonstrated to exhibit interesting transport properties, including resonant tunnelling. In this paper, we investigate GQDs based structures with the goal of producing energy filters for next generation lower-power lower-noise 2-D electronic systems. We evaluate the electron transport properties of the proposed GQD device structures to demonstrate electron energy filtering and the ability to control the position and magnitude of the energy passband by appropriate device dimensioning. We also show that the signal-to-thermal noise ratio performance of the proposed nanoscale device can be modified according to device geometry. The tunability of two-dimensional GQD structures indicates a promising route for the design of electron energy filters to produce low-power and low-noise electronics. PMID:27796343

  9. Investigation on the spectral properties of 2D asynchronous fluorescence spectra generated by using variable excitation wavelengths as a perturbation

    NASA Astrophysics Data System (ADS)

    Wang, Jingdan; He, Anqi; Guo, Ran; Wei, Yongju; Feng, Juan; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

    2016-11-01

    Properties of 2D asynchronous spectra generated from a series of fluorescence emission spectra are investigated. Variable excitation wavelengths are utilized as an external perturbation. Based on the results of mathematical analysis and computer simulation, we find that no cross peak will be produced on the 2D asynchronous spectrum if the fluorescent solute under investigation occurs in a single micro-environment. The observation of cross peaks implies that the fluorescent molecule may occur in different micro-environments in a solution. Based on these results, we use 2D asynchronous spectra to investigate the emission spectra of anthracene dissolved in cyclohexane. When the concentration of anthracene is low, no cross peak is produced in the resultant 2D asynchronous spectrum, confirming that anthracene is dissolved as single molecule in the solution. As the concentration elevated, cross peaks appear in the corresponding 2D asynchronous spectra. A plausible explanation of this phenomenon is that anthracene may undergo aggregation via π-π interaction or π-C-H interaction.

  10. Optical Signatures from Magnetic 2-D Electron Gases in High Magnetic Fields to 60 Tesla

    SciTech Connect

    Crooker, S.A.; Kikkawa, J.M.; Awschalom, D.D.; Smorchikova, I.P.; Samarth, N.

    1998-11-08

    We present experiments in the 60 Tesla Long-Pulse magnet at the Los Alamos National High Magnetic Field Lab (NHMFL) focusing on the high-field, low temperature photoluminescence (PL) from modulation-doped ZnSe/Zn(Cd,Mn)Se single quantum wells. High-speed charge-coupled array detectors and the long (2 second) duration of the magnet pulse permit continuous acquisition of optical spectra throughout a single magnet shot. High-field PL studies of the magnetic 2D electron gases at temperatures down to 350mK reveal clear intensity oscillations corresponding to integer quantum Hall filling factors, from which we determine the density of the electron gas. At very high magnetic fields, steps in the PL energy are observed which correspond to the partial unlocking of antiferromagnetically bound pairs of Mn2+ spins.

  11. MATCAKE: a flexible toolbox for 2D NMR spectra integration by CAKE algorithm

    NASA Astrophysics Data System (ADS)

    Romano, Rocco; Acernese, Fausto; Vilasi, Silvia; Paris, Debora; Motta, Andrea; Barone, Fabrizio

    2011-04-01

    MatCAKE (www.cake.unisa.it) is a toolbox for integrating 2D NMR spectra by the CAKE (Monte CArlo peaK volume Estimation)1 algorithm within the Matlab environment (www.mathworks.com). Quantitative information from multidimensional NMR experiments can be obtained by peak volume integration. The standard procedure (selection of a region around the chosen peak and addition of all values) is often biased by poor peak definition because of peak overlap. CAKE is a simple algorithm designed for volume integration of (partially) overlapping peaks. Assuming the axial symmetry of two-dimensional NMR peaks, as it occurs in NOESY and TOCSY when Lorentz-Gauss transformation of the signals is carried out, CAKE estimates the peak volume by multiplying a volume fraction by a factor R. It represents a proportionality ratio between the total and the fractional volume, which is identified as a slice in an exposed region of the overlapping peaks. The volume fraction is obtained via Monte Carlo Hit-or-Miss technique, which proved to be the most efficient because of the small region and the limited number of points within the selected area. Due to the large number of software packages available for processing nuclear magnetic resonance data, MatCAKE is designed just for implementing the new CAKE algorithm. In MatCAKe, in fact, only already processed bidimensional spectra are imported and, at the moment, the only volume integration (by CAKE and by the most simple standard procedure) are allowed. MatCAKE is a free software at disposal for the scientific community and can be obtained on line at the web address cake.unisa.it.

  12. Disentangling electronic and vibronic coherences in two-dimensional echo spectra.

    PubMed

    Kreisbeck, Christoph; Kramer, Tobias; Aspuru-Guzik, Alán

    2013-08-15

    The prevalence of long-lasting oscillatory signals in two-dimensional (2D) echo spectroscopy of light-harvesting complexes has led to a search for possible mechanisms. We investigate how two causes of oscillatory signals are intertwined: (i) electronic coherences supporting delocalized wavelike motion and (ii) narrow bands in the vibronic spectral density. To disentangle the vibronic and electronic contributions, we introduce a time-windowed Fourier transform of the signal amplitude. We find that 2D spectra can be dominated by excitations of pathways which are absent in excitonic energy transport. This leads to an underestimation of the lifetime of electronic coherences by 2D spectra.

  13. Two-dimensional electronic-vibrational spectra: modeling correlated electronic and nuclear motion.

    PubMed

    Terenziani, F; Painelli, A

    2015-05-21

    We calculate 2D electronic-vibrational (2D-EV) spectra of solvated organic dyes modeled in terms of a reduced set of electronic diabatic states (the essential states) non-adiabatically coupled to molecular vibrations. An effective overdamped coordinate, whose dynamics is described by the Smoluchowski diffusion equation, accounts for polar solvation. Results are discussed for two dyes with distinctively different spectroscopic behavior: 4-(dicyanomethylene)-2-methyl-6-(4-dimethylaminostyryl)-4H-pyran (DCM) and 8-(N,N-dibutylamino)-2-azachrysene (AAC). Linear absorption and fluorescence spectra of DCM are well reproduced based on a minimal two-state model. The same model leads to 2D-EV spectra in good agreement with the recent experimental data reported by Oliver and coworkers for DCM in DMSO. In contrast, linear spectra of AAC show a subtle interplay between a locally-excited (LE) and a charge-transfer (CT) excitation, calling for a three-state model. Calculated 2D-EV spectra for AAC show a qualitatively different behavior, demonstrating that the experimental data for DCM do not support a LE/CT interplay. This resolves the long-lasting discussion about the nature of low-lying excitations of DCM in favor of the simplest picture. PMID:25912698

  14. Development of 2D band-target entropy minimization and application to the deconvolution of multicomponent 2D nuclear magnetic resonance spectra.

    PubMed

    Guo, Liangfeng; Wiesmath, Anette; Sprenger, Peter; Garland, Marc

    2005-03-15

    Spectral reconstruction from multicomponent spectroscopic data is the frequent primary goal in chemical system identification and exploratory chemometric studies. Various methods and techniques have been reported in the literature. However, few algorithms/methods have been devised for spectral recovery without the use of any a priori information. In the present studies, a higher dimensional entropy minimization method based on the BTEM algorithm (Widjaja, E.; Li, C.; Garland, M. Organometallics 2002, 21, 1991-1997.) and related techniques were extended to large-scale arrays, namely, 2D NMR spectroscopy. The performance of this novel method had been successfully verified on various real experimental mixture spectra from a series of randomized 2D NMR mixtures (COSY NMR and HSQC NMR). With the new algorithm and raw multicomponent NMR alone, it was possible to reconstruct the pure spectroscopic patterns and calculate the relative concentration of each species without recourse to any libraries or any other a priori information. The potential advantages of this novel algorithm and its implications for general chemical system identification of unknown mixtures are discussed. PMID:15762569

  15. Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

    DOE PAGES

    Burris, Paul C.; Laage, Damien; Thompson, Ward H.

    2016-05-20

    Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this Paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is usedmore » to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. Lastly, the simulated spectra indicate that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.« less

  16. Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets

    NASA Astrophysics Data System (ADS)

    Ramesh, S.; Marutheeswaran, S.; Ramaclus, Jerald V.; Paul, Dolon Chapa

    2014-12-01

    Metal nitride nanosheets has attracted remarkable importance in surface catalysis due to its characteristic ionic nature. In this paper, using density functional theory, we investigate geometric stability and electronic properties of hydrogenated Icosagen nitride nanosheets. Binding energy of the sheets reveals hydrogenation is providing more stability. Band structure of the hydrogenated sheets is found to be n-type semiconductor. Partial density of states shows metals (B, Al, Ga and In) and its hydrogens dominating in the Fermi region. Mulliken charge analysis indications that hydrogenated nanosheets are partially hydridic surface nature except boron nitride.

  17. Electronic spectra of semiconductor nanocrystals

    SciTech Connect

    Alivisatos, A.P.

    1993-12-31

    Semiconductor nanocrystals smaller than the bulk exciton show substantial quantum confinement effects. Recent experiments including Stark effect, resonance Raman, valence band photoemission, and near edge X-ray adsorption will be used to put together a picture of the nanocrystal electronic states.

  18. Broadband 7-fs diffractive-optic-based 2D electronic spectroscopy using hollow-core fiber compression.

    PubMed

    Ma, Xiaonan; Dostál, Jakub; Brixner, Tobias

    2016-09-01

    We demonstrate noncollinear coherent two-dimensional (2D) electronic spectroscopy for which broadband pulses are generated in an argon-filled hollow-core fiber pumped by a 1-kHz Ti:Sapphire laser. Compression is achieved to 7 fs duration (TG-FROG) using dispersive mirrors. The hollow fiber provides a clean spatial profile and smooth spectral shape in the 500-700 nm region. The diffractive-optic-based design of the 2D spectrometer avoids directional filtering distortions and temporal broadening from time smearing. For demonstration we record data of cresyl-violet perchlorate in ethanol and use phasing to obtain broadband absorptive 2D spectra. The resulting quantum beating as a function of population time is consistent with literature data. PMID:27607681

  19. 2D electron cyclotron emission imaging at ASDEX Upgrade (invited)a)

    NASA Astrophysics Data System (ADS)

    Classen, I. G. J.; Boom, J. E.; Suttrop, W.; Schmid, E.; Tobias, B.; Domier, C. W.; Luhmann, N. C.; Donné, A. J. H.; Jaspers, R. J. E.; de Vries, P. C.; Park, H. K.; Munsat, T.; García-Muñoz, M.; Schneider, P. A.

    2010-10-01

    The newly installed electron cyclotron emission imaging diagnostic on ASDEX Upgrade provides measurements of the 2D electron temperature dynamics with high spatial and temporal resolution. An overview of the technical and experimental properties of the system is presented. These properties are illustrated by the measurements of the edge localized mode and the reversed shear Alfvén eigenmode, showing both the advantage of having a two-dimensional (2D) measurement, as well as some of the limitations of electron cyclotron emission measurements. Furthermore, the application of singular value decomposition as a powerful tool for analyzing and filtering 2D data is presented.

  20. Sensitivity of Cosmic-Ray Proton Spectra to the Low-wavenumber Behavior of the 2D Turbulence Power Spectrum

    NASA Astrophysics Data System (ADS)

    Engelbrecht, N. E.; Burger, R. A.

    2015-12-01

    In this study, a novel ab initio cosmic ray (CR) modulation code that solves a set of stochastic transport equations equivalent to the Parker transport equation, and that uses output from a turbulence transport code as input for the diffusion tensor, is introduced. This code is benchmarked with a previous approach to ab initio modulation. The sensitivity of computed galactic CR proton spectra at Earth to assumptions made as to the low-wavenumber behavior of the two-dimensional (2D) turbulence power spectrum is investigated using perpendicular mean free path expressions derived from two different scattering theories. Constraints on the low-wavenumber behavior of the 2D power spectrum are inferred from the qualitative comparison of computed CR spectra with spacecraft observations at Earth. Another key difference from previous studies is that observed and inferred CR intensity spectra at 73 AU are used as boundary spectra instead of the usual local interstellar spectrum. Furthermore, the results presented here provide a tentative explanation as to the reason behind the unusually high galactic proton intensity spectra observed in 2009 during the recent unusual solar minimum.

  1. SENSITIVITY OF COSMIC-RAY PROTON SPECTRA TO THE LOW-WAVENUMBER BEHAVIOR OF THE 2D TURBULENCE POWER SPECTRUM

    SciTech Connect

    Engelbrecht, N. E.; Burger, R. A.

    2015-12-01

    In this study, a novel ab initio cosmic ray (CR) modulation code that solves a set of stochastic transport equations equivalent to the Parker transport equation, and that uses output from a turbulence transport code as input for the diffusion tensor, is introduced. This code is benchmarked with a previous approach to ab initio modulation. The sensitivity of computed galactic CR proton spectra at Earth to assumptions made as to the low-wavenumber behavior of the two-dimensional (2D) turbulence power spectrum is investigated using perpendicular mean free path expressions derived from two different scattering theories. Constraints on the low-wavenumber behavior of the 2D power spectrum are inferred from the qualitative comparison of computed CR spectra with spacecraft observations at Earth. Another key difference from previous studies is that observed and inferred CR intensity spectra at 73 AU are used as boundary spectra instead of the usual local interstellar spectrum. Furthermore, the results presented here provide a tentative explanation as to the reason behind the unusually high galactic proton intensity spectra observed in 2009 during the recent unusual solar minimum.

  2. Characteristics of energetic solar flare electron spectra

    NASA Technical Reports Server (NTRS)

    Moses, Dan; Droege, Wolfgang; Meyer, Peter; Evenson, Paul

    1989-01-01

    A 55 event survey of energy spectra of 0.1-100 MeV interplanetary electrons originating from solar flares as measured by two spectrometers onboard the ISEE 3 (ICE) spacecraft for the years 1978-1982 has been completed. Spectra generated using the maximum flux of a given event in each energy channel were restricted to events with a well-defined flux rise time. Two broad groups of electron spectra are considered. In one group, the spectra are well represented by a single power law in rigidity with spectral index in the range 3-4.5. The spectra in the other group deviate from a power law in rigidity systematically in that they harden with increasing rigidity. Events with near power-law spectra are found to be correlated with long-duration soft X-ray events, whereas those with hardening spectra are correlated with short-duration events. The possible variation of acceleration and propagation processes with the properties of the flare site is discussed, using the duration of the soft X-ray flare emission as an indicator of the physical parameters of the flare site (flare volume, density, coronal height, and magnetic field geometry).

  3. Constraining Polarized Foregrounds for EoR Experiments I: 2D Power Spectra from the PAPER-32 Imaging Array

    NASA Astrophysics Data System (ADS)

    Kohn, S. A.; Aguirre, J. E.; Nunhokee, C. D.; Bernardi, G.; Pober, J. C.; Ali, Z. S.; Bradley, R. F.; Carilli, C. L.; DeBoer, D. R.; Gugliucci, N. E.; Jacobs, D. C.; Klima, P.; MacMahon, D. H. E.; Manley, J. R.; Moore, D. F.; Parsons, A. R.; Stefan, I. I.; Walbrugh, W. P.

    2016-06-01

    Current generation low-frequency interferometers constructed with the objective of detecting the high-redshift 21 cm background aim to generate power spectra of the brightness temperature contrast of neutral hydrogen in primordial intergalactic medium. Two-dimensional (2D) power spectra (power in Fourier modes parallel and perpendicular to the line of sight) that formed from interferometric visibilities have been shown to delineate a boundary between spectrally smooth foregrounds (known as the wedge) and spectrally structured 21 cm background emission (the EoR window). However, polarized foregrounds are known to possess spectral structure due to Faraday rotation, which can leak into the EoR window. In this work we create and analyze 2D power spectra from the PAPER-32 imaging array in Stokes I, Q, U, and V. These allow us to observe and diagnose systematic effects in our calibration at high signal-to-noise within the Fourier space most relevant to EoR experiments. We observe well-defined windows in the Stokes visibilities, with Stokes Q, U, and V power spectra sharing a similar wedge shape to that seen in Stokes I. With modest polarization calibration, we see no evidence that polarization calibration errors move power outside the wedge in any Stokes visibility to the noise levels attained. Deeper integrations will be required to confirm that this behavior persists to the depth required for EoR detection.

  4. Dual-mode operation of 2D material-base hot electron transistors

    PubMed Central

    Lan, Yann-Wen; Torres, Jr., Carlos M.; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R.; Lerner, Mitchell B.; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L.

    2016-01-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications. PMID:27581550

  5. Dual-mode operation of 2D material-base hot electron transistors

    NASA Astrophysics Data System (ADS)

    Lan, Yann-Wen; Torres, Carlos M., Jr.; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R.; Lerner, Mitchell B.; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L.

    2016-09-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications.

  6. Dual-mode operation of 2D material-base hot electron transistors.

    PubMed

    Lan, Yann-Wen; Torres, Carlos M; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R; Lerner, Mitchell B; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L

    2016-01-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications. PMID:27581550

  7. Dual-mode operation of 2D material-base hot electron transistors.

    PubMed

    Lan, Yann-Wen; Torres, Carlos M; Zhu, Xiaodan; Qasem, Hussam; Adleman, James R; Lerner, Mitchell B; Tsai, Shin-Hung; Shi, Yumeng; Li, Lain-Jong; Yeh, Wen-Kuan; Wang, Kang L

    2016-09-01

    Vertical hot electron transistors incorporating atomically-thin 2D materials, such as graphene or MoS2, in the base region have been proposed and demonstrated in the development of electronic and optoelectronic applications. To the best of our knowledge, all previous 2D material-base hot electron transistors only considered applying a positive collector-base potential (VCB > 0) as is necessary for the typical unipolar hot-electron transistor behavior. Here we demonstrate a novel functionality, specifically a dual-mode operation, in our 2D material-base hot electron transistors (e.g. with either graphene or MoS2 in the base region) with the application of a negative collector-base potential (VCB < 0). That is, our 2D material-base hot electron transistors can operate in either a hot-electron or a reverse-current dominating mode depending upon the particular polarity of VCB. Furthermore, these devices operate at room temperature and their current gains can be dynamically tuned by varying VCB. We anticipate our multi-functional dual-mode transistors will pave the way towards the realization of novel flexible 2D material-based high-density and low-energy hot-carrier electronic applications.

  8. Parallel acquisition of Raman spectra from a 2D multifocal array using a modulated multifocal detection scheme

    NASA Astrophysics Data System (ADS)

    Kong, Lingbo; Chan, James W.

    2015-03-01

    A major limitation of spontaneous Raman scattering is its intrinsically weak signals, which makes Raman analysis or imaging of biological specimens slow and impractical for many applications. To address this, we report the development of a novel modulated multifocal detection scheme for simultaneous acquisition of full Raman spectra from a 2-D m × n multifocal array. A spatial light modulator (SLM), or a pair of galvo-mirrors, is used to generate m × n laser foci. Raman signals generated within each focus are projected simultaneously into a spectrometer and detected by a CCD camera. The system can resolve the Raman spectra with no crosstalk along the vertical pixels of the CCD camera, e.g., along the entrance slit of the spectrometer. However, there is significant overlap of the spectra in the horizontal pixel direction, e.g., along the dispersion direction. By modulating the excitation multifocal array (illumination modulation) or the emitted Raman signal array (detection modulation), the superimposed Raman spectra of different multifocal patterns are collected. The individual Raman spectrum from each focus is then retrieved from the superimposed spectra using a postacquisition data processing algorithm. This development leads to a significant improvement in the speed of acquiring Raman spectra. We discuss the application of this detection scheme for parallel analysis of individual cells with multifocus laser tweezers Raman spectroscopy (M-LTRS) and for rapid confocal hyperspectral Raman imaging.

  9. Laser probe for measuring 2-D wave slope spectra of ocean capillary waves

    NASA Technical Reports Server (NTRS)

    Palm, C. S.; Anderson, R. C.; Reece, A. M.

    1977-01-01

    A laser-optical instrument for use in determining the two-dimensional wave-slope spectrum of ocean capillary waves is described. The instrument measures up to a 35-deg tip angle of the surface normal by measuring the position of a refracted laser beam directed vertically upward through a water surface. A telescope, a continuous two-dimensional Schottky barrier photodiode, and a pair of analog dividers render the signals independent of water height and insensitive to laser-beam intensity fluctuations. Calibration is performed entirely in the laboratory before field use. Sample records and wave-slope spectra are shown for one-dimensional wave-tank tests and for two-dimensional ocean tests. These are presented along with comparison spectra for calm and choppy water conditions. A mechanical wave follower was used to adjust the instrument position in the presence of large ocean swell and tides.

  10. Radar Reflectivity Simulated by a 2-D Spectra Bin Model: Sensitivity of Cloud-aerosol Interaction

    NASA Technical Reports Server (NTRS)

    Li, Kiaowen; Tao, Wei-Kuo; Khain, Alexander; Simpson, Joanne; Johnson, Daniel

    2003-01-01

    The Goddard Cumulus Ensemble (GCE) model with bin spectra microphysics is used to simulate mesoscale convective systems.The model uses explicit bins to represent size spectra of cloud nuclei, water drops, ice crystals, snow and graupel. Each hydrometeorite category is described by 33 mass bins. The simulations provide a unique data set of simulated raindrop size distribution in a realistic dynamic frame. Calculations of radar parameters using simulated drop size distribution serve as an evaluation of numerical model performance. In addition, the GCE bin spectra modes is a very useful tool to study uncertainties related to radar observations; all the environmental parameters are precisely known. In this presentation, we concentrate on the discussion of Z-R (ZDR-R) relation in the simulated systems. Due to computational limitations, the spectra bin model has been run in two dimensions with 31 stretched vertical layers and 1026 horizontal grid points (1 km resolution). Two different cases, one in midlatitude continent, the other in tropical ocean, have been simulated. The continental case is a strong convection which lasted for two hours. The oceanic case is a persistent system with more than 10 hours' life span. It is shown that the simulated Z-R (ZDR-R) relations generally agree with observations using radar and rain gauge data. The spatial and temporal variations of Z-R relation in different locations are also analyzed. Impact of aerosols on cloud formation and raindrop size distribution was studied. Both clean (low CCN) and dirty (high CCN) cases are simulated. The Z-R relation is shown to vary considerable in the initial CCN concentrations.

  11. Electronic spectra of astrophysically interesting cations

    SciTech Connect

    Maier, John P. Rice, Corey A. Mazzotti, Fabio J. Johnson, Anatoly

    2015-01-22

    The electronic spectra of polyacetylene cations were recorded at 20K in the laboratory in an ion trap instrument. These can then be compared with diffuse interstellar band (DIB) absorptions. Examination of recently published data shows that the attribution of a weak DIB at ∼506.9 nm to diacetylene cation is not justified. Study of the higher excited electronic states of polyacetylene cations shows that their widths can still be sufficiently narrow for consideration as DIB carriers.

  12. Using 2D Correlation Analysis to Enhance Spectral Information Available from Highly Spatially Resolved AFM-IR Spectra.

    PubMed

    Marcott, Curtis; Lo, Michael; Hu, Qichi; Kjoller, Kevin; Boskey, Adele; Noda, Isao

    2014-07-01

    The recent combination of atomic force microscopy and infrared spectroscopy (AFM-IR) has led to the ability to obtain IR spectra with nanoscale spatial resolution, nearly two orders-of-magnitude better than conventional Fourier transform infrared (FT-IR) microspectroscopy. This advanced methodology can lead to significantly sharper spectral features than are typically seen in conventional IR spectra of inhomogeneous materials, where a wider range of molecular environments are coaveraged by the larger sample cross section being probed. In this work, two-dimensional (2D) correlation analysis is used to examine position sensitive spectral variations in datasets of closely spaced AFM-IR spectra. This analysis can reveal new key insights, providing a better understanding of the new spectral information that was previously hidden under broader overlapped spectral features. Two examples of the utility of this new approach are presented. Two-dimensional correlation analysis of a set of AFM-IR spectra were collected at 200-nm increments along a line through a nucleation site generated by remelting a small spot on a thin film of poly(3-hydroxybutyrate-co-3-hydroxyhexanoate). There are two different crystalline carbonyl band components near 1720 cm(-1) that sequentially disappear before a band at 1740 cm(-1) due to more disordered material appears. In the second example, 2D correlation analysis of a series of AFM-IR spectra spaced every 1 micrometer of a thin cross section of a bone sample measured outward from an osteon center of bone growth. There are many changes in the amide I and phosphate band contours, suggesting changes in the bone structure are occurring as the bone matures.

  13. 2D electron density profile measurement in tokamak by laser-accelerated ion-beam probea)

    NASA Astrophysics Data System (ADS)

    Chen, Y. H.; Yang, X. Y.; Lin, C.; Wang, L.; Xu, M.; Wang, X. G.; Xiao, C. J.

    2014-11-01

    A new concept of Heavy Ion Beam Probe (HIBP) diagnostic has been proposed, of which the key is to replace the electrostatic accelerator of traditional HIBP by a laser-driven ion accelerator. Due to the large energy spread of ions, the laser-accelerated HIBP can measure the two-dimensional (2D) electron density profile of tokamak plasma. In a preliminary simulation, a 2D density profile was reconstructed with a spatial resolution of about 2 cm, and with the error below 15% in the core region. Diagnostics of 2D density fluctuation is also discussed.

  14. 2D electron density profile measurement in tokamak by laser-accelerated ion-beam probe.

    PubMed

    Chen, Y H; Yang, X Y; Lin, C; Wang, L; Xu, M; Wang, X G; Xiao, C J

    2014-11-01

    A new concept of Heavy Ion Beam Probe (HIBP) diagnostic has been proposed, of which the key is to replace the electrostatic accelerator of traditional HIBP by a laser-driven ion accelerator. Due to the large energy spread of ions, the laser-accelerated HIBP can measure the two-dimensional (2D) electron density profile of tokamak plasma. In a preliminary simulation, a 2D density profile was reconstructed with a spatial resolution of about 2 cm, and with the error below 15% in the core region. Diagnostics of 2D density fluctuation is also discussed.

  15. 2D electron density profile measurement in tokamak by laser-accelerated ion-beam probe

    SciTech Connect

    Chen, Y. H.; Yang, X. Y.; Lin, C. E-mail: cjxiao@pku.edu.cn; Wang, X. G.; Xiao, C. J. E-mail: cjxiao@pku.edu.cn; Wang, L.; Xu, M.

    2014-11-15

    A new concept of Heavy Ion Beam Probe (HIBP) diagnostic has been proposed, of which the key is to replace the electrostatic accelerator of traditional HIBP by a laser-driven ion accelerator. Due to the large energy spread of ions, the laser-accelerated HIBP can measure the two-dimensional (2D) electron density profile of tokamak plasma. In a preliminary simulation, a 2D density profile was reconstructed with a spatial resolution of about 2 cm, and with the error below 15% in the core region. Diagnostics of 2D density fluctuation is also discussed.

  16. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations

    USGS Publications Warehouse

    Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

    2013-01-01

    Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

  17. Stable and high-power few cycle supercontinuum for 2D ultrabroadband electronic spectroscopy.

    PubMed

    Spokoyny, Boris; Koh, Christine J; Harel, Elad

    2015-03-15

    Broadband supercontinuum (SC) pulses in the few cycle regime are a promising source for spectroscopic and imaging applications. However, SC sources are plagued by poor stability, greatly limiting their utility in phase-resolved nonlinear experiments such as 2D photon echo spectroscopy (2D PES). Here, we generated SC by two-stage filamentation in argon and air starting from 100 fs input pulses, which are sufficiently high-power and stable to record time-resolved 2D PE spectra in a single laser shot. We obtain a total power of 400 μJ/pulse in the visible spectral range of 500-850 nm and, after compression, yield pulses with duration of 6 fs according to transient-grating frequency-resolved optical gating (TG-FROG) measurements. We demonstrate the method on the laser dye, Cresyl Violet, and observe coherent oscillations indicative of nuclear wavepacket dynamics.

  18. Preparation of 2D crystals of membrane proteins for high-resolution electron crystallography data collection.

    PubMed

    Abeyrathne, Priyanka D; Chami, Mohamed; Pantelic, Radosav S; Goldie, Kenneth N; Stahlberg, Henning

    2010-01-01

    Electron crystallography is a powerful technique for the structure determination of membrane proteins as well as soluble proteins. Sample preparation for 2D membrane protein crystals is a crucial step, as proteins have to be prepared for electron microscopy at close to native conditions. In this review, we discuss the factors of sample preparation that are key to elucidating the atomic structure of membrane proteins using electron crystallography.

  19. Nano-scale electronic and optoelectronic devices based on 2D crystals

    NASA Astrophysics Data System (ADS)

    Zhu, Wenjuan

    In the last few years, the research community has been rapidly growing interests in two-dimensional (2D) crystals and their applications. The properties of these 2D crystals are diverse -- ranging from semi-metal such as graphene, semiconductors such as MoS2, to insulator such as boron nitride. These 2D crystals have many unique properties as compared to their bulk counterparts due to their reduced dimensionality and symmetry. A key difference is the band structures, which lead to distinct electronic and photonic properties. The 2D nature of the material also plays an important role in defining their exceptional properties of mechanical strength, surface sensitivity, thermal conductivity, tunable band-gap and their interaction with light. These unique properties of 2D crystals open up a broad territory of applications in computing, communication, energy, and medicine. In this talk, I will present our work on understanding the electrical properties of graphene and MoS2, in particular current transport and band-gap engineering in graphene, interface between gate dielectrics and graphene, and gap states in MoS2. I will also present our work on the nano-scale electronic devices (RF and logic devices) and photonic devices (plasmonic devices and photo-detectors) based on these 2D crystals.

  20. Time-dependent fifth-order bands in nominally third-order 2D IR vibrational echo spectra.

    PubMed

    Thielges, Megan C; Fayer, Michael D

    2011-09-01

    Progress in the field of 2D IR vibrational spectroscopy has been bolstered by the production of intense mid-IR laser pulses. As higher-energy pulses are employed, a concomitant increase occurs in the likelihood of fifth-order contributions to the 2D IR spectra. We report the appearance of fifth-order signals in 2D IR spectra of CO bound to the active site of the enzyme cytochrome P450(cam) with the substrate norcamphor. Two bands with novel time dependences, one on the diagonal and one off-diagonal, are not accounted for by normal third-order interactions. These bands are associated with a ν = 1-2 vibrational transition frequency. Both bands decay to 0 and then grow back in with opposite sign. The diagonal band is positive at short time, decays to 0, reappears with negative sign, before eventually decaying to 0. The off-diagonal band is negative at short time, decays to 0, reappears positive, and then decays to 0. The appearance and time dependence of these bands are characterized. Understanding these fifth-order bands is useful because they may be misidentified with time-dependent bands that arise from other processes, such as chemical exchange, vibrational coupling, or energy transfer. The presence and unusual time dependences of the fifth-order bands are reproduced with model calculations that account for the fact that vibrational relaxation from the ν = 2 to 1 level is approximately a factor of 2 faster than that from the ν = 1 to 0 level.

  1. HF Accelerated Electron Fluxes, Spectra, and Ionization

    NASA Astrophysics Data System (ADS)

    Carlson, Herbert C.; Jensen, Joseph B.

    2015-10-01

    Wave particle interactions, an essential aspect of laboratory, terrestrial, and astrophysical plasmas, have been studied for decades by transmitting high power HF radio waves into Earth's weakly ionized space plasma, to use it as a laboratory without walls. Application to HF electron acceleration remains an active area of research (Gurevich in Usp Fizicheskikh Nauk 177(11):1145-1177, 2007) today. HF electron acceleration studies began when plasma line observations proved (Carlson et al. in J Atmos Terr Phys 44:1089-1100, 1982) that high power HF radio wave-excited processes accelerated electrons not to ~eV, but instead to -100 times thermal energy (10 s of eV), as a consequence of inelastic collision effects on electron transport. Gurevich et al (J Atmos Terr Phys 47:1057-1070, 1985) quantified the theory of this transport effect. Merging experiment with theory in plasma physics and aeronomy, enabled prediction (Carlson in Adv Space Res 13:1015-1024, 1993) of creating artificial ionospheres once ~GW HF effective radiated power could be achieved. Eventual confirmation of this prediction (Pedersen et al. in Geophys Res Lett 36:L18107, 2009; Pedersen et al. in Geophys Res Lett 37:L02106, 2010; Blagoveshchenskaya et al. in Ann Geophys 27:131-145, 2009) sparked renewed interest in optical inversion to estimate electron spectra in terrestrial (Hysell et al. in J Geophys Res Space Phys 119:2038-2045, 2014) and planetary (Simon et al. in Ann Geophys 29:187-195, 2011) atmospheres. Here we present our unpublished optical data, which combined with our modeling, lead to conclusions that should meaningfully improve future estimates of the spectrum of HF accelerated electron fluxes. Photometric imaging data can significantly improve detection of emissions near ionization threshold, and confirm depth of penetration of accelerated electrons many km below the excitation altitude. Comparing observed to modeled emission altitude shows future experiments need electron density profiles

  2. Experiments on 2D Vortex Patterns with a Photoinjected Pure Electron Plasma

    NASA Astrophysics Data System (ADS)

    Durkin, Daniel; Fajans, Joel

    1998-11-01

    The equations governing the evolution of a strongly magnetized pure electron plasma are analogous to those of an ideal 2D fluid; plasma density is analogous to fluid vorticity. Therefore, we can study vortex dynamics with pure electron plasmas. We generate our electron plasma with a photocathode electron source. The photocathode provides greater control over the initial profile than previous thermionic sources and allows us to create complicated initial density distributions, corresponding to complicated vorticity distributions in a fluid. Results on the stability of 2D vortex patterns will be presented: 1) The stability of N vortices arranged in a ring; 2) The stability of N vortices arranged in a ring with a central vortex; 3) The stability of more complicated vortex patterns.(http://socrates.berkeley.edu/ )fajans/

  3. Simulation of femtosecond two-dimensional electronic spectra of conical intersections

    SciTech Connect

    Krčmář, Jindřich; Gelin, Maxim F.; Domcke, Wolfgang

    2015-08-21

    We have simulated femtosecond two-dimensional (2D) electronic spectra for an excited-state conical intersection using the wave-function version of the equation-of-motion phase-matching approach. We show that 2D spectra at fixed values of the waiting time provide information on the structure of the vibronic eigenstates of the conical intersection, while the evolution of the spectra with the waiting time reveals predominantly ground-state wave-packet dynamics. The results show that 2D spectra of conical intersection systems differ significantly from those obtained for chromophores with well separated excited-state potential-energy surfaces. The spectral signatures which can be attributed to conical intersections are discussed.

  4. 2-D simulation of a waveguide free electron laser having a helical undulator

    SciTech Connect

    Kim, S.K.; Lee, B.C.; Jeong, Y.U.

    1995-12-31

    We have developed a 2-D simulation code for the calculation of output power from an FEL oscillator having a helical undulator and a cylindrical waveguide. In the simulation, the current and the energy of the electron beam is 2 A and 400 keV, respectively. The parameters of the permanent-magnet helical undulator are : period = 32 mm, number of periods = 20, magnetic field = 1.3 kG. The gain per pass is 10 and the output power is calculated to be higher than 10 kW The results of the 2-D simulation are compared with those of 1-D simulation.

  5. Two-dimensional spectra of electron collisions with acrylonitrile and methacrylonitrile reveal nuclear dynamics

    SciTech Connect

    Regeta, K. Allan, M.

    2015-05-14

    Detailed experimental information on the motion of a nuclear packet on a complex (resonant) anion potential surface is obtained by measuring 2-dimensional (2D) electron energy loss spectra. The cross section is plotted as a function of incident electron energy, which determines which resonant anion state is populated, i.e., along which normal coordinate the wave packet is launched, and of the electron energy loss, which reveals into which final states each specific resonant state decays. The 2D spectra are presented for acrylonitrile and methacrylonitrile, at the incident energy range 0.095-1.0 eV, where the incoming electron is temporarily captured in the lowest π{sup ∗} orbital. The 2D spectra reveal selectivity patterns with respect to which vibrations are excited in the attachment and de-excited in the detachment. Further insight is gained by recording 1D spectra measured along horizontal, vertical, and diagonal cuts of the 2D spectrum. The methyl group in methacrylonitrile increases the resonance width 7 times. This converts the sharp resonances of acrylonitrile into boomerang structures but preserves the essence of the selectivity patterns. Selectivity of vibrational excitation by higher-lying shape resonances up to 8 eV is also reported.

  6. c2d Spitzer IRS spectra of embedded low-mass young stars: gas-phase emission lines

    NASA Astrophysics Data System (ADS)

    Lahuis, F.; van Dishoeck, E. F.; Jørgensen, J. K.; Blake, G. A.; Evans, N. J.

    2010-09-01

    Context. A survey of mid-infrared gas-phase emission lines of H2, H2O and various atoms toward a sample of 43 embedded low-mass young stars in nearby star-forming regions is presented. The sources are selected from the Spitzer “Cores to Disks” (c2d) legacy program. Aims: The environment of embedded protostars is complex both in its physical structure (envelopes, outflows, jets, protostellar disks) and the physical processes (accretion, irradiation by UV and/or X-rays, excitation through slow and fast shocks) which take place. The mid-IR spectral range hosts a suite of diagnostic lines which can distinguish them. A key point is to spatially resolve the emission in the Spitzer-IRS spectra to separate extended PDR and shock emission from compact source emission associated with the circumstellar disk and jets. Methods: An optimal extraction method is used to separate both spatially unresolved (compact, up to a few hundred AU) and spatially resolved (extended, thousand AU or more) emission from the IRS spectra. The results are compared with the c2d disk sample and literature PDR and shock models to address the physical nature of the sources. Results: Both compact and extended emission features are observed. Warm (T_ex few hundred K) H2, observed through the pure rotational H2 S(0), S(1) and S(2) lines, and [S i] 25 μm emission is observed primarily in the extended component. [S i] is observed uniquely toward truly embedded sources and not toward disks. On the other hand hot (T_ex ⪆ 700 K) H2, observed primarily through the S(4) line, and [Ne ii] emission is seen mostly in the spatially unresolved component. [Fe ii] and [Si ii] lines are observed in both spatial components. Hot H2O emission is found in the spatially unresolved component of some sources. Conclusions: The observed emission on ≥1000 AU scales is characteristic of PDR emission and likely originates in the outflow cavities in the remnant envelope created by the stellar wind and jets from the embedded

  7. The energy spectra of solar flare electrons

    NASA Technical Reports Server (NTRS)

    Evenson, P. A.; Hovestadt, D.; Meyer, P.; Moses, D.

    1985-01-01

    A survey of 50 electron energy spectra from .1 to 100 MeV originating from solar flares was made by the combination of data from two spectrometers onboard the International Sun Earth Explorer-3 spacecraft. The observed spectral shapes of flare events can be divided into two classes through the criteria of fit to an acceleration model. This standard two step acceleration model, which fits the spectral shape of the first class of flares, involves an impulsive step that accelerates particles up to 100 keV and a second step that further accelerates these particles up to 100 MeV by a single shock. This fit fails for the second class of flares that can be characterized as having excessively hard spectra above 1 MeV relative to the predictions of the model. Correlations with soft X-ray and meter radio observations imply that the acceleration of the high energy particles in the second class of flares is dominated by the impulsive phase of the flares.

  8. 2D electron temperature diagnostic using soft x-ray imaging technique

    SciTech Connect

    Nishimura, K. Sanpei, A. Tanaka, H.; Ishii, G.; Kodera, R.; Ueba, R.; Himura, H.; Masamune, S.; Ohdachi, S.; Mizuguchi, N.

    2014-03-15

    We have developed a two-dimensional (2D) electron temperature (T{sub e}) diagnostic system for thermal structure studies in a low-aspect-ratio reversed field pinch (RFP). The system consists of a soft x-ray (SXR) camera with two pin holes for two-kinds of absorber foils, combined with a high-speed camera. Two SXR images with almost the same viewing area are formed through different absorber foils on a single micro-channel plate (MCP). A 2D T{sub e} image can then be obtained by calculating the intensity ratio for each element of the images. We have succeeded in distinguishing T{sub e} image in quasi-single helicity (QSH) from that in multi-helicity (MH) RFP states, where the former is characterized by concentrated magnetic fluctuation spectrum and the latter, by broad spectrum of edge magnetic fluctuations.

  9. Determination of size and sign of hetero-nuclear coupling constants from 2D 19F-13C correlation spectra

    NASA Astrophysics Data System (ADS)

    Ampt, Kirsten A. M.; Aspers, Ruud L. E. G.; Dvortsak, Peter; van der Werf, Ramon M.; Wijmenga, Sybren S.; Jaeger, Martin

    2012-02-01

    Fluorinated organic compounds have become increasingly important within the polymer and the pharmaceutical industry as well as for clinical applications. For the structural elucidation of such compounds, NMR experiments with fluorine detection are of great value due to the favorable NMR properties of the fluorine nucleus. For the investigation of three fluorinated compounds, triple resonance 2D HSQC and HMBC experiments were adopted to fluorine detection with carbon and/or proton decoupling to yield F-C, F-C{H}, F-C{Cacq} and F-C{H,Cacq} variants. Analysis of E.COSY type cross-peak patterns in the F-C correlation spectra led, apart from the chemical shift assignments, to determination of size and signs of the JCH, JCF, and JHF coupling constants. In addition, the fully coupled F-C HMQC spectrum of steroid 1 was interpreted in terms of E.COSY type patterns. This example shows how coupling constants due to different nuclei can be determined together with their relative signs from a single spectrum. The analysis of cross-peak patterns, as presented here, not only provides relatively straightforward routes to the determination of size and sign of hetero-nuclear J-couplings in fluorinated compounds, it also provides new and easy ways for the determination of residual dipolar couplings and thus for structure elucidation. The examples and results presented in this study may contribute to a better interpretation and understanding of various F-C correlation experiments and thereby stimulate their utilization.

  10. 2D PIC simulations for an EN discharge with magnetized electrons and unmagnetized ions

    NASA Astrophysics Data System (ADS)

    Lieberman, Michael A.; Kawamura, Emi; Lichtenberg, Allan J.

    2009-10-01

    We conducted 2D particle-in-cell (PIC) simulations for an electronegative (EN) discharge with magnetized electrons and unmagnetized ions, and compared the results to a previously developed 1D (radial) analytical model of an EN plasma with strongly magnetized electrons and weakly magnetized ions [1]. In both cases, there is a static uniform applied magnetic field in the axial direction. The 1D radial model mimics the wall losses of the particles in the axial direction by introducing a bulk loss frequency term νL. A special (desired) solution was found in which only positive and negative ions but no electrons escaped radially. The 2D PIC results show good agreement with the 1D model over a range of parameters and indicate that the analytical form of νL employed in [1] is reasonably accurate. However, for the PIC simulations, there is always a finite flux of electrons to the radial wall which is about 10 to 30% of the negative ion flux.[4pt] [1] G. Leray, P. Chabert, A.J. Lichtenberg and M.A. Lieberman, J. Phys. D, accepted for publication 2009.

  11. Pentacene Derivatives: Electronic Structure and Spectra

    NASA Astrophysics Data System (ADS)

    Netusil, Ross; Ilie, Carolina; Kane, Thorin; Damkaci, Fehmi

    2013-03-01

    The variation in composition and structure of the substituent groups of pentacene compounds promises a broad range of electronic structures and behaviors and provides a vast and alluring field of inquiry with avenues of exploration. These include the development of synthetic schema, the process of design for novel derivatives and, in order to identify those hypothesized compounds which demonstrate the desired behavior, the identification and refinement of computational tools that make accurate predictions about the electronic behavior of theoretical compounds. Two computational techniques and six pentacene derivatives are here examined. One technique was used to predict the vibrational spectra of the compounds, in order to both acquire data about the optical conductivity of the compounds and to establish a pool of theoretical data against which experimental data will be compared. The molecular orbital energy level diagram of the same six compounds was derived using a second approach, with the same goals of discerning between valid and invalid predictive schema by comparison with pending experimental data and between hypothesized compounds which show promise and those which present little potential for use in organic semiconductor technology.

  12. Ultrafast tryptophan-to-heme electron transfer in myoglobins revealed by UV 2D spectroscopy.

    PubMed

    Consani, Cristina; Auböck, Gerald; van Mourik, Frank; Chergui, Majed

    2013-03-29

    Tryptophan is commonly used to study protein structure and dynamics, such as protein folding, as a donor in fluorescence resonant energy transfer (FRET) studies. By using ultra-broadband ultrafast two-dimensional (2D) spectroscopy in the ultraviolet (UV) and transient absorption in the visible range, we have disentangled the excited state decay pathways of the tryptophan amino acid residues in ferric myoglobins (MbCN and metMb). Whereas the more distant tryptophan (Trp(7)) relaxes by energy transfer to the heme, Trp(14) excitation predominantly decays by electron transfer to the heme. The excited Trp(14)→heme electron transfer occurs in <40 picoseconds with a quantum yield of more than 60%, over an edge-to-edge distance below ~10 angstroms, outcompeting the FRET process. Our results raise the question of whether such electron transfer pathways occur in a larger class of proteins.

  13. Electron Microscopy: From 2D to 3D Images with Special Reference to Muscle

    PubMed Central

    2015-01-01

    This is a brief and necessarily very sketchy presentation of the evolution in electron microscopy (EM) imaging that was driven by the necessity of extracting 3-D views from the essentially 2-D images produced by the electron beam. The lens design of standard transmission electron microscope has not been greatly altered since its inception. However, technical advances in specimen preparation, image collection and analysis gradually induced an astounding progression over a period of about 50 years. From the early images that redefined tissues, cell and cell organelles at the sub-micron level, to the current nano-resolution reconstructions of organelles and proteins the step is very large. The review is written by an investigator who has followed the field for many years, but often from the sidelines, and with great wonder. Her interest in muscle ultrastructure colors the writing. More specific detailed reviews are presented in this issue. PMID:26913146

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

    NASA Astrophysics Data System (ADS)

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

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

  15. Electron Microscopy: From 2D to 3D Images with Special Reference to Muscle.

    PubMed

    Franzini-Armstrong, Clara

    2015-01-01

    This is a brief and necessarily very sketchy presentation of the evolution in electron microscopy (EM) imaging that was driven by the necessity of extracting 3-D views from the essentially 2-D images produced by the electron beam. The lens design of standard transmission electron microscope has not been greatly altered since its inception. However, technical advances in specimen preparation, image collection and analysis gradually induced an astounding progression over a period of about 50 years. From the early images that redefined tissues, cell and cell organelles at the sub-micron level, to the current nano-resolution reconstructions of organelles and proteins the step is very large. The review is written by an investigator who has followed the field for many years, but often from the sidelines, and with great wonder. Her interest in muscle ultrastructure colors the writing. More specific detailed reviews are presented in this issue. PMID:26913146

  16. Quantum synchrotron spectra from semirelativistic electrons in teragauss magnetic fields

    NASA Technical Reports Server (NTRS)

    Brainerd, J. J.

    1987-01-01

    Synchrotron spectra are calculated from quantum electrodynamic transition rates for thermal and power-law electron distributions. It is shown that quantum effects appear in thermal spectra when the photon energy is greater than the electron temperature, and in power-law spectra when the electron energy in units of the electron rest mass times the magnetic field strength in units of the critical field strength is of order unity. These spectra are compared with spectra calculated from the ultrarelativistic approximation for synchrotron emission. It is found that the approximation for the power-law spectra is good, and the approximation for thermal spectra produces the shape of the spectrum accurately but fails to give the correct normalization. Single photon pair creation masks the quantum effects for power-law distributions, so only modifications to thermal spectra are important for gamma-ray bursts.

  17. Critical Behavior of a Strongly-Interacting 2D Electron System

    NASA Astrophysics Data System (ADS)

    Sarachik, Myriam P.

    2013-03-01

    Two-dimensional (2D) electron systems that obey Fermi liquid theory at high electron densities are expected to undergo one or more transitions to spatially and/or spin-ordered phases as the density is decreased, ultimately forming a Wigner crystal in the dilute, strongly-interacting limit. Interesting, unexpected behavior is observed with decreasing electron density as the electrons' interactions become increasingly important relative to their kinetic energy: the resistivity undergoes a transition from metallic to insulating temperature dependence; the resistance increases sharply and then saturates abruptly with increasing in-plane magnetic field; a number of experiments indicate that the electrons' effective mass exhibits a substantial increase approaching a finite ``critical'' density. There has been a great deal of debate concerning the underlying physics in these systems, and many have questioned whether the change of the resistivity from metallic to insulating signals a phase transition or a crossover. In this talk, I will report measurements that show that with decreasing density ns, the thermopower S of a low-disorder 2D electron system in silicon exhibits a sharp increase by more than an order of magnitude, tending to a divergence at a finite, disorder-independent density nt, consistent with the critical form (- T / S) ~(ns -nt) x with x = 1 . 0 +/- 0 . 1 (T is the temperature). Unlike the resistivity which may not clearly distinguish between a transition and crossover behavior, the thermopower provides clear evidence that a true phase transition occurs with decreasing density to a new low-density phase. Work supported by DOE Grant DE-FG02-84ER45153, BSF grant 2006375, RFBR, RAS, and the Russian Ministry of Science.

  18. Measurement of electrostatic potential variations between 2D materials using low-energy electron microscopy

    NASA Astrophysics Data System (ADS)

    de La Barrera, Sergio; Mende, Patrick; Li, Jun; Feenstra, Randall; Lin, Yu-Chuan; Robinson, Joshua; Vishwanath, Suresh; Xing, Huili

    Among the many properties that evolve as isolated 2D materials are brought together to form a heterostructure, rearrangement of charges between layers due to unintentional doping results in dipole fields at the interface, which critically affect the electronic properties of the structure. Here we report a method for directly measuring work function differences, and hence electrostatic potential variations, across the surface of 2D materials and heterostructures thereof using low energy electron microscopy (LEEM). Study of MoSe2 grown by molecular beam epitaxy on epitaxial graphene on SiC with LEEM reveals a large work function difference between the MoSe2 and the graphene, indicating charge transfer between the layers and a subsequent dipole layer. In addition to quantifying dipole effects between transition metal dichalcogenides and graphene, direct imaging of the surface, diffraction information, and the spectroscopic dependence of electron reflectivity will be discussed. This work was supported in part by the Center for Low Energy Systems Technology (LEAST), one of the six SRC STARnet Centers, sponsored by MARCO and DARPA.

  19. Wavelet characterization of 2D turbulence and intermittency in magnetized electron plasmas

    NASA Astrophysics Data System (ADS)

    Romé, M.; Chen, S.; Maero, G.

    2016-06-01

    A study of the free relaxation of turbulence in a two-dimensional (2D) flow is presented, with a focus on the role of the initial vorticity conditions. Exploiting a well-known analogy with 2D inviscid incompressible fluids, the system investigated here is a magnetized pure electron plasma. The dynamics of this system are simulated by means of a 2D particle-in-cell code, starting from different spiral density (vorticity) distributions. A wavelet multiresolution analysis is adopted, which allows the coherent and incoherent parts of the flow to be separated. Comparison of the turbulent evolution in the different cases is based on the investigation of the time evolution of statistical properties, including the probability distribution functions and structure functions of the vorticity increments. It is also based on an analysis of the enstrophy evolution and its spectrum for the two components. In particular, while the statistical features assess the degree of flow intermittency, spectral analysis allows us not only to estimate the time required to reach a state of fully developed turbulence, but also estimate its dependence on the thickness of the initial spiral density distribution, accurately tracking the dynamics of both the coherent structures and the turbulent background. The results are compared with those relevant to annular initial vorticity distributions (Chen et al 2015 J. Plasma Phys. 81 495810511).

  20. Broadband 2D electronic spectroscopy reveals a carotenoid dark state in purple bacteria.

    PubMed

    Ostroumov, Evgeny E; Mulvaney, Rachel M; Cogdell, Richard J; Scholes, Gregory D

    2013-04-01

    Although the energy transfer processes in natural light-harvesting systems have been intensively studied for the past 60 years, certain details of the underlying mechanisms remain controversial. We performed broadband two-dimensional (2D) electronic spectroscopy measurements on light-harvesting proteins from purple bacteria and isolated carotenoids in order to characterize in more detail the excited-state manifold of carotenoids, which channel energy to bacteriochlorophyll molecules. The data revealed a well-resolved signal consistent with a previously postulated carotenoid dark state, the presence of which was confirmed by global kinetic analysis. The results point to this state's role in mediating energy flow from carotenoid to bacteriochlorophyll.

  1. Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions

    NASA Technical Reports Server (NTRS)

    Mikellides, Ioannis G.; Katz, Ira; Hofer, Richard H.; Goebel, Dan M.

    2009-01-01

    A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.

  2. Energy transfer dynamics in trimers and aggregates of light-harvesting complex II probed by 2D electronic spectroscopy.

    PubMed

    Enriquez, Miriam M; Akhtar, Parveen; Zhang, Cheng; Garab, Győző; Lambrev, Petar H; Tan, Howe-Siang

    2015-06-01

    The pathways and dynamics of excitation energy transfer between the chlorophyll (Chl) domains in solubilized trimeric and aggregated light-harvesting complex II (LHCII) are examined using two-dimensional electronic spectroscopy (2DES). The LHCII trimers and aggregates exhibit the unquenched and quenched excitonic states of Chl a, respectively. 2DES allows direct correlation of excitation and emission energies of coupled states over population time delays, hence enabling mapping of the energy flow between Chls. By the excitation of the entire Chl b Qy band, energy transfer from Chl b to Chl a states is monitored in the LHCII trimers and aggregates. Global analysis of the two-dimensional (2D) spectra reveals that energy transfer from Chl b to Chl a occurs on fast and slow time scales of 240-270 fs and 2.8 ps for both forms of LHCII. 2D decay-associated spectra resulting from the global analysis identify the correlation between Chl states involved in the energy transfer and decay at a given lifetime. The contribution of singlet-singlet annihilation on the kinetics of Chl energy transfer and decay is also modelled and discussed. The results show a marked change in the energy transfer kinetics in the time range of a few picoseconds. Owing to slow energy equilibration processes, long-lived intermediate Chl a states are present in solubilized trimers, while in aggregates, the population decay of these excited states is significantly accelerated, suggesting that, overall, the energy transfer within the LHCII complexes is faster in the aggregated state.

  3. Energy transfer dynamics in trimers and aggregates of light-harvesting complex II probed by 2D electronic spectroscopy

    SciTech Connect

    Enriquez, Miriam M.; Zhang, Cheng; Tan, Howe-Siang; Akhtar, Parveen; Garab, Győző; Lambrev, Petar H.

    2015-06-07

    The pathways and dynamics of excitation energy transfer between the chlorophyll (Chl) domains in solubilized trimeric and aggregated light-harvesting complex II (LHCII) are examined using two-dimensional electronic spectroscopy (2DES). The LHCII trimers and aggregates exhibit the unquenched and quenched excitonic states of Chl a, respectively. 2DES allows direct correlation of excitation and emission energies of coupled states over population time delays, hence enabling mapping of the energy flow between Chls. By the excitation of the entire Chl b Q{sub y} band, energy transfer from Chl b to Chl a states is monitored in the LHCII trimers and aggregates. Global analysis of the two-dimensional (2D) spectra reveals that energy transfer from Chl b to Chl a occurs on fast and slow time scales of 240–270 fs and 2.8 ps for both forms of LHCII. 2D decay-associated spectra resulting from the global analysis identify the correlation between Chl states involved in the energy transfer and decay at a given lifetime. The contribution of singlet–singlet annihilation on the kinetics of Chl energy transfer and decay is also modelled and discussed. The results show a marked change in the energy transfer kinetics in the time range of a few picoseconds. Owing to slow energy equilibration processes, long-lived intermediate Chl a states are present in solubilized trimers, while in aggregates, the population decay of these excited states is significantly accelerated, suggesting that, overall, the energy transfer within the LHCII complexes is faster in the aggregated state.

  4. Dosimetric verification of gated delivery of electron beams using a 2D ion chamber array

    PubMed Central

    Yoganathan, S. A.; Das, K. J. Maria; Raj, D. Gowtham; Kumar, Shaleen

    2015-01-01

    The purpose of this study was to compare the dosimetric characteristics; such as beam output, symmetry and flatness between gated and non-gated electron beams. Dosimetric verification of gated delivery was carried for all electron beams available on Varian CL 2100CD medical linear accelerator. Measurements were conducted for three dose rates (100 MU/min, 300 MU/min and 600 MU/min) and two respiratory motions (breathing period of 4s and 8s). Real-time position management (RPM) system was used for the gated deliveries. Flatness and symmetry values were measured using Imatrixx 2D ion chamber array device and the beam output was measured using plane parallel ion chamber. These detector systems were placed over QUASAR motion platform which was programmed to simulate the respiratory motion of target. The dosimetric characteristics of gated deliveries were compared with non-gated deliveries. The flatness and symmetry of all the evaluated electron energies did not differ by more than 0.7 % with respect to corresponding non-gated deliveries. The beam output variation of gated electron beam was less than 0.6 % for all electron energies except for 16 MeV (1.4 %). Based on the results of this study, it can be concluded that Varian CL2100 CD is well suitable for gated delivery of non-dynamic electron beams. PMID:26170552

  5. Dosimetric verification of gated delivery of electron beams using a 2D ion chamber array.

    PubMed

    Yoganathan, S A; Das, K J Maria; Raj, D Gowtham; Kumar, Shaleen

    2015-01-01

    The purpose of this study was to compare the dosimetric characteristics; such as beam output, symmetry and flatness between gated and non-gated electron beams. Dosimetric verification of gated delivery was carried for all electron beams available on Varian CL 2100CD medical linear accelerator. Measurements were conducted for three dose rates (100 MU/min, 300 MU/min and 600 MU/min) and two respiratory motions (breathing period of 4s and 8s). Real-time position management (RPM) system was used for the gated deliveries. Flatness and symmetry values were measured using Imatrixx 2D ion chamber array device and the beam output was measured using plane parallel ion chamber. These detector systems were placed over QUASAR motion platform which was programmed to simulate the respiratory motion of target. The dosimetric characteristics of gated deliveries were compared with non-gated deliveries. The flatness and symmetry of all the evaluated electron energies did not differ by more than 0.7 % with respect to corresponding non-gated deliveries. The beam output variation of gated electron beam was less than 0.6 % for all electron energies except for 16 MeV (1.4 %). Based on the results of this study, it can be concluded that Varian CL2100 CD is well suitable for gated delivery of non-dynamic electron beams.

  6. Dynamics of the Rydberg electron in H*+D2-->D*+HD reactive collisions.

    PubMed

    Hayes, Michael Y; Skodje, Rex T

    2007-03-14

    Experimental crossed-beam studies carried out previously have indicated that the dynamics of the Rydberg-atom-molecule reaction H*+D2-->D*+HD are very similar to those of the corresponding ion-molecule reaction H++D2-->D++HD. The equivalence of the cross sections for these related systems would open up a new approach to the experimental study of ion-molecule reactions. However, a recent experimental and theoretical study has brought to light some important qualitative differences between the Rydberg-atom reaction and the ion-molecule reaction; in particular, the experimental cross section for the Rydberg-atom reaction exhibits a higher degree of forward-backward scattering asymmetry than predicted by a quasiclassical trajectory study of the ion-molecule reaction. In this paper, the authors consider the dynamics of the Rydberg-electron over the course of a reactive collision and the implications of these dynamics for the Rydberg-atom-molecule crossed-beam experiment. Using an approach based on perturbation theory, they estimate the attenuation of the experimental signal due to the Rydberg-electron dynamics as a function of the scattering angle. They show that at least part of the experimental asymmetry can be ascribed to this angle dependent attenuation. Their results offer general insight into the practical aspects of the experimental study of ion-molecule reactions by means of their Rydberg-atom counterparts. PMID:17362067

  7. Design of the 2D electron cyclotron emission imaging instrument for the J-TEXT tokamak

    NASA Astrophysics Data System (ADS)

    Pan, X. M.; Yang, Z. J.; Ma, X. D.; Zhu, Y. L.; Luhmann, N. C.; Domier, C. W.; Ruan, B. W.; Zhuang, G.

    2016-11-01

    A new 2D Electron Cyclotron Emission Imaging (ECEI) diagnostic is being developed for the J-TEXT tokamak. It will provide the 2D electron temperature information with high spatial, temporal, and temperature resolution. The new ECEI instrument is being designed to support fundamental physics investigations on J-TEXT including MHD, disruption prediction, and energy transport. The diagnostic contains two dual dipole antenna arrays corresponding to F band (90-140 GHz) and W band (75-110 GHz), respectively, and comprises a total of 256 channels. The system can observe the same magnetic surface at both the high field side and low field side simultaneously. An advanced optical system has been designed which permits the two arrays to focus on a wide continuous region or two radially separate regions with high imaging spatial resolution. It also incorporates excellent field curvature correction with field curvature adjustment lenses. An overview of the diagnostic and the technical progress including the new remote control technique are presented.

  8. Correlating Structural and Electronic Degrees of Freedom in 2D Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Tung, I.-Cheng; Zhang, Z.; Seyler, K. L.; Jones, A. M.; Clark, G.; Xiao, D.; Laanait, N.; Xu, X.; Wen, H.

    We have conducted a microscopic study of the interplay between structural and electronic degrees of freedom in two-dimensional (2D) transition metal dichalcogenide (TMD) monolayers, multilayers and heterostructures. Using the recently developed full field x-ray reflection interface microscopy with the photoluminescence microscopic probe capability at the Advanced Photon Source, we demonstrated the x-ray reflection imaging of a monolayer 2D material for the first time. The structural variation across an exfoliated WSe2 monolayer is quantified by interlayer spacing relative to the crystal substrate and the smoothness of the layer. This structural information is correlated with the electronic properties of TMDs characterized by the in-situ photoluminescence measurements. This work is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-SC0012509. The use of Advanced Photon Source is supported by U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357.

  9. Enhancement of low-energy electron emission in 2D radioactive films.

    PubMed

    Pronschinske, Alex; Pedevilla, Philipp; Murphy, Colin J; Lewis, Emily A; Lucci, Felicia R; Brown, Garth; Pappas, George; Michaelides, Angelos; Sykes, E Charles H

    2015-09-01

    High-energy radiation has been used for decades; however, the role of low-energy electrons created during irradiation has only recently begun to be appreciated. Low-energy electrons are the most important component of radiation damage in biological environments because they have subcellular ranges, interact destructively with chemical bonds, and are the most abundant product of ionizing particles in tissue. However, methods for generating them locally without external stimulation do not exist. Here, we synthesize one-atom-thick films of the radioactive isotope (125)I on gold that are stable under ambient conditions. Scanning tunnelling microscopy, supported by electronic structure simulations, allows us to directly observe nuclear transmutation of individual (125)I atoms into (125)Te, and explain the surprising stability of the 2D film as it underwent radioactive decay. The metal interface geometry induces a 600% amplification of low-energy electron emission (<10 eV; ref. ) compared with atomic (125)I. This enhancement of biologically active low-energy electrons might offer a new direction for highly targeted nanoparticle therapies.

  10. Plasma scale-length effects on electron energy spectra in high-irradiance laser plasmas.

    PubMed

    Culfa, O; Tallents, G J; Rossall, A K; Wagenaars, E; Ridgers, C P; Murphy, C D; Dance, R J; Gray, R J; McKenna, P; Brown, C D R; James, S F; Hoarty, D J; Booth, N; Robinson, A P L; Lancaster, K L; Pikuz, S A; Faenov, A Ya; Kampfer, T; Schulze, K S; Uschmann, I; Woolsey, N C

    2016-04-01

    An analysis of an electron spectrometer used to characterize fast electrons generated by ultraintense (10^{20}Wcm^{-2}) laser interaction with a preformed plasma of scale length measured by shadowgraphy is presented. The effects of fringing magnetic fields on the electron spectral measurements and the accuracy of density scale-length measurements are evaluated. 2D EPOCH PIC code simulations are found to be in agreement with measurements of the electron energy spectra showing that laser filamentation in plasma preformed by a prepulse is important with longer plasma scale lengths (>8 μm). PMID:27176413

  11. 2D array of cold-electron nanobolometers with double polarised cross-dipole antennas

    PubMed Central

    2012-01-01

    A novel concept of the two-dimensional (2D) array of cold-electron nanobolometers (CEB) with double polarised cross-dipole antennas is proposed for ultrasensitive multimode measurements. This concept provides a unique opportunity to simultaneously measure both components of an RF signal and to avoid complicated combinations of two schemes for each polarisation. The optimal concept of the CEB includes a superconductor-insulator-normal tunnel junction and an SN Andreev contact, which provides better performance. This concept allows for better matching with the junction gate field-effect transistor (JFET) readout, suppresses charging noise related to the Coulomb blockade due to the small area of tunnel junctions and decreases the volume of a normal absorber for further improvement of the noise performance. The reliability of a 2D array is considerably increased due to the parallel and series connections of many CEBs. Estimations of the CEB noise with JFET readout give an opportunity to realise a noise equivalent power (NEP) that is less than photon noise, specifically, NEP = 4 10−19 W/Hz1/2 at 7 THz for an optical power load of 0.02 fW. PMID:22512950

  12. 2D array of cold-electron nanobolometers with double polarised cross-dipole antennas

    NASA Astrophysics Data System (ADS)

    Kuzmin, Leonid S.

    2012-04-01

    A novel concept of the two-dimensional (2D) array of cold-electron nanobolometers (CEB) with double polarised cross-dipole antennas is proposed for ultrasensitive multimode measurements. This concept provides a unique opportunity to simultaneously measure both components of an RF signal and to avoid complicated combinations of two schemes for each polarisation. The optimal concept of the CEB includes a superconductor-insulator-normal tunnel junction and an SN Andreev contact, which provides better performance. This concept allows for better matching with the junction gate field-effect transistor (JFET) readout, suppresses charging noise related to the Coulomb blockade due to the small area of tunnel junctions and decreases the volume of a normal absorber for further improvement of the noise performance. The reliability of a 2D array is considerably increased due to the parallel and series connections of many CEBs. Estimations of the CEB noise with JFET readout give an opportunity to realise a noise equivalent power (NEP) that is less than photon noise, specifically, NEP = 4 10-19 W/Hz1/2 at 7 THz for an optical power load of 0.02 fW.

  13. Quantum Hall effect: The resistivity of a 2D electron gas—a thermodynamic approach

    NASA Astrophysics Data System (ADS)

    Cheremisin, M. V.

    2005-09-01

    Based on a thermodynamic approach, we have calculated the resistivity of a 2D electron gas, assumed dissipationless in a strong quantum limit. Standard measurements, with extra current leads, define the resistivity caused by a combination of Peltier and Seebeck effects. The current causes heating (cooling) at the first (second) sample contacts, due to the Peltier effect. The contact temperatures are different. The measured voltage is equal to the Peltier effect-induced thermoemf which is linear in current. As a result, the resistivity is non-zero as I→0. The resistivity is a universal function of magnetic field and temperature, expressed in fundamental units h/e2. The universal features of magnetotransport data observed in the experiment confirm our predictions.

  14. Finite-size scaling in a 2D disordered electron gas with spectral nodes

    NASA Astrophysics Data System (ADS)

    Sinner, Andreas; Ziegler, Klaus

    2016-08-01

    We study the DC conductivity of a weakly disordered 2D electron gas with two bands and spectral nodes, employing the field theoretical version of the Kubo-Greenwood conductivity formula. Disorder scattering is treated within the standard perturbation theory by summing up ladder and maximally crossed diagrams. The emergent gapless (diffusion) modes determine the behavior of the conductivity on large scales. We find a finite conductivity with an intermediate logarithmic finite-size scaling towards smaller conductivities but do not obtain the logarithmic divergence of the weak-localization approach. Our results agree with the experimentally observed logarithmic scaling of the conductivity in graphene with the formation of a plateau near {{e}2}/π h .

  15. Finite-size scaling in a 2D disordered electron gas with spectral nodes.

    PubMed

    Sinner, Andreas; Ziegler, Klaus

    2016-08-01

    We study the DC conductivity of a weakly disordered 2D electron gas with two bands and spectral nodes, employing the field theoretical version of the Kubo-Greenwood conductivity formula. Disorder scattering is treated within the standard perturbation theory by summing up ladder and maximally crossed diagrams. The emergent gapless (diffusion) modes determine the behavior of the conductivity on large scales. We find a finite conductivity with an intermediate logarithmic finite-size scaling towards smaller conductivities but do not obtain the logarithmic divergence of the weak-localization approach. Our results agree with the experimentally observed logarithmic scaling of the conductivity in graphene with the formation of a plateau near [Formula: see text]. PMID:27270084

  16. Weak-localization approach to a 2D electron gas with a spectral node

    NASA Astrophysics Data System (ADS)

    Ziegler, K.; Sinner, A.

    2015-07-01

    We study a weakly disordered 2D electron gas with two bands and a spectral node within the weak-localization approach and compare its results with those of Gaussian fluctuations around the self-consistent Born approximation. The appearance of diffusive modes depends on the type of disorder. In particular, we find for a random gap a diffusive mode only from ladder contributions, whereas for a random scalar potential the diffusive mode is created by ladder and by maximally crossed contributions. The ladder (maximally crossed) contributions correspond to fermionic (bosonic) Gaussian fluctuations. We calculate the conductivity corrections from the density-density Kubo formula and find a good agreement with the experimentally observed V-shape conductivity of graphene.

  17. 2D MEMS scanning for LIDAR with sub-Nyquist sampling, electronics, and measurement procedure

    NASA Astrophysics Data System (ADS)

    Giese, Thorsten; Janes, Joachim

    2015-05-01

    Electrostatic driven 2D MEMS scanners resonantly oscillate in both axes leading to Lissajous trajectories of a digitally modulated laser beam reflected from the micro mirror. A solid angle of about 0.02 is scanned by a 658nm laser beam with a maximum repetition rate of 350MHz digital pulses. Reflected light is detected by an APD with a bandwidth of 80MHz. The phase difference between the scanned laser light and the light reflected from an obstacle is analyzed by sub-Nyquist sampling. The FPGA-based electronics and software for the evaluation of distance and velocity of objects within the scanning range are presented. Furthermore, the measures to optimize the Lidar accuracy of about 1mm and the dynamic range of up to 2m are examined. First measurements demonstrating the capability of the system and the evaluation algorithms are discussed.

  18. Electronic and geometrical properties of monoatomic and diatomic 2D honeycomb lattices. A DFT study

    NASA Astrophysics Data System (ADS)

    Rojas, Ángela; Rey, Rafael; Fonseca, Karen; Grupo de Óptica e Información Cuántica Team

    Since the discovery of graphene by Geim and Novoselov at 2004, several analogous systems have been theoretically and experimentally studied, due to their technological interest. Both monoatomic lattices, such as silicine and germanene, and diatomic lattices (h-GaAs and h-GaN) have been studied. Using Density Functional Theory we obtain and confirm the chemical stability of these hexagonal 2D systems through the total energy curves as a function of interatomic distance. Unlike graphene, silicine and germanene, gapless materials, h-GaAs and h-GaN exhibit electronic gaps, different from that of the bulk, which could be interesting for the industry. On the other hand, the ab initio band structure calculations for graphene, silicene and germanene show a non-circular cross section around K points, at variance with the prediction of usual Tight-binding models. In fact, we have found that Dirac cones display a dihedral group symmetry. This implies that Fermi speed can change up to 30 % due to the orientation of the wave vector, for both electrons and holes. Traditional analytic studies use the Dirac equation for the electron dynamics at low energies. However, this equation assumes an isotropic, homogeneous and uniform space. Authors would like to thank the División de Investigación Sede Bogotá for their financial support at Universidad Nacional de Colombia. A. M. Rojas-Cuervo would also like to thank the Colciencias, Colombia.

  19. 2D Optical Streaking for Ultra-Short Electron Beam Diagnostics

    SciTech Connect

    Ding, Y.T.; Huang, Z.; Wang, L.; /SLAC

    2011-12-14

    field ionization, which occurs in plasma case, gases species with high field ionization threshold should be considered. For a linear polarized laser, the kick to the ionized electrons depends on the phase of the laser when the electrons are born and the unknown timing jitter between the electron beam and laser beam makes the data analysis very difficult. Here we propose to use a circular polarized laser to do a 2-dimensional (2D) streaking (both x and y) and measure the bunch length from the angular distribution on the screen, where the phase jitter causes only a rotation of the image on the screen without changing of the relative angular distribution. Also we only need to know the laser wavelength for calibration. A similar circular RF deflecting mode was used to measure long bunches. We developed a numerical particle-in-Cell (PIC) code to study the dynamics of ionization electrons with the high energy beam and the laser beam.

  20. Electron transfer and ionic displacements at the origin of the 2D electron gas at the LAO/STO interface: direct measurements with atomic-column spatial resolution.

    PubMed

    Cantoni, Claudia; Gazquez, Jaume; Miletto Granozio, Fabio; Oxley, Mark P; Varela, Maria; Lupini, Andrew R; Pennycook, Stephen J; Aruta, Carmela; di Uccio, Umberto Scotti; Perna, Paolo; Maccariello, Davide

    2012-08-01

    Using state-of-the-art, aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy with atomic-scale spatial resolution, experimental evidence for an intrinsic electronic reconstruction at the LAO/STO interface is shown. Simultaneous measurements of interfacial electron density and system polarization are crucial for establishing the highly debated origin of the 2D electron gas.

  1. Spin-Orbit Interaction and Related Transport Phenomena in 2d Electron and Hole Systems

    NASA Astrophysics Data System (ADS)

    Khaetskii, A.

    Spin-orbit interaction is responsible for many physical phenomena which are under intensive study currently. Here we discuss several of them. The first phenomenon is the edge spin accumulation, which appears due to spin-orbit interaction in 2D mesoscopic structures in the presence of a charge current. We consider the case of a strong spin-orbit-related splitting of the electron spectrum, i.e. a spin precession length is small compared to the mean free path l. The structure can be either in a ballistic regime (when the mean free path is the largest scale in the problem) or quasi-ballistic regime (when l is much smaller than the sample size). We show how physics of edge spin accumulation in different situations should be understood from the point of view of unitarity of boundary scattering. Using transparent method of scattering states, we are able to explain some previous puzzling theoretical results. We clarify the important role of the form of the spin-orbit Hamiltonian, the role of the boundary conditions, etc., and reveal the wrong results obtained in the field by other researchers. The relation between the edge spin density and the bulk spin current in different regimes is discussed. The detailed comparison with the existing theoretical works is presented. Besides, we consider several new transport phenomena which appear in the presence of spin-orbit interaction, for example, magnetotransport phenomena in an external classical magnetic field. In particular, new mechanism of negative magneto-resistance appears which is due to destruction of spin fluxes by the magnetic field, and which can be really pronounced in 2D systems with strong scatterers.

  2. Two-dimensional terahertz correlation spectra of electronic excitations in semiconductor quantum wells.

    PubMed

    Kuehn, W; Reimann, K; Woerner, M; Elsaesser, T; Hey, R

    2011-05-12

    We discuss a novel approach for nonlinear two-dimensional (2D) spectroscopy in the terahertz (THz) frequency range which is based on a collinear interaction geometry of a sequence of THz pulses with the sample. The nonlinear polarization is determined by a phase-resolved measurement of the electric field transmitted through the sample as a function of the delay τ between two phase-locked pulses and the "real" time t. The information provided by a single 2D scan along the τ and t axes is equivalent to that from a noncollinear photon-echo setup equipped with four local oscillators, each interacting with a different diffracted order. We address basic concepts of collinear 2D THz spectroscopy, in particular data analysis and phasing issues. Different rephasing and nonrephasing contributions to the third-order response are separated and 2D correlation spectra derived. As a prototype application, 2D correlation spectra of intersubband excitations of electrons in semiconductor quantum wells are presented.

  3. Electron energy-loss spectra in molecular fluorine

    NASA Technical Reports Server (NTRS)

    Nishimura, H.; Cartwright, D. C.; Trajmar, S.

    1979-01-01

    Electron energy-loss spectra in molecular fluorine, for energy losses from 0 to 17.0 eV, have been taken at incident electron energies of 30, 50, and 90 eV and scattering angles from 5 to 140 deg. Features in the spectra above 11.5 eV energy loss agree well with the assignments recently made from optical spectroscopy. Excitations of many of the eleven repulsive valence excited electronic states are observed and their location correlates reasonably well with recent theoretical results. Several of these excitations have been observed for the first time and four features, for which there are no identifications, appear in the spectra.

  4. Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers

    DOE PAGES

    Anasori, Babak; Shi, Chenyang; Moon, Eun Ju; Xie, Yu; Voigt, Cooper A.; Kent, Paul R. C.; May, Steven J.; Billinge, Simon J. L.; Barsoum, Michel W.; Gogotsi, Yury

    2016-02-24

    In this paper, a transition from metallic to semiconducting-like behavior has been demonstrated in two-dimensional (2D) transition metal carbides by replacing titanium with molybdenum in the outer transition metal (M) layers of M3C2 and M4C3 MXenes. The MXene structure consists of n + 1 layers of near-close packed M layers with C or N occupying the octahedral site between them in an [MX]nM arrangement. Recently, two new families of ordered 2D double transition metal carbides MXenes were discovered, M'2M"C2 and M'2M"2C3 – where M' and M" are two different early transition metals, such as Mo, Cr, Ta, Nb, V, andmore » Ti. The M' atoms only occupy the outer layers and the M" atoms fill the middle layers. In other words, M' atomic layers sandwich the middle M"–C layers. Using X-ray atomic pair distribution function (PDF) analysis on Mo2TiC2 and Mo2Ti2C3 MXenes, we present the first quantitative analysis of structures of these novel materials and experimentally confirm that Mo atoms are in the outer layers of the [MC]nM structures. The electronic properties of these Mo-containing MXenes are compared with their Ti3C2 counterparts, and are found to be no longer metallic-like conductors; instead the resistance increases mildly with decreasing temperatures. Density functional theory (DFT) calculations suggest that OH terminated Mo–Ti MXenes are semiconductors with narrow band gaps. Measurements of the temperature dependencies of conductivities and magnetoresistances have confirmed that Mo2TiC2Tx exhibits semiconductor-like transport behavior, while Ti3C2Tx is a metal. Finally, this finding opens new avenues for the control of the electronic and optical applications of MXenes and for exploring new applications, in which semiconducting properties are required.« less

  5. Destabilization of 2D magnetic current sheets by resonance with bouncing electron - a new theory

    NASA Astrophysics Data System (ADS)

    Fruit, Gabriel; Louarn, Philippe; Tur, Anatoly

    2016-07-01

    In the general context of understanding the possible destabilization of the magnetotail before a substorm, we propose a kinetic model for electromagnetic instabilities in resonant interaction with trapped bouncing electrons. The geometry is clearly 2D and uses Harris sheet profile. Fruit et al. 2013 already used this model to investigate the possibilities of electrostatic instabilities. Tur et al. 2014 generalizes the model for full electromagnetic perturbations. Starting with a modified Harris sheet as equilibrium state, the linearized gyrokinetic Vlasov equation is solved for electromagnetic fluctuations with period of the order of the electron bounce period (a few seconds). The particle motion is restricted to its first Fourier component along the magnetic field and this allows the complete time integration of the non local perturbed distribution functions. The dispersion relation for electromagnetic modes is finally obtained through the quasi neutrality condition and the Ampere's law for the current density. The present talk will focus on the main results of this theory. The electrostatic version of the model may be applied to the near-Earth environment (8-12 R_{E}) where beta is rather low. It is showed that inclusion of bouncing electron motion may enhance strongly the growth rate of the classical drift wave instability. This model could thus explain the generation of strong parallel electric fields in the ionosphere and the formation of aurora beads with wavelength of a few hundreds of km. In the electromagnetic version, it is found that for mildly stretched current sheet (B_{z} > 0.1 B _{lobes}) undamped modes oscillate at typical electron bounce frequency with wavelength of the order of the plasma sheet thickness. As the stretching of the plasma sheet becomes more intense, the frequency of these normal modes decreases and beyond a certain threshold in B_{z}/B _{lobes}, the mode becomes explosive (pure imaginary frequency) with typical growing rate of a few

  6. Comparative analysis of characteristic electron energy loss spectra and inelastic scattering cross-section spectra of Fe

    NASA Astrophysics Data System (ADS)

    Parshin, A. S.; Igumenov, A. Yu.; Mikhlin, Yu. L.; Pchelyakov, O. P.; Zhigalov, V. S.

    2016-05-01

    The inelastic electron scattering cross section spectra of Fe have been calculated based on experimental spectra of characteristic reflection electron energy loss as dependences of the product of the inelastic mean free path by the differential inelastic electron scattering cross section on the electron energy loss. It has been shown that the inelastic electron scattering cross-section spectra have certain advantages over the electron energy loss spectra in the analysis of the interaction of electrons with substance. The peaks of energy loss in the spectra of characteristic electron energy loss and inelastic electron scattering cross sections have been determined from the integral and differential spectra. It has been shown that the energy of the bulk plasmon is practically independent of the energy of primary electrons in the characteristic electron energy loss spectra and monotonically increases with increasing energy of primary electrons in the inelastic electron scattering cross-section spectra. The variation in the maximum energy of the inelastic electron scattering cross-section spectra is caused by the redistribution of intensities over the peaks of losses due to various excitations. The inelastic electron scattering cross-section spectra have been analyzed using the decomposition of the spectra into peaks of the energy loss. This method has been used for the quantitative estimation of the contributions from different energy loss processes to the inelastic electron scattering cross-section spectra of Fe and for the determination of the nature of the energy loss peaks.

  7. Copper(II) phthalocyanine: Electronic and vibrational tunneling spectra

    SciTech Connect

    Hipps, K.W. )

    1989-08-10

    Inelastic electron tunneling spectra (IETS) obtained from Al-AlO{sub x}-CuPc-M junctions (M = Pb or Tl) are presented and compared with previous reports. Improved experimental methods allow them to report the entire spectrum in the region below 16,000 cm{sup {minus}1} in both bias directions. In contrast to previous studies, they will show that (a) tunneling spectra are very dependent upon the AlO{sub x}/CuPc and CuPc/M imbedded interfaces, (b) spectra contain both temperature-dependent and temperature-independent features, and (c) certain electronic and the vibrational features depend on junction bias.

  8. Theoretical investigation on the vibrational and electronic spectra of three isomeric forms of dicobalt octacarbonyl

    NASA Astrophysics Data System (ADS)

    Karakaş, Duran; Kariper, Sultan Erkan

    2014-03-01

    Three isomeric forms of dicobalt octacarbonyl, [Co2(CO)8], with C2v, D3d and D2d point group were optimized by using density functional theory (DFT/B3LYP) method with LANL2DZ basis set for the cobalt atoms and 6-31G(d) basis set for the other atoms in the gas phase. Electronic structures, carbonyl stretching frequencies and Mulliken population analysis were determined from the optimized structures. Electronic structures indicate that each of the dicobalt octacarbonyl isomers have been constituted from two trigonal bipyramidal geometry. While the isomer C2v has two bridged carbonyl groups, in the isomers D3d and D2d all carbonyl groups are coordinating as terminal. The calculated C-O stretching frequencies are in a good agreement with experimental frequencies. Experimental C-O stretching frequencies were assigned to isomers according to the calculated frequencies. Mulliken population analysis show that free carbonyl ligands transfer their electron to the cobalt atoms during formation of the complexes. The electronic spectra of isomers were obtained by using time dependent density functional theory (TD-DFT/B3LYP) method with LANL2DZ basis set for the cobalt atoms and 6-31G(d) basis set for the other atoms in the gas phase. The theoretical electronic spectra of isomers are in a good agreement with experimental spectra. The calculated bands at 277.9, 278.1 and 284.1 nm for isomers C2v, D2d and D3d were assigned to metal-ligand charge transfer transitions and the shoulder at 344.6 nm was assigned to pure metal center transitions for isomer D3d.

  9. Spectroscopy of emergent states in strongly interacting 2D electron systems

    NASA Astrophysics Data System (ADS)

    Hirjibehedin, Cyrus Farokh

    In this dissertation I present my recent resonant inelastic light scattering studies of the remarkable emergent states formed by strongly interacting 2D electron systems. I describe the first experimental determinations of long wavelength, low energy dispersions in the fractional quantum Hall (FQH) regime. The demonstration of existence of well defined modes at small wavevectors for the nu = 1/3 state gives a measure of the macroscopic extent of the quantum fluid beyond the micron length scale. I report evidence of a novel splitting of modes and discuss interpretations of these modes as two-roton states. I report the first studies to probe the boundary between different FQH sequences that occurs at nu = 1/3. Evidence of the coexistence of excitations from both sequences at distinct energy scales is uncovered. The abrupt appearance of lower energy modes at nu ≲ 1/3 suggests a change in the quantum ground state on crossing the nu = 1/3 boundary. The coexistence of excitations indicates a layered set of excitations of different quasiparticle flavors from a single ground state. I discuss the resonant enhancements of light scattering for spin excitations at nu = 1/3, which are strongest near photoluminescence bands assigned in the literature to negatively charged excitons. The observed enhancement profiles are interpreted by scattering mechanisms with intermediate transitions to states with charged excitonic excitations. We fabricated the first ultra-low density quantum structures and were able to show that light scattering methods are sensitive enough to probe systems currently reaching as low as n = 7.7 x 108cm -2 at wavevectors large enough to show correlation and non-local effects. I find well-defined plasmons with dispersions that deviate from the long wavelength q limit, suggesting evidence of large correlation effects. I discuss the use of light scattering to measure the electron temperature through the anti-Stokes/Stokes scattering ratio, highlighting the

  10. Dynamics of quantal heating in electron systems with discrete spectra

    NASA Astrophysics Data System (ADS)

    Dietrich, Scott; Mayer, William; Vitkalov, Sergey; Bykov, A. A.

    2015-05-01

    The temporal evolution of quantal Joule heating of two-dimensional (2D) electrons in a GaAs quantum well placed in quantizing magnetic fields is studied using a difference-frequency method. The method is based on measurements of the electron conductivity oscillating at the beat frequency f =f1-f2 between two microwaves applied to the 2D system at frequencies f1 and f2. The method provides direct access to the dynamical characteristics of the heating and yields the inelastic-scattering time τi n of 2D electrons. The obtained τi n is strongly temperature dependent, varying from 0.13 ns at 5.5 K to 1 ns at 2.4 K in magnetic field B =0.333 T . When the temperature T exceeds the Landau-level separation, the relaxation rate 1 /τi n is proportional to T2, indicating electron-electron interaction as the dominant mechanism limiting the quantal heating. At lower temperatures, the rate tends to be proportional to T3, indicating considerable contribution from electron-phonon scattering.

  11. Dynamics of Quantal Heating in Electron Systems with Discrete Spectra

    NASA Astrophysics Data System (ADS)

    Mayer, William; Dietrich, Scott; Vitkalov, Sergey; Bykov, Alexey

    2015-03-01

    The temporal evolution of quantal Joule heating of 2D electrons in GaAs quantum well placed in quantizing magnetic fields is studied using a difference frequency method. The method is based on measurements of the electron conductivity oscillating at the beat frequency f =f1 -f2 between two microwaves applied to 2D system at frequencies f1 and f2. The method provides direct access to the dynamical characteristics of the heating and yields the inelastic scattering time τin of 2D electrons. The obtained τin is strongly temperature dependent, varying from 0.13 ns at 5.5K to 1 ns at 2.4K in magnetic field B=0.333T. When temperature T exceeds the Landau level separation the relaxation rate 1 /τin is proportional to T2, indicating the electron-electron interaction as the dominant mechanism limiting the quantal heating. At lower temperatures the rate tends to be proportional to T3, indicating considerable contribution from electron-phonon scattering. This work was supported by the National Science Foundation (DMR 1104503), the Russian Foundation for Basic Research (project no.14-02-01158) and the Ministry of Education and Science of the Russian Federation.

  12. Measurement of a 2D fast-ion velocity distribution function by tomographic inversion of fast-ion D-alpha spectra

    NASA Astrophysics Data System (ADS)

    Salewski, M.; Geiger, B.; Jacobsen, A. S.; García-Muñoz, M.; Heidbrink, W. W.; Korsholm, S. B.; Leipold, F.; Madsen, J.; Moseev, D.; Nielsen, S. K.; Rasmussen, J.; Stejner, M.; Tardini, G.; Weiland, M.; the ASDEX Upgrade Team

    2014-02-01

    We present the first measurement of a local fast-ion 2D velocity distribution function f(v‖, v⊥). To this end, we heated a plasma in ASDEX Upgrade by neutral beam injection and measured spectra of fast-ion Dα (FIDA) light from the plasma centre in three views simultaneously. The measured spectra agree very well with synthetic spectra calculated from a TRANSP/NUBEAM simulation. Based on the measured FIDA spectra alone, we infer f(v‖, v⊥) by tomographic inversion. Salient features of our measurement of f(v‖, v⊥) agree reasonably well with the simulation: the measured as well as the simulated f(v‖, v⊥) are lopsided towards negative velocities parallel to the magnetic field, and they have similar shapes. Further, the peaks in the simulation of f(v‖, v⊥) at full and half injection energies of the neutral beam also appear in the measurement at similar velocity-space locations. We expect that we can measure spectra in up to seven views simultaneously in the next ASDEX Upgrade campaign which would further improve measurements of f(v‖, v⊥) by tomographic inversion.

  13. Time-domain calculations of the 1D and 2D spectra of resonantly-coupled vibrations in liquids and proteins

    NASA Astrophysics Data System (ADS)

    Torii, Hajime

    2012-12-01

    A time-domain computational method for calculating 1D and 2D spectra of resonantly-coupled vibrations in condensed-phase systems is presented. This method simultaneously takes into account the diagonal frequency modulations, the off-diagonal vibrational couplings, and the dynamics of the system, and is applicable to systems of wide interest, e.g., the O-H stretching modes of water and alcohols, and the amide I modes of proteins. The case of the amide I mode of (Ala-d)4 in D2O solution is shown as an example.

  14. Final LDRD report : the physics of 1D and 2D electron gases in III-nitride heterostructure NWs.

    SciTech Connect

    Armstrong, Andrew M.; Arslan, Ilke; Upadhya, Prashanth C.; Morales, Eugenia T.; Leonard, Francois Leonard; Li, Qiming; Wang, George T.; Talin, Albert Alec; Prasankumar, Rohit P.; Lin, Yong

    2009-09-01

    The proposed work seeks to demonstrate and understand new phenomena in novel, freestanding III-nitride core-shell nanowires, including 1D and 2D electron gas formation and properties, and to investigate the role of surfaces and heterointerfaces on the transport and optical properties of nanowires, using a combined experimental and theoretical approach. Obtaining an understanding of these phenomena will be a critical step that will allow development of novel, ultrafast and ultraefficient nanowire-based electronic and photonic devices.

  15. TSAR: a program for automatic resonance assignment using 2D cross-sections of high dimensionality, high-resolution spectra.

    PubMed

    Zawadzka-Kazimierczuk, Anna; Koźmiński, Wiktor; Billeter, Martin

    2012-09-01

    While NMR studies of proteins typically aim at structure, dynamics or interactions, resonance assignments represent in almost all cases the initial step of the analysis. With increasing complexity of the NMR spectra, for example due to decreasing extent of ordered structure, this task often becomes both difficult and time-consuming, and the recording of high-dimensional data with high-resolution may be essential. Random sampling of the evolution time space, combined with sparse multidimensional Fourier transform (SMFT), allows for efficient recording of very high dimensional spectra (≥4 dimensions) while maintaining high resolution. However, the nature of this data demands for automation of the assignment process. Here we present the program TSAR (Tool for SMFT-based Assignment of Resonances), which exploits all advantages of SMFT input. Moreover, its flexibility allows to process data from any type of experiments that provide sequential connectivities. The algorithm was tested on several protein samples, including a disordered 81-residue fragment of the δ subunit of RNA polymerase from Bacillus subtilis containing various repetitive sequences. For our test examples, TSAR achieves a high percentage of assigned residues without any erroneous assignments. PMID:22806130

  16. First predictions of rotationally resolved infrared spectra of dideuteromethane ((12)CH2D2) from potential energy and dipole moment surfaces.

    PubMed

    Rey, Michaël; Nikitin, Andrei V; Tyuterev, Vladimir G

    2015-05-21

    We report the variationally computed infrared spectrum of (12)CH2D2 using our recent potential energy and dipole moment methane surfaces, which have been initially derived in the irreducible tensor representation adapted to the tetrahedral symmetry of the major isotopologue (12)CH4. The nuclear motion calculations are accomplished by combining the normal-mode Eckart-Watson Hamiltonian with isotopic and symmetry transformations. Our direct vibrational calculations are compared to the 93 observed band centers up to 6300 cm(-1). Except for two outliers the root-mean-square deviation is 0.22 cm(-1) and the maximum error is 0.7 cm(-1) without empirical adjustment of parameters. The work aims at filling the gap concerning missing line strength information for this molecule. Theoretical spectra predictions are given up to J = 25 and, for the very first time, ab initio intensity predictions for rovibrational line transitions are in good qualitative agreement with available experimental spectra. PMID:25905903

  17. Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

    PubMed

    Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

    2012-11-21

    Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

  18. Two-dimensional B-C-O alloys: a promising class of 2D materials for electronic devices.

    PubMed

    Zhou, Si; Zhao, Jijun

    2016-04-28

    Graphene, a superior 2D material with high carrier mobility, has limited application in electronic devices due to zero band gap. In this regard, boron and nitrogen atoms have been integrated into the graphene lattice to fabricate 2D semiconducting heterostructures. It is an intriguing question whether oxygen can, as a replacement of nitrogen, enter the sp2 honeycomb lattice and form stable B-C-O monolayer structures. Here we explore the atomic structures, energetic and thermodynamic stability, and electronic properties of various 2D B-C-O alloys using first-principles calculations. Our results show that oxygen can be stably incorporated into the graphene lattice by bonding with boron. The B and O species favor forming alternate patterns into the chain- or ring-like structures embedded in the pristine graphene regions. These B-C-O hybrid sheets can be either metals or semiconductors depending on the B : O ratio. The semiconducting (B2O)nCm and (B6O3)nCm phases exist under the B- and O-rich conditions, and possess a tunable band gap of 1.0-3.8 eV and high carrier mobility, retaining ∼1000 cm2 V(-1) s(-1) even for half coverage of B and O atoms. These B-C-O alloys form a new class of 2D materials that are promising candidates for high-speed electronic devices.

  19. A Bioactive Carbon Nanotube-Based Ink for Printing 2D and 3D Flexible Electronics.

    PubMed

    Shin, Su Ryon; Farzad, Raziyeh; Tamayol, Ali; Manoharan, Vijayan; Mostafalu, Pooria; Zhang, Yu Shrike; Akbari, Mohsen; Jung, Sung Mi; Kim, Duckjin; Comotto, Mattia; Annabi, Nasim; Al-Hazmi, Faten Ebrahim; Dokmeci, Mehmet R; Khademhosseini, Ali

    2016-05-01

    The development of electrically conductive carbon nanotube-based inks is reported. Using these inks, 2D and 3D structures are printed on various flexible substrates such as paper, hydrogels, and elastomers. The printed patterns have mechanical and electrical properties that make them beneficial for various biological applications. PMID:26915715

  20. Electronic structure of disordered CuPd alloys by positron-annihilation 2D-ACAR

    SciTech Connect

    Smedskjaer, L.C.; Benedek, R.; Siegel, R.W.; Legnini, D.G.; Stahulak, M.D.; Bansil, A.

    1988-01-01

    We report 2D-ACAR experiments and KKR CPA calculations on alpha-phase single-crystal Cu/sub 1-x/Pd/sub x/ in the range x less than or equal to 0.25. The flattening of the Fermi surface near (110) with increasing x predicted by theory is confirmed by our experimental results. 16 refs., 2 figs.

  1. A Bioactive Carbon Nanotube-Based Ink for Printing 2D and 3D Flexible Electronics.

    PubMed

    Shin, Su Ryon; Farzad, Raziyeh; Tamayol, Ali; Manoharan, Vijayan; Mostafalu, Pooria; Zhang, Yu Shrike; Akbari, Mohsen; Jung, Sung Mi; Kim, Duckjin; Comotto, Mattia; Annabi, Nasim; Al-Hazmi, Faten Ebrahim; Dokmeci, Mehmet R; Khademhosseini, Ali

    2016-05-01

    The development of electrically conductive carbon nanotube-based inks is reported. Using these inks, 2D and 3D structures are printed on various flexible substrates such as paper, hydrogels, and elastomers. The printed patterns have mechanical and electrical properties that make them beneficial for various biological applications.

  2. Orphan spin operators enable the acquisition of multiple 2D and 3D magic angle spinning solid-state NMR spectra

    PubMed Central

    Gopinath, T.; Veglia, Gianluigi

    2013-01-01

    We propose a general method that enables the acquisition of multiple 2D and 3D solid-state NMR spectra for U-13C, 15N-labeled proteins. This method, called MEIOSIS (Multiple ExperIments via Orphan SpIn operatorS), makes it possible to detect four coherence transfer pathways simultaneously, utilizing orphan (i.e., neglected) spin operators of nuclear spin polarization generated during 15N-13C cross polarization (CP). In the MEIOSIS experiments, two phase-encoded free-induction decays are decoded into independent nuclear polarization pathways using Hadamard transformations. As a proof of principle, we show the acquisition of multiple 2D and 3D spectra of U-13C, 15N-labeled microcrystalline ubiquitin. Hadamard decoding of CP coherences into multiple independent spin operators is a new concept in solid-state NMR and is extendable to many other multidimensional experiments. The MEIOSIS method will increase the throughput of solid-state NMR techniques for microcrystalline proteins, membrane proteins, and protein fibrils. PMID:23676036

  3. Orphan spin operators enable the acquisition of multiple 2D and 3D magic angle spinning solid-state NMR spectra

    NASA Astrophysics Data System (ADS)

    Gopinath, T.; Veglia, Gianluigi

    2013-05-01

    We propose a general method that enables the acquisition of multiple 2D and 3D solid-state NMR spectra for U-13C, 15N-labeled proteins. This method, called MEIOSIS (Multiple ExperIments via Orphan SpIn operatorS), makes it possible to detect four coherence transfer pathways simultaneously, utilizing orphan (i.e., neglected) spin operators of nuclear spin polarization generated during 15N-13C cross polarization (CP). In the MEIOSIS experiments, two phase-encoded free-induction decays are decoded into independent nuclear polarization pathways using Hadamard transformations. As a proof of principle, we show the acquisition of multiple 2D and 3D spectra of U-13C, 15N-labeled microcrystalline ubiquitin. Hadamard decoding of CP coherences into multiple independent spin operators is a new concept in solid-state NMR and is extendable to many other multidimensional experiments. The MEIOSIS method will increase the throughput of solid-state NMR techniques for microcrystalline proteins, membrane proteins, and protein fibrils.

  4. Synthesis of wavelet envelope in 2-D random media having power-law spectra: comparison with FD simulations

    NASA Astrophysics Data System (ADS)

    Sato, Haruo; Fehler, Michael C.

    2016-10-01

    The envelope broadening and the peak delay of the S-wavelet of a small earthquake with increasing travel distance are results of scattering by random velocity inhomogeneities in the earth medium. As a simple mathematical model, Sato proposed a new stochastic synthesis of the scalar wavelet envelope in 3-D von Kármán type random media when the centre wavenumber of the wavelet is in the power-law spectral range of the random velocity fluctuation. The essential idea is to split the random medium spectrum into two components using the centre wavenumber as a reference: the long-scale (low-wavenumber spectral) component produces the peak delay and the envelope broadening by multiple scattering around the forward direction; the short-scale (high-wavenumber spectral) component attenuates wave amplitude by wide angle scattering. The former is calculated by the Markov approximation based on the parabolic approximation and the latter is calculated by the Born approximation. Here, we extend the theory for the envelope synthesis of a wavelet in 2-D random media, which makes it easy to compare with finite difference (FD) simulation results. The synthetic wavelet envelope is analytically written by using the random medium parameters in the angular frequency domain. For the case that the power spectral density function of the random velocity fluctuation has a steep roll-off at large wavenumbers, the envelope broadening is small and frequency independent, and scattering attenuation is weak. For the case of a small roll-off, however, the envelope broadening is large and increases with frequency, and the scattering attenuation is strong and increases with frequency. As a preliminary study, we compare synthetic wavelet envelopes with the average of FD simulation wavelet envelopes in 50 synthesized random media, which are characterized by the RMS fractional velocity fluctuation ε = 0.05, correlation scale a = 5 km and the background wave velocity V0 = 4 km s-1. We use the radiation

  5. Synthesis of Wavelet Envelope in 2-D Random Media Having Power-Law Spectra: Comparison with FD Simulations

    NASA Astrophysics Data System (ADS)

    Sato, Haruo; Fehler, Michael C.

    2016-07-01

    The envelope broadening and the peak delay of the S-wavelet of a small earthquake with increasing travel distance are results of scattering by random velocity inhomogeneities in the earth medium. As a simple mathematical model, Sato (2016) proposed a new stochastic synthesis of the scalar wavelet envelope in 3-D von Kármán type random media when the center wavenumber of the wavelet is in the power-law spectral range of the random velocity fluctuation. The essential idea is to split the random medium spectrum into two components using the center wavenumber as a reference: the long-scale (low-wavenumber spectral) component produces the peak delay and the envelope broadening by multiple scattering around the forward direction; the short-scale (high-wavenumber spectral) component attenuates wave amplitude by wide angle scattering. The former is calculated by the Markov approximation based on the parabolic approximation and the latter is calculated by the Born approximation. Here, we extend the theory for the envelope synthesis of a wavelet in 2-D random media, which makes it easy to compare with finite difference (FD) simulation results. The synthetic wavelet envelope is analytically written by using the random medium parameters in the angular frequency domain. For the case that the power spectral density function of the random velocity fluctuation has a steep roll-off at large wavenumbers, the envelope broadening is small and frequency independent, and scattering attenuation is weak. For the case of a small roll-off, however, the envelope broadening is large and increases with frequency, and the scattering attenuation is strong and increases with frequency. As a preliminary study, we compare synthetic wavelet envelopes with the average of FD simulation wavelet envelopes in 50 synthesized random media, which are characterized by the RMS fractional velocity fluctuation ε=0.05, correlation scale a =5 km and the background wave velocity V0=4 km/s. We use the radiation

  6. Combined treatment of relaxation and fluctuation dynamics in the calculation of two-dimensional electronic spectra

    SciTech Connect

    Seibt, Joachim; Pullerits, Tõnu

    2014-09-21

    While the theoretical description of population transfer subsequent to electronic excitation in combination with a line shape function description of vibrational dynamics in the context of 2D-spectroscopy is well-developed under the assumption of different timescales of population transfer and fluctuation dynamics, the treatment of the interplay between both kinds of processes lacks a comprehensive description. To bridge this gap, we use the cumulant expansion approach to derive response functions, which account for fluctuation dynamics and population transfer simultaneously. We compare 2D-spectra of a model system under different assumptions about correlations between fluctuations and point out under which conditions a simplified treatment is justified. Our study shows that population transfer and dissipative fluctuation dynamics cannot be described independent of each other in general. Advantages and limitations of the proposed calculation method and its compatibility with the modified Redfield description are discussed.

  7. VIBA-Lab 3.0: Computer program for simulation and semi-quantitative analysis of PIXE and RBS spectra and 2D elemental maps

    NASA Astrophysics Data System (ADS)

    Orlić, Ivica; Mekterović, Darko; Mekterović, Igor; Ivošević, Tatjana

    2015-11-01

    VIBA-Lab is a computer program originally developed by the author and co-workers at the National University of Singapore (NUS) as an interactive software package for simulation of Particle Induced X-ray Emission and Rutherford Backscattering Spectra. The original program is redeveloped to a VIBA-Lab 3.0 in which the user can perform semi-quantitative analysis by comparing simulated and measured spectra as well as simulate 2D elemental maps for a given 3D sample composition. The latest version has a new and more versatile user interface. It also has the latest data set of fundamental parameters such as Coster-Kronig transition rates, fluorescence yields, mass absorption coefficients and ionization cross sections for K and L lines in a wider energy range than the original program. Our short-term plan is to introduce routine for quantitative analysis for multiple PIXE and XRF excitations. VIBA-Lab is an excellent teaching tool for students and researchers in using PIXE and RBS techniques. At the same time the program helps when planning an experiment and when optimizing experimental parameters such as incident ions, their energy, detector specifications, filters, geometry, etc. By "running" a virtual experiment the user can test various scenarios until the optimal PIXE and BS spectra are obtained and in this way save a lot of expensive machine time.

  8. Two-dimensional B-C-O alloys: a promising class of 2D materials for electronic devices

    NASA Astrophysics Data System (ADS)

    Zhou, Si; Zhao, Jijun

    2016-04-01

    Graphene, a superior 2D material with high carrier mobility, has limited application in electronic devices due to zero band gap. In this regard, boron and nitrogen atoms have been integrated into the graphene lattice to fabricate 2D semiconducting heterostructures. It is an intriguing question whether oxygen can, as a replacement of nitrogen, enter the sp2 honeycomb lattice and form stable B-C-O monolayer structures. Here we explore the atomic structures, energetic and thermodynamic stability, and electronic properties of various 2D B-C-O alloys using first-principles calculations. Our results show that oxygen can be stably incorporated into the graphene lattice by bonding with boron. The B and O species favor forming alternate patterns into the chain- or ring-like structures embedded in the pristine graphene regions. These B-C-O hybrid sheets can be either metals or semiconductors depending on the B : O ratio. The semiconducting (B2O)nCm and (B6O3)nCm phases exist under the B- and O-rich conditions, and possess a tunable band gap of 1.0-3.8 eV and high carrier mobility, retaining ~1000 cm2 V-1 s-1 even for half coverage of B and O atoms. These B-C-O alloys form a new class of 2D materials that are promising candidates for high-speed electronic devices.Graphene, a superior 2D material with high carrier mobility, has limited application in electronic devices due to zero band gap. In this regard, boron and nitrogen atoms have been integrated into the graphene lattice to fabricate 2D semiconducting heterostructures. It is an intriguing question whether oxygen can, as a replacement of nitrogen, enter the sp2 honeycomb lattice and form stable B-C-O monolayer structures. Here we explore the atomic structures, energetic and thermodynamic stability, and electronic properties of various 2D B-C-O alloys using first-principles calculations. Our results show that oxygen can be stably incorporated into the graphene lattice by bonding with boron. The B and O species favor

  9. Layer-by-Layer Assembled 2D Montmorillonite Dielectrics for Solution-Processed Electronics.

    PubMed

    Zhu, Jian; Liu, Xiaolong; Geier, Michael L; McMorrow, Julian J; Jariwala, Deep; Beck, Megan E; Huang, Wei; Marks, Tobin J; Hersam, Mark C

    2016-01-01

    Layer-by-layer assembled 2D montmorillonite nanosheets are shown to be high-performance, solution-processed dielectrics. These scalable and spatially uniform sub-10 nm thick dielectrics yield high areal capacitances of ≈600 nF cm(-2) and low leakage currents down to 6 × 10(-9) A cm(-2) that enable low voltage operation of p-type semiconducting single-walled carbon nanotube and n-type indium gallium zinc oxide field-effect transistors. PMID:26514248

  10. Beyond Graphene: Electronic and Mechanical Properties of Defective 2-D Materials

    NASA Astrophysics Data System (ADS)

    Terrones, Humberto

    One of the challenges in the production of 2-D materials is the synthesis of defect free systems which can achieve the desired properties for novel applications. However, the reality so far indicates that we need to deal with defective systems and understand their main features in order to perform defect engineering in such a way that we can engineer a new material. In this talk I discuss first, the introduction of defects in a hierarchic way starting from 2-D graphene to form giant Schwarzites or graphene foams, which also can exhibit further defects, thus we can have several levels of defectiveness. In this context, it will be shown that giant Schwarzites, depending on their symmetry, can exhibit Dirac-Fermion behavior and further, possess protected topological states as shown by other authors. Regarding the mechanical properties of these systems, it is possible to tune the Poisson Ratio by the addition of defects, thus shedding light to the explanation of the almost zero Poisson ratios in experimentally obtained graphene foams. Second, the idea of Haeckelites, a planar sp2 graphene-like structure with heptagons and pentagons, can be extended to transition metal dichalcogenides (TMDs) with square and octagonal-like defects, finding semi-metallic behaviors with Dirac-Fermions, and even topological insulating properties. National Science Foundation (EFRI-1433311).

  11. Binary and ternary recombination of H2D(+) and HD2(+) ions with electrons at 80 K.

    PubMed

    Dohnal, Petr; Kálosi, Ábel; Plašil, Radek; Roučka, Štěpán; Kovalenko, Artem; Rednyk, Serhiy; Johnsen, Rainer; Glosík, Juraj

    2016-08-24

    The recombination of deuterated trihydrogen cations with electrons has been studied in afterglow plasmas containing mixtures of helium, argon, hydrogen and deuterium. By monitoring the fractional abundances of H3(+), H2D(+), HD2(+) and D3(+) as a function of the [D2]/[H2] ratio using infrared absorption observed in a cavity ring down absorption spectrometer (CRDS), it was possible to deduce effective recombination rate coefficients for H2D(+) and HD2(+) ions at a temperature of 80 K. From pressure dependences of the measured effective recombination rate coefficients the binary and the ternary recombination rate coefficients for both ions have been determined. The inferred binary and ternary recombination rate coefficients are: αbinH2D(80 K) = (7.1 ± 4.2) × 10(-8) cm(3) s(-1), αbinHD2(80 K) = (8.7 ± 2.5) × 10(-8) cm(3) s(-1), KH2D(80 K) = (1.1 ± 0.6) × 10(-25) cm(6) s(-1) and KHD2(80 K) = (1.5 ± 0.4) × 10(-25) cm(6) s(-1). PMID:27506912

  12. Increasing the lego of 2D electronics materials: silicene and germanene, graphene's new synthetic cousins

    NASA Astrophysics Data System (ADS)

    Le Lay, Guy; Salomon, Eric; Angot, Thierry; Eugenia Dávila, Maria

    2015-05-01

    The realization of the first Field Effect Transistors operating at room temperature, based on a single layer silicene channel, open up highly promising perspectives, e.g., typically, for applications in digital electronics. Here, we describe recent results on the growth, characterization and electronic properties of novel synthetic two-dimensional materials beyond graphene, namely silicene and germanene, its silicon and germanium counterparts.

  13. The electronic spectra of mu-peroxodicobalt(III) complexes

    NASA Technical Reports Server (NTRS)

    Miskowski, Vincent M.

    1987-01-01

    Problems found in the determination of the electronic spectra of mu-peroxodicobalt(III) complexes are considered, and the common formation of different mu-peroxocomplexes upon oxygenation of Co(II)-ligand solutions is discussed. Three classes of spectra have been identified: (1) planar single bridged complexes; (2) nonplanar single-bridged complexes with a dihedral angle near 145 deg; and (3) dibridged mu-OH(-),O2(2-) complexes with a dihedral angle near 60 deg. All of the peroxide ligand-to-metal charge-transfer spectra are found to be consistent with a simple model that assumes a sinusoidal dependence of pi-asterisk O2(2-) energies and sigma-overlaps upon the dihedral angle.

  14. Electronic spectra and structures of some biologically important xanthines

    NASA Astrophysics Data System (ADS)

    Shukla, M. K.; Mishra, P. C.

    1994-08-01

    Electronic absorption and fluorescence spectra of aqueous solutions of xanthine, caffeine, theophylline and theobromine have been studied at different pH. The observed spectra have been interpreted in terms of neutral and ionic forms of the molecules with the help of molecular orbital calculations. At neutral and acidic pH, the spectra can be assigned to the corresponding most stable neutral forms, with the exception that the fluorescence of xanthine at acidic pH appears to originate from the lowest singlet excited state of a cation of the molecule. At alkaline pH, xanthine and theophylline exist mainly as their monoanions. In xanthine and theophylline at alkaline pH, fluorescence originates from the lowest singlet excited state of the corresponding anion. However, in caffeine and theobromine, even at alkaline pH, fluorescence belongs to the neutral species. On the whole, the properties of xanthine are quite different from those of the methyl xanthines.

  15. Reorientation of the Stripe Phase of 2D Electrons by a Minute Density Modulation

    NASA Astrophysics Data System (ADS)

    Mueed, M. A.; Hossain, Md. Shafayat; Pfeiffer, L. N.; West, K. W.; Baldwin, K. W.; Shayegan, M.

    2016-08-01

    Interacting two-dimensional electrons confined in a GaAs quantum well exhibit isotropic transport when the Fermi level resides in the first excited (N =1 ) Landau level. Adding an in-plane magnetic field (B||) typically leads to an anisotropic, stripelike (nematic) phase of electrons with the stripes oriented perpendicular to the B|| direction. Our experimental data reveal how a periodic density modulation, induced by a surface strain grating from strips of negative electron-beam resist, competes against the B||-induced orientational order of the stripe phase. Even a minute (<0.25 %) density modulation is sufficient to reorient the stripes along the direction of the surface grating.

  16. Ray tracing of Electron Bernstein Waves in 2D for C-2 Equilibrium

    NASA Astrophysics Data System (ADS)

    Trask, E.; Kruszelnicki, J.; Harvey, R. W.; Petrov, Yu.; TAE Team

    2013-10-01

    Ray propagation in the electron cyclotron range of frequencies (ECRF) has been studied for simulated two dimensional equilibria on the C-2 device. Studies have been performed using the Genray ray tracing code, with modifications to allow ray trajectories on open magnetic flux surfaces. Primary studies are focused on Electron Bernstein Wave (EBW) coupling mechanisms to study the potential for microwave heating of Field Reversed Configurations (FRC).

  17. Electronic spectra from TDDFT and machine learning in chemical space

    SciTech Connect

    Ramakrishnan, Raghunathan; Hartmann, Mia; Tapavicza, Enrico; Lilienfeld, O. Anatole von

    2015-08-28

    Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities.

  18. The electron impact mass spectra of di- and trinitrofluoranthenes.

    PubMed

    Ramdahl, T; Zielinska, B; Arey, J; Kondrat, R W

    1988-07-01

    The fragmentation pathways of a series of 18 dinitrofluoranthenes (DNF) and four trinitrofluoranthenes have been studied under electron impact conditions. In general, multiple losses of NO2, NO and CO from the molecular ion were observed. Quinonoid ions were observed in the spectra of DNF containing conjugated nitro groups. In addition, some unique fragmentation pathways were detected in the ortho-substituted 1,2- and 2,3-DNF and in the peri-substituted 3,4-DNF.

  19. Dynamic polarization of graphene by moving external charges: Comparison with 2D electron gas

    NASA Astrophysics Data System (ADS)

    Borka, D.; Radović, I.; Mišković, Z. L.

    2011-06-01

    We calculate the stopping and image forces on a point charge moving over a single-layer graphene grown on an SiC substrate, and compare them with forces arising when a charge moves over a two-dimensional electron gas (2DEG) in an Ag monolayer on a Si substrate. Given that both these systems constitute a one-atom thick 2DEG, major differences are found in the velocity and distance dependencies of the two forces owing to different electronic structures of the respective 2DEG. Within the massless Dirac fermion picture of graphene's π electron bands, the inter-band single particle excitations are found to affect the stopping and image forces at high speeds in a substantial way, whereas such excitations are absent in the 2DEG of the metallic layer described by a single parabolic band.

  20. Oxide 2D electron gases as a route for high carrier densities on (001) Si

    SciTech Connect

    Kornblum, Lior; Jin, Eric N.; Kumah, Divine P.; Walker, Fred J.; Ernst, Alexis T.; Broadbridge, Christine C.; Ahn, Charles H.

    2015-05-18

    Two dimensional electron gases (2DEGs) formed at the interfaces of oxide heterostructures draw considerable interest owing to their unique physics and potential applications. Growing such heterostructures on conventional semiconductors has the potential to integrate their functionality with semiconductor device technology. We demonstrate 2DEGs on a conventional semiconductor by growing GdTiO{sub 3}-SrTiO{sub 3} on silicon. Structural analysis confirms the epitaxial growth of heterostructures with abrupt interfaces and a high degree of crystallinity. Transport measurements show the conduction to be an interface effect, ∼9 × 10{sup 13} cm{sup −2} electrons per interface. Good agreement is demonstrated between the electronic behavior of structures grown on Si and on an oxide substrate, validating the robustness of this approach to bridge between lab-scale samples to a scalable, technologically relevant materials system.

  1. Fast Ion Induced Shearing of 2D Alfven Eigenmodes Measured by Electron Cyclotron Emission Imaging

    SciTech Connect

    Tobias, Ben; Classen, I.G.J.; Domier, C. W.; Heidbrink, W.; Luhmann, N.C.; Nazikian, Raffi; Park, H.K.; Spong, Donald A; Van Zeeland, Michael

    2011-01-01

    Two-dimensional images of electron temperature perturbations are obtained with electron cyclotron emission imaging (ECEI) on the DIII-D tokamak and compared to Alfven eigenmode structures obtained by numerical modeling using both ideal MHD and hybrid MHD-gyrofluid codes. While many features of the observations are found to be in excellent agreement with simulations using an ideal MHD code (NOVA), other characteristics distinctly reveal the influence of fast ions on the mode structures. These features are found to be well described by the nonperturbative hybrid MHD-gyrofluid model TAEFL.

  2. Electron-impact excitation of the Rb 7 2S1/2, 8 2S1/2, 5 2D3/2, and 6 2D3/2 states

    NASA Astrophysics Data System (ADS)

    Wei, Zuyi; Flynn, Connor; Redd, Aaron; Stumpf, Bernhard

    1993-03-01

    Electron-impact cross sections for excitation of the 7 2S1/2, 8 2S1/2, 5 2D3/2, and 6 2D3/2 states of rubidium have been measured from threshold to 1000 eV. The optical-excitation-function method has been employed in a crossed atom- and electron-beam apparatus. Relative, total (cascade including) experimental cross sections are made absolute by comparison with the known total cross section of the Rb D1 line. Total excitation cross sections are compared with theoretical calculations employing first Born approximation and theoretical branching ratios. Born cross sections for the 7 2S1/2 and 8 2S1/2 states are obtained from the literature, while Born cross sections for the 5 2D3/2, 6 2D3/2, and all cascading states are calculated in this paper. At high energies, the measured total 2D3/2 state cross sections show 1/E behavior and converge to first Born theory; for E>100 eV, experiment and theory agree within 6.7% for 5 2D3/2 and within 3.7% for 6 2D3/2. The total cross sections for the 2S1/2 states do not converge to Born theory even at 1000 eV, and it is shown that this cannot be attributed to cascading. At low energies, 2S1/2 and 2D3/2 state total excitation cross sections have similar shapes with sharply peaked maxima at about 0.9 eV above threshold. After cascading is corrected using first Born theory, estimated experimental cross sections for direct excitation of higher fine-structure states of rubidium are given.

  3. SPE-LEEM Studies on the Surface and Electronic Structure of 2-D Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Yeh, Po-Chun; Jin, Wencan; Zaki, Nader; Zhang, Datong; Sadowski, Jerzy; Al-Mahboob, Abdullah; van de Zande, Arend; Chenet, Daniel; Dadap, Jerry; Herman, Irving; Sutter, Petter; Hone, James; Osgood, Richard

    2014-03-01

    In this work, we studied the surface and electronic structure of monolayer and few-layer exfoliated MoS2 and WSe2, as well as chemical-vapor-deposition (CVD) grown MoS2, using Spectroscopic Photoemission and Low Energy Electron Microscope (SPE-LEEM). LEEM measurements reveal that, unlike exfoliated MoS2, CVD-grown MoS2 exhibits grain-boundary alterations due to surface strain. However, LEEM and micro-probe low energy electron diffraction show that the quality of CVD-grown MoS2 is comparable to that of exfoliated MoS2. Micrometer-scale angle-resolved photoemission spectroscopy (ARPES) measurement on exfoliated MoS2 and WSe2 single-crystals provides direct evidence for the shifting of the valence band maximum from Γ to K, when the layer number is thinned down to one, as predicted by density functional theory. Our measurements of the k-space resolved electronic structure allow for further comparison with other theoretical predictions and with transport measurements. Session I and II

  4. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    SciTech Connect

    Lin, Lin; Yang, Chao; Lu, Jiangfeng; Ying, Lexing; E, Weinan

    2009-09-25

    We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

  5. Parallel FE Electron-Photon Transport Analysis on 2-D Unstructured Mesh

    SciTech Connect

    Drumm, C.R.; Lorenz, J.

    1999-03-02

    A novel solution method has been developed to solve the coupled electron-photon transport problem on an unstructured triangular mesh. Instead of tackling the first-order form of the linear Boltzmann equation, this approach is based on the second-order form in conjunction with the conventional multi-group discrete-ordinates approximation. The highly forward-peaked electron scattering is modeled with a multigroup Legendre expansion derived from the Goudsmit-Saunderson theory. The finite element method is used to treat the spatial dependence. The solution method is unique in that the space-direction dependence is solved simultaneously, eliminating the need for the conventional inner iterations, a method that is well suited for massively parallel computers.

  6. Comparison of optical and electron spectra in an infra-red free electron laser

    SciTech Connect

    MacLeod, A.M.; Gillespie, W.A.; Martin, P.F.

    1995-12-31

    Time-resolved electron and optical spectra recently acquired at the FELIX facility are presented, showing the evolution of the respective macropulses. A comparison is made between the optical power output during the macropulse and the measured power extracted from the electron beam using a simple model of the cavity losses. Data are available for a wide range of operating conditions: the wavelength range is from 9 {mu}m to 28 {mu}m and detuning are between 1/4{lambda} and 2{lambda}. The effect of rapid electron beam energy changes on the optical and electron spectra will also be discussed.

  7. Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the 35Cl-⋯H2/D2 complexes

    NASA Astrophysics Data System (ADS)

    Buchachenko, A. A.; Grinev, T. A.; Kłos, J.; Bieske, E. J.; Szczȩśniak, M. M.; Chałasiński, G.

    2003-12-01

    Three-dimensional potential energy and dipole moment surfaces of the Cl--H2 system are calculated ab initio by means of a coupled cluster method with single and double excitations and noniterative correction to triple excitations with augmented correlation consistent quadruple-zeta basis set supplemented with bond functions, and represented in analytical forms. Variational calculations of the energy levels up to the total angular momentum J=25 provide accurate estimations of the measured rotational spectroscopic constants of the ground van der Waals levels n=0 of the Cl-⋯H2/D2 complexes although they underestimate the red shifts of the mid-infrared spectra with v=0→v=1 vibrational excitation of the monomer. They also attest to the accuracy of effective radial interaction potentials extracted previously from experimental data using the rotational RKR procedure. Vibrational predissociation of the Cl-⋯H2/D2(v=1) complexes is shown to follow near-resonant vibrational-to-rotational energy transfer mechanism so that more than 97% of the product monomers are formed in the highest accessible rotational level. This mechanism explains the strong variation of the predissociation rate with isotopic content and nuclear spin form of the complex. Strong deviation of the observed relative abundances of ortho and para forms of the complexes from those of the monomers is qualitatively explained by the secondary ligand exchange reactions in the ionic beam, within the simple thermal equilibrium model. Positions and intensities of the hot v=0, n=1→v=1, n=1 and combination v=0, n=0→v=1, n=1 bands are predicted, and implications to the photoelectron spectroscopy of the complex are briefly discussed.

  8. Toward the Accurate Simulation of Two-Dimensional Electronic Spectra

    NASA Astrophysics Data System (ADS)

    Giussani, Angelo; Nenov, Artur; Segarra-Martí, Javier; Jaiswal, Vishal K.; Rivalta, Ivan; Dumont, Elise; Mukamel, Shaul; Garavelli, Marco

    2015-06-01

    Two-dimensional pump-probe electronic spectroscopy is a powerful technique able to provide both high spectral and temporal resolution, allowing the analysis of ultrafast complex reactions occurring via complementary pathways by the identification of decay-specific fingerprints. [1-2] The understanding of the origin of the experimentally recorded signals in a two-dimensional electronic spectrum requires the characterization of the electronic states involved in the electronic transitions photoinduced by the pump/probe pulses in the experiment. Such a goal constitutes a considerable computational challenge, since up to 100 states need to be described, for which state-of-the-art methods as RASSCF and RASPT2 have to be wisely employed. [3] With the present contribution, the main features and potentialities of two-dimensional electronic spectroscopy are presented, together with the machinery in continuous development in our groups in order to compute two-dimensional electronic spectra. The results obtained using different level of theory and simulations are shown, bringing as examples the computed two-dimensional electronic spectra for some specific cases studied. [2-4] [1] Rivalta I, Nenov A, Cerullo G, Mukamel S, Garavelli M, Int. J. Quantum Chem., 2014, 114, 85 [2] Nenov A, Segarra-Martí J, Giussani A, Conti I, Rivalta I, Dumont E, Jaiswal V K, Altavilla S, Mukamel S, Garavelli M, Faraday Discuss. 2015, DOI: 10.1039/C4FD00175C [3] Nenov A, Giussani A, Segarra-Martí J, Jaiswal V K, Rivalta I, Cerullo G, Mukamel S, Garavelli M, J. Chem. Phys. submitted [4] Nenov A, Giussani A, Fingerhut B P, Rivalta I, Dumont E, Mukamel S, Garavelli M, Phys. Chem. Chem. Phys. Submitted [5] Krebs N, Pugliesi I, Hauer J, Riedle E, New J. Phys., 2013,15, 08501

  9. Tunable Plasmonic Reflection by Bound 1D Electron States in a 2D Dirac Metal.

    PubMed

    Jiang, B-Y; Ni, G X; Pan, C; Fei, Z; Cheng, B; Lau, C N; Bockrath, M; Basov, D N; Fogler, M M

    2016-08-19

    We show that the surface plasmons of a two-dimensional Dirac metal such as graphene can be reflected by linelike perturbations hosting one-dimensional electron states. The reflection originates from a strong enhancement of the local optical conductivity caused by optical transitions involving these bound states. We propose that the bound states can be systematically created, controlled, and liquidated by an ultranarrow electrostatic gate. Using infrared nanoimaging, we obtain experimental evidence for the locally enhanced conductivity of graphene induced by a carbon nanotube gate, which supports this theoretical concept. PMID:27588873

  10. Tunable Plasmonic Reflection by Bound 1D Electron States in a 2D Dirac Metal

    NASA Astrophysics Data System (ADS)

    Jiang, B.-Y.; Ni, G. X.; Pan, C.; Fei, Z.; Cheng, B.; Lau, C. N.; Bockrath, M.; Basov, D. N.; Fogler, M. M.

    2016-08-01

    We show that the surface plasmons of a two-dimensional Dirac metal such as graphene can be reflected by linelike perturbations hosting one-dimensional electron states. The reflection originates from a strong enhancement of the local optical conductivity caused by optical transitions involving these bound states. We propose that the bound states can be systematically created, controlled, and liquidated by an ultranarrow electrostatic gate. Using infrared nanoimaging, we obtain experimental evidence for the locally enhanced conductivity of graphene induced by a carbon nanotube gate, which supports this theoretical concept.

  11. Theoretical predictions on the electronic structure and charge carrier mobility in 2D Phosphorus sheets

    PubMed Central

    Xiao, Jin; Long, Mengqiu; Zhang, Xiaojiao; Ouyang, Jun; Xu, Hui; Gao, Yongli

    2015-01-01

    We have investigated the electronic structure and carrier mobility of four types of phosphorous monolayer sheet (α-P, β-P,γ-P and δ-P) using density functional theory combined with Boltzmann transport method and relaxation time approximation. It is shown that α-P, β-P and γ-P are indirect gap semiconductors, while δ-P is a direct one. All four sheets have ultrahigh carrier mobility and show anisotropy in-plane. The highest mobility value is ~3 × 105 cm2V−1s−1, which is comparable to that of graphene. Because of the huge difference between the hole and electron mobilities, α-P, γ-P and δ-P sheets can be considered as n-type semiconductors, and β-P sheet can be considered as a p-type semiconductor. Our results suggest that phosphorous monolayer sheets can be considered as a new type of two dimensional materials for applications in optoelectronics and nanoelectronic devices. PMID:26035176

  12. Electronic and vibrational spectra of some rare earth trifluoromethanesulfonates crystals

    NASA Astrophysics Data System (ADS)

    Paul, P.; Ghosh, M.; Neogy, D.; Mallick, P. K.

    2011-01-01

    The Raman and infrared spectra of some rare earth (dysprosium and terbium) trifluoromethanesulfonates crystals have been analyzed. Different vibrational frequencies of trifluoromethanesulfonate ions (CF 3SO 3-) are identified and assigned to different vibrations of the SO 3 and CF 3 groups. Electronic transitions of R 3+ ions (R = Dy, Tb) in these salts have been assigned to transitions from the ground to different energy levels of the ground multiplet. The electronic energy levels of the rare earth ions are also determined theoretically with the help of single electron crystal field theory. They are found to yield results not only in good agreement with the observed spectral data but also in good conformity with those obtained previously from magnetic measurements.

  13. Electronic and vibrational spectra of some rare earth trifluoromethanesulfonates crystals.

    PubMed

    Paul, P; Ghosh, M; Neogy, D; Mallick, P K

    2011-01-01

    The Raman and infrared spectra of some rare earth (dysprosium and terbium) trifluoromethanesulfonates crystals have been analyzed. Different vibrational frequencies of trifluoromethanesulfonate ions (CF3SO3-) are identified and assigned to different vibrations of the SO3 and CF3 groups. Electronic transitions of R3+ ions (R=Dy, Tb) in these salts have been assigned to transitions from the ground to different energy levels of the ground multiplet. The electronic energy levels of the rare earth ions are also determined theoretically with the help of single electron crystal field theory. They are found to yield results not only in good agreement with the observed spectral data but also in good conformity with those obtained previously from magnetic measurements.

  14. EPR and electronic absorption spectra of copper bearing turquoise mineral

    NASA Astrophysics Data System (ADS)

    Sharma, K. B. N.; Moorthy, L. R.; Reddy, B. J.; Vedanand, S.

    1988-10-01

    Electron paramagnetic resonance and optical absorption spectra of turquoise have been studied both at room and low temperatures. It is concluded from the EPR spectra that the ground state of Cu 2+ ion in turquoise is 2A g(d x2- y2) and it is sited in an elongated rhombic octahedron (D 2π). The observed absorption bands at 14970 and 18354 cm -1 are assigned at 2A g→ 2B 1 g( dx2- y2→ xy) and 2A g→[ su2B 3g(d x 2-y 2→d yz) respectively assuming D 2π symmetry which are inconsistent with EPR studies. The three bands in the NIR region are attributed to combinations of fundamental modes of the H 2O molecule present in the sample.

  15. A Study of Two Dimensional Electron Gas Using 2D Fourier Transform Spectroscopy

    NASA Astrophysics Data System (ADS)

    McIntyre, Carl; Paul, Jagannath; Karaiskaj, Denis

    2015-03-01

    The dephasing of FES was measured in a symmetrically modulation doped 12 nm single quantum well GaAs/AlGaAs two dimensional electron gas system using time integrated four wave mixing (TIFWM) and a two dimensional Fourier transform spectroscopy (2DFTS). At high in-well carrier densities of ~4 x 1011 cm-2, many body effects that are prevalent and measurable with non-linear optical spectroscopy. Effects of exciton-exciton and exciton-phonon scattering events, exciton populations, and biexciton formation are detectable at these carrier concentrations. Homogeneous linewidths obtained from 2DFT and TIFWM yield a zero Kelvin linewidth of 1.42 meV and an acoustic phonon scattering coefficient of 158 μ eV/K. These observations indicate a rapid increase in homogeneous linewidth with increased temperature. NSF REU Grant # DMR-1263066: REU Site in Applied Physics at USF.

  16. Parallel Finite Element Electron-Photon Transport Analysis on 2-D Unstructured Mesh

    SciTech Connect

    Drumm, C.R.

    1999-01-01

    A computer code has been developed to solve the linear Boltzmann transport equation on an unstructured mesh of triangles, from a Pro/E model. An arbitriwy arrangement of distinct material regions is allowed. Energy dependence is handled by solving over an arbitrary number of discrete energy groups. Angular de- pendence is treated by Legendre-polynomial expansion of the particle cross sections and a discrete ordinates treatment of the particle fluence. The resulting linear system is solved in parallel with a preconditioned conjugate-gradients method. The solution method is unique, in that the space-angle dependence is solved si- multaneously, eliminating the need for the usual inner iterations. Electron cross sections are obtained from a Goudsrnit-Saunderson modifed version of the CEPXS code. A one-dimensional version of the code has also been develop@ for testing and development purposes.

  17. Characterization of saturated MHD instabilities through 2D electron temperature profile reconstruction from 1D ECE measurements

    NASA Astrophysics Data System (ADS)

    Sertoli, M.; Horváth, L.; Pokol, G. I.; Igochine, V.; Barrera, L.

    2013-05-01

    A new method for the reconstruction of two-dimensional (2D) electron temperature profiles in the presence of saturated magneto-hydro-dynamic (MHD) modes from the one-dimensional (1D) electron cyclotron emission (ECE) diagnostic is presented. The analysis relies on harmonic decomposition of the electron temperature oscillations through short time Fourier transforms and requires rigid poloidal mode rotation as the only assumption. The method is applicable to any magnetic perturbation as long as the poloidal and toroidal mode numbers m and n are known. Its application to the case of a (m, n) = (1, 1) internal kink mode on ASDEX Upgrade is presented and a new way to estimate the mode displacement is explained. For such modes, it is shown that the higher order harmonics usually visible in the ECE spectrogram arise also for the pure m = n = 1 mode and that they cannot be directly associated with m = n > 1 magnetic perturbations. This method opens up new possibilities for electron heat transport studies in the presence of saturated MHD modes and a way to disentangle the impurity density contributions from electron temperature effects in the analysis of the soft x-ray data.

  18. Rotational Analysis of Bands in the High-Resolution Infrared Spectra of cis,cis- and trans,trans-1,4-difluorobutadiene-2-d1

    SciTech Connect

    Craig, Norman C.; Easterday, Clay C.; Nemchick, Deacon J.; Williamson, Drew; Sams, Robert L.

    2012-02-01

    Pure samples of cis,cis- and trans,trans-1,4-difluorobutadiene-2-d1 have been synthesized, and high-resolution (0.0015 cm-1) infrared spectra have been recorded for these nonpolar molecules in the gas phase. For the cis,cis isomer, the rotational structure in two C-type bands at 775 and 666 cm-1 and one A-type band at 866 cm-1 has been analyzed to yield a combined set of 2020 ground state combination differences (GSCDs). Ground state rotational constants fit to these GSCDs are A0 = 0.4195790(4), B0 = 0.0536508(8), and C0 = 0.0475802(9) cm-1. For the trans,trans isomer, three Ctype bands at 856, 839, and 709 cm-1 have been investigated to give a combined set of 1624 GSCDs. Resulting ground state rotational constants for this isomer are A0 = 0.9390117(8), B0 = 0.0389225(4), and C0 = 0.0373778(3) cm-1. Small inertial defects confirm the planarity of both isomers in the ground state. Upper state rotational constants have been determined for most of the transitions. The ground state rotational constants for the two isotopologues will contribute to the data set needed for determining semiexperimental equilibrium structures for the nonpolar isomers of 1,4- difluorobutadiene.

  19. Electron Emission Sites on Carbon Nanotubes and the Energy Spectra

    NASA Astrophysics Data System (ADS)

    Oshima, Chuhei; Matsuda, Kohei; Kona, Takayuki; Mogami, Yuhta; Komaki, Masashi; Murata, Yoshitaka; Yamashita, Tetsutane; Saito, Yahachi; Hata, Koichi; Takakura, Akihiro

    2001-11-01

    Two kinds of electron emission sites on carbon nanotubes have been clarified; one is a nanoprotrusion exhibiting deformed honeycomb structures composed of carbon hexagons,pentagons and possibly heptagons. The other is either an edged species or adsorbates. The emission spectra show two characteristic features; a broad main peak as compared with theoretical curves based on Fowler-Nordheim theory, and an additional shoulder at about 0.5 eV from EF, of which the features are observed independent of the emission direction. The broad main peak may indicate that energy band bending occurs near the emission sites.

  20. Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine

    NASA Astrophysics Data System (ADS)

    Allan, Michael; Regeta, Khrystyna; Gorfinkiel, Jimena D.; Mašín, Zdeněk; Grimme, Stefan; Bannwarth, Christoph

    2016-05-01

    The article briefly reviews three subjects recently investigated in Fribourg: (i) electron collisions with surfaces of ionic liquids, (ii) two-dimensional (2D) electron energy loss spectra and (iii) resonances in absolute cross sections for electronic excitation of unsaturated compounds. Electron energy loss spectra of four ionic liquids revealed a number of excited states, including triplet states. A solution of a dye in an ionic liquid showed an energy-loss band of the solute, but not in all ionic liquids. 2D spectra reveal state-to-state information (given resonance to given final state) and are shown to be an interesting means to gain insight into dynamics of nuclear motion in resonances. Absolute cross sections for pyrimidine are reported as a function of scattering angle and as a function of electron energy. They reveal resonant structure which was reproduced very nicely by R-matrix calculations. The calculation provided an assignment of the resonances which reveals common patterns in compounds containing double bonds.

  1. Investigation of the electronic absorption spectra and the circular dichroism spectra of binuclear tetra-. mu. -mandelato complexes of Mo/sub 2//sup 4 +/

    SciTech Connect

    Golovaneva, I.F.; Akhmedov, E.L.; Kotel'nikova, A.S.

    1987-05-01

    The IR, electronic absorption, and circular dichroism spectra of the binuclear tetra-..mu..-mandelates of molybdenum(II) (Mo/sub 2//D-(-)-OOCCH(OH)C/sub 6/H/sub 5///sub 4/) and (Mo/sub 2//L-(+)-OOCCH(OH)C/sub 6/H/sub 5///sub 4/) have been studied. It has been established that Cotton effects are induced in all the electronic transitions of the symmetric (Mo/sub 2/O/sub 8/)chromophore under the influence of the asymmetric atom of the optically active mandelato ligand. The observed electronic transitions have been assigned on the basis of an analysis of the spectroscopic data obtained.

  2. Electronic Structure calculations in a 2D SixGe1-x alloy under an applied electric field

    NASA Astrophysics Data System (ADS)

    Padilha, José. Eduardo; Pontes, Renato B.; Seixas, Leandro; da Silva, António J. R.; Fazzio, Adalberto

    2013-03-01

    The recent advances and promises in nanoscience and nanotechnology have been focused on hexagonal materials, mainly on carbon-based nanostructures. Recently, new candidates have been raised, where the greatest efforts are devoted to a new hexagonal and buckled material made of silicon, named Silicene. This new material presents an energy gap due to spin-orbit interaction of approximately 1.5 meV, where the measurement of quantum spin Hall effect(QSHE) can be made experimentally. Some investigations also show that the QSHE in 2D low-buckled hexagonal structures of germanium is present. Since the similarities, and at the same time the differences, between Si and Ge, over the years, have motivated a lot of investigations in these materials. In this work we performed systematic investigations on the electronic structure and band topology in both ordered and disordered SixGe1-x alloys monolayer with 2D honeycomb geometry by first-principles calculations. We show that an applied electric field can tune the gap size for both alloys. However, as a function of electric field, the disordered alloy presents a W-shaped behavior, similarly to the pure Si or Ge, whereas for the ordered alloy a V-shaped behavior is observed. This work is supported by CAPES, CNPq and FAPESP.

  3. Electronic spectra of C4H3Cl+ isomers

    NASA Astrophysics Data System (ADS)

    Chakrabarty, S.; Rudnev, V.; Fulara, J.; Dietsche, R.; Nagy, A.; Garkusha, I.; Mazzotti, F. J.; Rice, C. A.; Maier, J. P.

    2012-12-01

    Two experimental methods were applied to identify the structure and electronic transitions of C4H3Cl+ isomers. The first is a direct absorption technique where mass-selected ions are embedded in 6 K neon matrices using a mass-selected ion beam and absorption spectra of different C4H3Cl+ isomers were thus observed. The second is a gas phase method on ions which have been collisional cooled with cryogenic helium inside of a 22-pole ion trap. The c-type (1)2 A‧ ← X 2 A″ electronic transition of a C4H3Cl+ isomer could then be measured by a one-colour, two-photon technique at 20 and 50 K in the gas phase. The two sets of data, complemented by calculated excitation energies, allowed the assignment of particular isomers. Rotational structure in the gas phase spectra was resolved for C4H3 35Cl+ and C4H3 37Cl+ isomers of cis-1-chlorobutenynylium. The analysis leads to the spectroscopic constants: T 00 = 19 184.680(5), ? , ? , ? , ? , ? and ? (all in cm-1).

  4. Electronic spectra of the tetraphenylcyclobutadienecyclopentadienylnickel(II) cation and radical

    DOE PAGES

    Peter R. Craig; Miller, John R.; Havlas, Zdenek; Trujillo, Marianela; Rempala, Pawel; Kirby, James P.; Noll, Bruce C.; Michl, Josef

    2016-05-02

    In this study, properties of the tetraphenylcyclobutadienecyclopentadienylnickel(II) cation 1 and its tetra-o-fluoro derivative 1a have been measured and calculated. The B3LYP/TZP optimized geometry of the free cation 1 agrees with a single-crystal X-ray diffraction structure except that in the crystal one of the phenyl substituents is strongly twisted to permit a close-packing interaction of two of its hydrogens with a nearby BF–4 anion. The low-energy parts of the solution electronic absorption and magnetic circular dichroism (MCD) spectra of 1 and 1a have been interpreted by comparison with TD-DFT (B3LYP/TZP) results. Reduction or pulse radiolysis lead to a neutral 19-electron radical,more » whose visible absorption and MCD spectra have been recorded and interpreted as well. The reduction is facilitated by ~0.1 V upon going from 1 to 1a« less

  5. Very Local Interstellar Spectra for Galactic Electrons, Protons and Helium

    NASA Astrophysics Data System (ADS)

    Potgieter, Marius

    2014-10-01

    The local interstellar spectra (LIS) for cosmic rays at energies below ˜30 GeV/nuc are increasingly obscured from view at Earth by solar modulation, the lower the energy becomes. These charged particles encounter significant changes in the heliosphere, over an 11-year cycle, which include processes such as convection, diffusion, adiabatic energy losses and gradient, curvature and current sheet drifts. Particle drifts cause charge-sign-dependent modulation and a 22-year cycle, adding complexity to determining the respective very LIS from observations only at Earth. However, with measurements now made by the Voyager 1 spacecraft in the vicinity of the heliopause, it is possible to determine a very LIS for galactic electrons between ˜5 and ˜120 MeV. At these low energies, also galactic protons observed in the outer heliosphere had been completely obscured by the so-called anomalous component which is accelerated inside the heliosheath. Since August 2012, these anomalous cosmic rays are substantially depleted at Voyager 1 so that for cosmic ray ions, it is now possible to obtain a lower limit to their very LIS. Combining numerical modelling of solar modulation with the accurate measurements by the PAMELA mission and with Voyager observations, the lower limit of the very LIS for electrons, protons and helium and other ions can be determined from ˜5 MeV and above. These spectra are called heliopause spectra which is considered to be the lowest possible very LIS. Also, from an astrophysics point of view, the determination of what can be called a very LIS, not just an averaged galactic spectrum, is encouraging. The mentioned aspects are discussed, focusing on a comparison of recent heliospheric observations and corresponding solar modulation modelling.

  6. A Stochastic Hill Climbing Approach for Simultaneous 2D Alignment and Clustering of Cryogenic Electron Microscopy Images.

    PubMed

    Reboul, Cyril F; Bonnet, Frederic; Elmlund, Dominika; Elmlund, Hans

    2016-06-01

    A critical step in the analysis of novel cryogenic electron microscopy (cryo-EM) single-particle datasets is the identification of homogeneous subsets of images. Methods for solving this problem are important for data quality assessment, ab initio 3D reconstruction, and analysis of population diversity due to the heterogeneous nature of macromolecules. Here we formulate a stochastic algorithm for identification of homogeneous subsets of images. The purpose of the method is to generate improved 2D class averages that can be used to produce a reliable 3D starting model in a rapid and unbiased fashion. We show that our method overcomes inherent limitations of widely used clustering approaches and proceed to test the approach on six publicly available experimental cryo-EM datasets. We conclude that, in each instance, ab initio 3D reconstructions of quality suitable for initialization of high-resolution refinement are produced from the cluster centers. PMID:27184214

  7. Spectrally edited 2D 13Csbnd 13C NMR spectra without diagonal ridge for characterizing 13C-enriched low-temperature carbon materials

    NASA Astrophysics Data System (ADS)

    Johnson, Robert L.; Anderson, Jason M.; Shanks, Brent H.; Fang, Xiaowen; Hong, Mei; Schmidt-Rohr, Klaus

    2013-09-01

    Two robust combinations of spectral editing techniques with 2D 13Csbnd 13C NMR have been developed for characterizing the aromatic components of 13C-enriched low-temperature carbon materials. One method (exchange with protonated and nonprotonated spectral editing, EXPANSE) selects cross peaks of protonated and nearby nonprotonated carbons, while the other technique, dipolar-dephased double-quantum/single-quantum (DQ/SQ) NMR, selects signals of bonded nonprotonated carbons. Both spectra are free of a diagonal ridge, which has many advantages: Cross peaks on the diagonal or of small intensity can be detected, and residual spinning sidebands or truncation artifacts associated with the diagonal ridge are avoided. In the DQ/SQ experiment, dipolar dephasing of the double-quantum coherence removes protonated-carbon signals; this approach also eliminates the need for high-power proton decoupling. The initial magnetization is generated with minimal fluctuation by combining direct polarization, cross polarization, and equilibration by 13C spin diffusion. The dipolar dephased DQ/SQ spectrum shows signals from all linkages between aromatic rings, including a distinctive peak from polycondensed aromatics. In EXPANSE NMR, signals of protonated carbons are selected in the first spectral dimension by short cross polarization combined with dipolar dephasing difference. This removes ambiguities of peak assignment to overlapping signals of nonprotonated and protonated aromatic carbons, e.g. near 125 ppm. Spin diffusion is enhanced by dipolar-assisted rotational resonance. Before detection, Csbnd H dipolar dephasing by gated decoupling is applied, which selects signals of nonprotonated carbons. Thus, only cross peaks due to magnetization originating from protonated C and ending on nearby nonprotonated C are retained. Combined with the chemical shifts deduced from the cross-peak position, this double spectral editing defines the bonding environment of aromatic, COO, and Cdbnd O carbons

  8. Kondo effect at low electron density and high particle-hole asymmetry in 1D, 2D, and 3D

    NASA Astrophysics Data System (ADS)

    Žitko, Rok; Horvat, Alen

    2016-09-01

    Using the perturbative scaling equations and the numerical renormalization group, we study the characteristic energy scales in the Kondo impurity problem as a function of the exchange coupling constant J and the conduction-band electron density. We discuss the relation between the energy gain (impurity binding energy) Δ E and the Kondo temperature TK. We find that the two are proportional only for large values of J , whereas in the weak-coupling limit the energy gain is quadratic in J , while the Kondo temperature is exponentially small. The exact relation between the two quantities depends on the detailed form of the density of states of the band. In the limit of low electron density the Kondo screening is affected by the strong particle-hole asymmetry due to the presence of the band-edge van Hove singularities. We consider the cases of one- (1D), two- (2D), and three-dimensional (3D) tight-binding lattices (linear chain, square lattice, cubic lattice) with inverse-square-root, step-function, and square-root onsets of the density of states that are characteristic of the respective dimensionalities. We always find two different regimes depending on whether TK is higher or lower than μ , the chemical potential measured from the bottom of the band. For 2D and 3D, we find a sigmoidal crossover between the large-J and small-J asymptotics in Δ E and a clear separation between Δ E and TK for TK<μ . For 1D, there is, in addition, a sizable intermediate-J regime where the Kondo temperature is quadratic in J due to the diverging density of states at the band edge. Furthermore, we find that in 1D the particle-hole asymmetry leads to a large decrease of TK compared to the standard result obtained by approximating the density of states to be constant (flat-band approximation), while in 3D the opposite is the case; this is due to the nontrivial interplay of the exchange and potential scattering renormalization in the presence of particle-hole asymmetry. The 2D square

  9. Titanium trisulfide (TiS3): a 2D semiconductor with quasi-1D optical and electronic properties.

    PubMed

    Island, Joshua O; Biele, Robert; Barawi, Mariam; Clamagirand, José M; Ares, José R; Sánchez, Carlos; van der Zant, Herre S J; Ferrer, Isabel J; D'Agosta, Roberto; Castellanos-Gomez, Andres

    2016-01-01

    We present characterizations of few-layer titanium trisulfide (TiS3) flakes which, due to their reduced in-plane structural symmetry, display strong anisotropy in their electrical and optical properties. Exfoliated few-layer flakes show marked anisotropy of their in-plane mobilities reaching ratios as high as 7.6 at low temperatures. Based on the preferential growth axis of TiS3 nanoribbons, we develop a simple method to identify the in-plane crystalline axes of exfoliated few-layer flakes through angle resolved polarization Raman spectroscopy. Optical transmission measurements show that TiS3 flakes display strong linear dichroism with a magnitude (transmission ratios up to 30) much greater than that observed for other anisotropic two-dimensional (2D) materials. Finally, we calculate the absorption and transmittance spectra of TiS3 in the random-phase-approximation (RPA) and find that the calculations are in qualitative agreement with the observed experimental optical transmittance. PMID:26931161

  10. Titanium trisulfide (TiS3): a 2D semiconductor with quasi-1D optical and electronic properties

    PubMed Central

    Island, Joshua O.; Biele, Robert; Barawi, Mariam; Clamagirand, José M.; Ares, José R.; Sánchez, Carlos; van der Zant, Herre S. J.; Ferrer, Isabel J.; D’Agosta, Roberto; Castellanos-Gomez, Andres

    2016-01-01

    We present characterizations of few-layer titanium trisulfide (TiS3) flakes which, due to their reduced in-plane structural symmetry, display strong anisotropy in their electrical and optical properties. Exfoliated few-layer flakes show marked anisotropy of their in-plane mobilities reaching ratios as high as 7.6 at low temperatures. Based on the preferential growth axis of TiS3 nanoribbons, we develop a simple method to identify the in-plane crystalline axes of exfoliated few-layer flakes through angle resolved polarization Raman spectroscopy. Optical transmission measurements show that TiS3 flakes display strong linear dichroism with a magnitude (transmission ratios up to 30) much greater than that observed for other anisotropic two-dimensional (2D) materials. Finally, we calculate the absorption and transmittance spectra of TiS3 in the random-phase-approximation (RPA) and find that the calculations are in qualitative agreement with the observed experimental optical transmittance. PMID:26931161

  11. Titanium trisulfide (TiS3): a 2D semiconductor with quasi-1D optical and electronic properties

    NASA Astrophysics Data System (ADS)

    Island, Joshua O.; Biele, Robert; Barawi, Mariam; Clamagirand, José M.; Ares, José R.; Sánchez, Carlos; van der Zant, Herre S. J.; Ferrer, Isabel J.; D'Agosta, Roberto; Castellanos-Gomez, Andres

    2016-03-01

    We present characterizations of few-layer titanium trisulfide (TiS3) flakes which, due to their reduced in-plane structural symmetry, display strong anisotropy in their electrical and optical properties. Exfoliated few-layer flakes show marked anisotropy of their in-plane mobilities reaching ratios as high as 7.6 at low temperatures. Based on the preferential growth axis of TiS3 nanoribbons, we develop a simple method to identify the in-plane crystalline axes of exfoliated few-layer flakes through angle resolved polarization Raman spectroscopy. Optical transmission measurements show that TiS3 flakes display strong linear dichroism with a magnitude (transmission ratios up to 30) much greater than that observed for other anisotropic two-dimensional (2D) materials. Finally, we calculate the absorption and transmittance spectra of TiS3 in the random-phase-approximation (RPA) and find that the calculations are in qualitative agreement with the observed experimental optical transmittance.

  12. Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA)

    National Institute of Standards and Technology Data Gateway

    SRD 100 Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA) (PC database for purchase)   This database has been designed to facilitate quantitative interpretation of Auger-electron and X-ray photoelectron spectra and to improve the accuracy of quantitation in routine analysis. The database contains all physical data needed to perform quantitative interpretation of an electron spectrum for a thin-film specimen of given composition. A simulation module provides an estimate of peak intensities as well as the energy and angular distributions of the emitted electron flux.

  13. Fine structure of inelastic electron scattering cross-section spectra for MN

    NASA Astrophysics Data System (ADS)

    Parshin, A. S.; Igumenov, A. Yu; Mikhlin, Yu L.; Pchelyakov, O. P.; Zhigalov, V. S.

    2016-04-01

    The comparative analysis of the reflection electron energy loss spectra and the inelastic electron scattering cross-section spectra for Mn was carried out. It is shown that inelastic electron scattering cross-section spectra have certain advantages in the study of the interaction of electrons with the substance as compared to the electron energy loss spectra. The inelastic electron scattering cross section spectra fine structure was analysed by fitting the experimental spectra using the 3 parameters Lorentzian-type formula of Tougaard. This method was used for the quantitative analysis of the contributions of various loss processes in the inelastic electron scattering cross section spectra, determination of the loss peaks energies and origin.

  14. Reconstruction of images from radiofrequency electron paramagnetic resonance spectra.

    PubMed

    Smith, C M; Stevens, A D

    1994-12-01

    This paper discusses methods for obtaining image reconstructions from electron paramagnetic resonance (EPR) spectra which constitute object projections. An automatic baselining technique is described which treats each spectrum consistently; rotating the non-horizontal baselines which are caused by stray magnetic effects onto the horizontal axis. The convolved backprojection method is described for both two- and three-dimensional reconstruction and the effect of cut-off frequency on the reconstruction is illustrated. A slower, indirect, iterative method, which does a non-linear fit to the projection data, is shown to give a far smoother reconstructed image when the method of maximum entropy is used to determine the value of the final residual sum of squares. Although this requires more computing time than the convolved backprojection method, it is more flexible and overcomes the problem of numerical instability encountered in deconvolution. Images from phantom samples in vitro are discussed. The spectral data for these have been accumulated quickly and have a low signal-to-noise ratio. The results show that as few as 16 spectra can still be processed to give an image. Artifacts in the image due to a small number of projections using the convolved backprojection reconstruction method can be removed by applying a threshold, i.e. only plotting contours higher than a given value. These artifacts are not present in an image which has been reconstructed by the maximum entropy technique. At present these techniques are being applied directly to in vivo studies.

  15. Electron energy spectra in helium observed in a microplasma collisional electron spectroscopy detector

    NASA Astrophysics Data System (ADS)

    Kudryavtsev, A. A.; Mustafaev, A. S.; Tsyganov, A. B.; Chirtsov, A. S.; Yakovleva, V. I.

    2012-10-01

    The energy spectra of fast electrons resulting from pair collisions between metastable atoms and from collisions of the second kind with electrons are observed in the afterglow of a helium-filled microplasma collisional electron spectroscopy (CES) detector at a pressure of 5-40 Torr. It is demonstrated that impurities present in the main inert gas can be detected and their composition can be determined using a planar double-electrode detector in which the cathode simultaneously serves as an analyzer of electrons in the afterglow.

  16. Electron-impact mass spectra of carbomethoxyl derivatives of cyclopropylthiophenes

    SciTech Connect

    Kadentsev, V.I.; Kolotyrkina, N.G.; Chizhov, O.S.; Shostakovskii, V.M.; Vasil'vitskii, A.A.; Zlatkina, V.L.

    1987-01-10

    In the mass spectra of carbomethoxyl derivatives of cyclopropylthiophene, intense ion peaks are observed, corresponding to successive elimination of MeO and COOMe radicals and the neutral fragments MeOH, HCOOMe, and CO from M/sup +./, so that the number of carbomethoxyl substituents in CPR can be determined. Mono- and gem-dicarbomethoxyl derivatives of cyclopropylthiophenes are characterized by rearrangements of M/sup +./ with migration of the MeO groups to the carbon atom adjacent to the thiophene ring. The presence of a methyl substituent at this carbon atom hinders this rearrangement. For the monocarbomethoxyl derivatives of cyclopropylthiophenes under electron impact, a splitting off of the methyl substituent of the ester groups is observed.

  17. An unambiguous identification of 2D electron gas features in the photoluminescence spectrum of AlGaN/GaN heterostructures

    NASA Astrophysics Data System (ADS)

    Jana, Dipankar; Sharma, T. K.

    2016-07-01

    A fast and non-destructive method for probing the true signatures of 2D electron gas (2DEG) states in AlGaN/GaN heterostructures is presented. Two broad features superimposed with interference oscillations are observed in the low temperature photoluminescence (PL) spectrum. The two features are identified as the ground and excited 2DEG states which are confirmed by comparing the PL spectra of as-grown and top barrier layer etched samples. Broad PL features disappear at a certain temperature along with the associated interference oscillations. Furthermore, the two broad PL features depicts specific temperature and excitation intensity dependencies which make them easily distinguishable from the bandedge excitonic or defect related PL features. The presence of strong interference oscillations associated with the 2DEG PL features is explained by considering the localized generation of PL signal at the AlGaN/GaN heterointerface. Finally, a large value of the polarization induced electric field of ~1.01 MV cm-1 is reported from PL measurements for AlGaN/GaN HEMT structures. It became possible only when the true identification of 2DEG features was made possible by the proposed method.

  18. On the analysis of photo-electron spectra

    SciTech Connect

    Gao, C.-Z.; Dinh, P.M.; Reinhard, P.-G.; Suraud, E.

    2015-09-15

    We analyze Photo-Electron Spectra (PES) for a variety of excitation mechanisms from a simple mono-frequency laser pulse to involved combination of pulses as used, e.g., in attosecond experiments. In the case of simple pulses, the peaks in PES reflect the occupied single-particle levels in combination with the given laser frequency. This usual, simple rule may badly fail in the case of excitation pulses with mixed frequencies and if resonant modes of the system are significantly excited. We thus develop an extension of the usual rule to cover all possible excitation scenarios, including mixed frequencies in the attosecond regime. We find that the spectral distributions of dipole, monopole and quadrupole power for the given excitation taken together and properly shifted by the single-particle energies provide a pertinent picture of the PES in all situations. This leads to the derivation of a generalized relation allowing to understand photo-electron yields even in complex experimental setups.

  19. Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities.

    PubMed

    Söderhjelm, Pär; Husberg, Charlotte; Strambi, Angela; Olivucci, Massimo; Ryde, Ulf

    2009-03-10

    We have developed automatic methods to calculate multipoles and anisotropic polarizabilities for all atoms and bond centers in a protein and to include such a model in the calculation of electronic properties at any level of quantum mechanical theory. This approach is applied for the calculation of the electronic spectra of retinal in rhodopsin at the CASPT2//CASSCF level (second-order multiconfigurational perturbation theory) for the wild-type protein, as well as two mutants and isorhodopsin in QM/MM structures based on two crystal structures. We also perform a detailed investigation of the importance and distance dependence of the multipoles and the polarizabilities for both the absolute and the relative absorption energies. It is shown that the model of the surrounding protein strongly influences the spectrum and that different models give widely different results. For example, the Amber 1994 and 2003 force fields give excitation energies that differ by up to 16 kJ/mol. For accurate excitation energies, multipoles up to quadrupoles and anisotropic polarizabilities are needed. However, interactions with residues more than 10 Å from the chromophore can be treated with a standard polarizable force field without any dipoles or quadrupoles.

  20. Gold-induced nanowires on the Ge(100) surface yield a 2D and not a 1D electronic structure

    NASA Astrophysics Data System (ADS)

    de Jong, N.; Heimbuch, R.; Eliëns, S.; Smit, S.; Frantzeskakis, E.; Caux, J.-S.; Zandvliet, H. J. W.; Golden, M. S.

    2016-06-01

    Atomic nanowires on semiconductor surfaces induced by the adsorption of metallic atoms have attracted a lot of attention as possible hosts of the elusive, one-dimensional Tomonaga-Luttinger liquid. The Au/Ge(100) system in particular is the subject of controversy as to whether the Au-induced nanowires do indeed host exotic, 1D (one-dimensional) metallic states. In light of this debate, we report here a thorough study of the electronic properties of high quality nanowires formed at the Au/Ge(100) surface. The high-resolution ARPES data show the low-lying Au-induced electronic states to possess a dispersion relation that depends on two orthogonal directions in k space. Comparison of the E (kx,ky) surface measured using high-resolution ARPES to tight-binding calculations yields hopping parameters in the two different directions that differ by approximately factor of two. Additionally, by pinpointing the Au-induced surface states in the first, second, and third surface Brillouin zones and analyzing their periodicity in k||, the nanowire propagation direction seen clearly in STM can be imported into the ARPES data. We find that the larger of the two hopping parameters corresponds, in fact, to the direction perpendicular to the nanowires (tperp). This proves that the Au-induced electron pockets possess a two-dimensional, closed Fermi surface, and this firmly places the Au/Ge(100) nanowire system outside potential hosts of a Tomonaga-Luttinger liquid. We combine these ARPES data with scanning tunneling spectroscopic measurements of the spatially resolved electronic structure and find that the spatially straight—wirelike—conduction channels observed up to energies of order one electron volt below the Fermi level do not originate from the Au-induced states seen in the ARPES data. The former are rather more likely to be associated with bulk Ge states that are localized to the subsurface region. Despite our proof of the 2D (two-dimentional) nature of the Au

  1. Electronic states and spectra of BiTe

    NASA Astrophysics Data System (ADS)

    Setzer, K. D.; Laufs, S.; Fink, E. H.

    2010-09-01

    NIR/VIS emission spectra of the bismuth telluride radical, BiTe, were measured in the 3600-20 000 cm -1 region with a Fourier-transform spectrometer. BiTe was produced by reaction of bismuth and tellurium vapors and excited by energy transfer from metastable oxygen O 2( a1Δ g) in a fast-flow system. The spectrum of BiTe was found to be markedly different from those of the previously studied BiO, BiS and BiSe radicals. The A24Π 1/2 → X12Π 1/2 transition which forms the most prominent and extended band system in these molecules was not observed for BiTe, and the X22Π 3/2 → X12Π 1/2 fine structure transition shows up with a different structure and at much lower wavenumbers than in the spectra of the lighter bismuth chalcogenides. The only common feature is the C14Σ -1/2 → X12Π 1/2 system which is found in the range 16 500-19 000 cm -1 similar to the three other molecules. Besides the X2 → X1 and C1 → X1 systems, seven other transitions show up by short Δ ν = 0 sequences only. With help of the data derived from the analyses of the X2 → X1 and C1 → X1 systems and theoretical predictions of electronic and vibrational energies and transition probabilities of the strongest transitions of BiTe by Lingott et al. [7] the spectra were assigned to the transitions C14Σ -1/2 → X22Π 3/2, C14Σ -1/2 → A24Π 1/2, A44Π 1/2 → A24Π 1/2, A44Π 1/2 → X22Π 3/2, B12Π 1/2 → A24Π 1/2, B12Π 1/2 → A14Π 3/2, and B22Π 3/2 → X22Π 3/2.

  2. Charge balancing in GaN-based 2-D electron gas devices employing an additional 2-D hole gas and its influence on dynamic behaviour of GaN-based heterostructure field effect transistors

    NASA Astrophysics Data System (ADS)

    Hahn, Herwig; Reuters, Benjamin; Geipel, Sascha; Schauerte, Meike; Benkhelifa, Fouad; Ambacher, Oliver; Kalisch, Holger; Vescan, Andrei

    2015-03-01

    GaN-based heterostructure FETs (HFETs) featuring a 2-D electron gas (2DEG) can offer very attractive device performance for power-switching applications. This performance can be assessed by evaluation of the dynamic on-resistance Ron,dyn vs. the breakdown voltage Vbd. In literature, it has been shown that with a high Vbd, Ron,dyn is deteriorated. The impairment of Ron,dyn is mainly driven by electron injection into surface, barrier, and buffer traps. Electron injection itself depends on the electric field which typically peaks at the gate edge towards the drain. A concept suitable to circumvent this issue is the charge-balancing concept which employs a 2-D hole gas (2DHG) on top of the 2DEG allowing for the electric field peak to be suppressed. Furthermore, the 2DEG concentration in the active channel cannot decrease by a change of the surface potential. Hence, beside an improvement in breakdown voltage, also an improvement in dynamic behaviour can be expected. Whereas the first aspect has already been demonstrated, the second one has not been under investigation so far. Hence, in this report, the effect of charge-balancing is discussed and its impact on the dynamic characteristics of HFETs is evaluated. It will be shown that with appropriate device design, the dynamic behaviour of HFETs can be improved by inserting an additional 2DHG.

  3. Charge balancing in GaN-based 2-D electron gas devices employing an additional 2-D hole gas and its influence on dynamic behaviour of GaN-based heterostructure field effect transistors

    SciTech Connect

    Hahn, Herwig Reuters, Benjamin; Geipel, Sascha; Schauerte, Meike; Kalisch, Holger; Vescan, Andrei; Benkhelifa, Fouad; Ambacher, Oliver

    2015-03-14

    GaN-based heterostructure FETs (HFETs) featuring a 2-D electron gas (2DEG) can offer very attractive device performance for power-switching applications. This performance can be assessed by evaluation of the dynamic on-resistance R{sub on,dyn} vs. the breakdown voltage V{sub bd}. In literature, it has been shown that with a high V{sub bd}, R{sub on,dyn} is deteriorated. The impairment of R{sub on,dyn} is mainly driven by electron injection into surface, barrier, and buffer traps. Electron injection itself depends on the electric field which typically peaks at the gate edge towards the drain. A concept suitable to circumvent this issue is the charge-balancing concept which employs a 2-D hole gas (2DHG) on top of the 2DEG allowing for the electric field peak to be suppressed. Furthermore, the 2DEG concentration in the active channel cannot decrease by a change of the surface potential. Hence, beside an improvement in breakdown voltage, also an improvement in dynamic behaviour can be expected. Whereas the first aspect has already been demonstrated, the second one has not been under investigation so far. Hence, in this report, the effect of charge-balancing is discussed and its impact on the dynamic characteristics of HFETs is evaluated. It will be shown that with appropriate device design, the dynamic behaviour of HFETs can be improved by inserting an additional 2DHG.

  4. Near-infrared electronic spectra of BiSe

    NASA Astrophysics Data System (ADS)

    Setzer, K. D.; Breidohr, R.; Meinecke, F.; Fink, E. H.

    2009-11-01

    NIR/VIS emission spectra of BiSe were measured in the 5800-20,000 cm -1 region with a Fourier-transform spectrometer. BiSe was produced by reaction of bismuth and selenium vapors and excited by energy transfer from metastable oxygen O 2( a1Δ g) in a fast-flow system. The spectrum of BiSe was found to be closely related to those of the previously studied BiO and BiS radicals. Four band systems were unambiguously assigned to the transitions X22Π 3/2 → X12Π 1/2, A24Π 1/2 → X12Π 1/2, C14Σ -1/2 → X12Π 1/2 and C14Σ -1/2 → A24Π 1/2 and the electronic energies and vibrational constants of the states X12Π 1/2, X22Π 3/2, A24Π 1/2 and C14Σ -1/2 were derived.

  5. Electron transport estimated from electron spectra using electron spectrometer in LFEX laser target experiments

    NASA Astrophysics Data System (ADS)

    Ozaki, T.; Hata, M.; Matsuo, K.; Kojima, S.; Arikawa, Y.; Fujioka, S.; Sakagami, H.; Sunahara, A.; Nagatomo, H.; Johzaki, T.; Yogo, A.; Morace, A.; Zhang, Z.; Shiraga, H.; Sakata, S.; Nagai, T.; Abe, Y.; Lee, S.; Nakai, M.; Nishimura, H.; Azechi, H.; FIREX Group; GXII-LFEX Group

    2016-05-01

    Hot electrons which are generated from targets irradiated by a high-intense laser are measured by two electron spectrometers (ESMs). However, total electron energy observed by the ESM is only less than 1%. Hot electrons are confined by self-fields due to the huge current. When an external magnetic field of several hundred Tesla is applied during the laser irradiation on targets, the ESM signals always increase. In the simulation, the same result can be obtained. The reason is that the Alfvén limit can be mitigated due to the external longitudinal magnetic field.

  6. Cumulant approach for electronic excitations in x-ray and electron spectra

    NASA Astrophysics Data System (ADS)

    Rehr, J. J.

    A quantitative treatment of electronic excitations and other many-body effects in x-ray and electron spectra has long been challenging. Physically, electronic correlations and atomic vibrations lead to inelastic losses and damping effects that are ignored in ground state methods or approximations such as TDDFT. Quasi-particle (QP) approaches such as the GW approximation yield significant improvements, as demonstrated in real-space Green's function and GW/Bethe-Salpeter equation calculations, but still ignore multi-electron excitations. Recently such excitations have been treated with considerable success using cumulant expansion techniques and the quasi-boson approximation. In this beyond QP approach, excitations such as plasmons and electron-hole excitations appear as satellites in the spectral function. The method naturally accounts for multiple-satellites and can be extended to include extrinsic losses and interference effects. Extensions for effects of vibrations and strong correlations including charge-transfer satellites may also be possible. These advances are illustrated with a number of applications. Supported by DOE Grant DE-FG02-97ER45623.

  7. The effect of electron-hole scattering on transport properties of a 2D semimetal in the HgTe quantum well

    SciTech Connect

    Entin, M. V.; Magarill, L. I.; Olshanetsky, E. B. Kvon, Z. D.; Mikhailov, N. N.; Dvoretsky, S. A.

    2013-11-15

    The influence of e-h scattering on the conductivity and magnetotransport of 2D semimetallic HgTe is studied both theoretically and experimentally. The presence of e-h scattering leads to the friction between electrons and holes resulting in a large temperature-dependent contribution to the transport coefficients. The coefficient of friction between electrons and holes is determined. The comparison of experimental data with the theory shows that the interaction between electrons and holes based on the long-range Coulomb potential strongly underestimates the e-h friction. The experimental results are in agreement with the model of strong short-range e-h interaction.

  8. Electronic Spectra of the Jet-Cooled Acetaminophen

    NASA Astrophysics Data System (ADS)

    Lee, Seung Jun; Min, Ahreum; Kim, Yusic; Choi, Myong Yong; Chang, Jinyoung; Lee, Sang Hak; Kim, Seong Keun

    2010-06-01

    Resonant two-photon ionization (R2PI), laser induced fluorescence (LIF) and UV-UV double resonance spectra of the jet-cooled acetaminophen, widely used as a pain reliever and fever reducer, were obtained in the gas phase. Conformational characterizations for acetaminophen will be presented with an aid of spectroscopic techniques and DFT B3LYP calculations.

  9. Analytic and numerical calculations of quantum synchrotron spectra from relativistic electron distributions

    NASA Technical Reports Server (NTRS)

    Brainerd, J. J.; Petrosian, V.

    1987-01-01

    Calculations are performed numerically and analytically of synchrotron spectra for thermal and power-law electron distributions using the single-particle synchrotron power spectrum derived from quantum electrodynamics. It is found that the photon energy at which quantum effects appear is proportional to temperature and independent of field strength for thermal spectra; quantum effects introduce an exponential roll-off away from the classical spectra. For power law spectra, the photon energy at which quantum effects appear is inversely proportional to the magnetic field strength; quantum effects produce a steeper power law than is found classically. The results are compared with spectra derived from the classical power spectrum with an energy cutoff ensuring conservation of energy. It is found that an energy cutoff is generally an inadequate approximation of quantum effects for low photon energies and for thermal spectra, but gives reasonable results for high-energy emission from power-law electron distributions.

  10. Analysis of NAD 2D-NMR spectra of saturated fatty acids in polypeptide aligning media by experimental and modeling approaches.

    PubMed

    Serhan, Zeinab; Borgogno, Andrea; Billault, Isabelle; Ferrarini, Alberta; Lesot, Philippe

    2012-01-01

    The overall and detailed elucidation (including the stereochemical aspects) of enzymatic mechanisms requires the access to all reliable information related to the natural isotopic fractionation of both precursors and products. Natural abundance deuterium (NAD) 2D-NMR experiments in polypeptide liquid-crystalline solutions are a new, suitable tool for analyzing site-specific deuterium isotopic distribution profiles. Here this method is utilized for analyzing saturated C14 to C18 fatty acid methyl esters (FAMEs), which are challenging because of the crowding of signals in a narrow spectral region. Experiments in achiral and chiral oriented solutions were performed. The spectral analysis is supplemented by the theoretical prediction of quadrupolar splittings as a function of the geometry and flexibility of FAMEs, based on a novel computational methodology. This allows us to confirm the spectral assignments, while providing insights into the mechanism of solute ordering in liquid-crystalline polypeptide solutions. This is found to be dominated by steric repulsions between FAMEs and polypeptides.

  11. Coincidence studies of diffraction structures in binary encounter electron spectra

    SciTech Connect

    Liao, C.; Hagmann, S.; Richard, P.

    1994-12-31

    The authors have measured binary encounter electron (BEe) production in collisions of 0.3 MeV/u Cu{sup q+} (q=4,12) projectiles on H{sub 2} targets from 0 to 70 degrees with respect to the beam direction. Prominent features are the appearance of the BEe peak splitting and a very strong forward peaked angular distribution which are attributed to the diffractive scattering of the quasifree target electrons in the short range potential of the projectile. Using electron-projectile final charge state coincidence techniques, different collision reaction channels can be separated. Measurements of this type are being pursued.

  12. Time-dependent resonant UHF CI approach for the photo-induced dynamics of the multi-electron system confined in 2D QD

    SciTech Connect

    Okunishi, Takuma; Clark, Richard; Takeda, Kyozaburo; Kusakabe, Kouichi; Tomita, Norikazu

    2013-12-04

    We extend the static multi-reference description (resonant UHF) to the dynamic system in order to include the correlation effect over time, and simplify the TD Schrödinger equation (TD-CI) into a time-developed rate equation where the TD external field Ĥ′(t) is then incorporated directly in the Hamiltonian without any approximations. We apply this TD-CI method to the two-electron ground state of a 2D quantum dot (QD) under photon injection and study the resulting two-electron Rabi oscillation.

  13. Electronic structure and photoelectron spectra of osmium and ruthenium tetraoxides

    SciTech Connect

    Topol', I.A.; Vovna, V.I.; Kazachek, M.V.

    1988-01-01

    The X/sub ..cap alpha../-SW method has been used in the nonrelativistic and quasirelativistic approximations to calculate the electronic structures of OsO/sub 4/, RuO/sub 4/, and FeO/sub 4/. When the 5d element is replaced by a 4d or 3d one, the electron-density redistribution is due mainly to the d electrons. All the d electrons in FeO/sub 4/ are localized on the iron atom, which markedly reduced the ionic and covalent bonding on the transition from RuO/sub 4/ to FeO/sub 4/, which explains the instability of FeO/sub 4/. The calculated spin-orbit splittings agree well with the structure of the PES bands, which enables one to establish the sequence of MO ionization energies unambiguously.

  14. Track Structure Model for Radial Distributions of Electron Spectra and Event Spectra from High-Energy Ions

    NASA Technical Reports Server (NTRS)

    Cucinotta, F. A.; Katz, R.; Wilson, J. W.

    1998-01-01

    An analytic method is described for evaluating the average radial electron spectrum and the radial and total frequency-event spectrum for high-energy ions. For high-energy ions, indirect events make important contributions to frequency-event spectra. The method used for evaluating indirect events is to fold the radial electron spectrum with measured frequency-event spectrum for photons or electrons. The contribution from direct events is treated using a spatially restricted linear energy transfer (LET). We find that high-energy heavy ions have a significantly reduced frequency-averaged final energy (yF) compared to LET, while relativistic protons have a significantly increased yF and dose-averaged lineal energy (yD) for typical site sizes used in tissue equivalent proportional counters. Such differences represent important factors in evaluating event spectra with laboratory beams, in space- flight, or in atmospheric radiation studies and in validation of radiation transport codes. The inadequacy of LET as descriptor because of deviations in values of physical quantities, such as track width, secondary electron spectrum, and yD for ions of identical LET is also discussed.

  15. Energy spectra of Penning electrons in non-local plasma at middle and high pressures

    NASA Astrophysics Data System (ADS)

    Stefanova, M.; Pramatarov, P.; Kudryavtsev, A.; Peyeva, R.

    2014-05-01

    A recently-developed collisional electron spectroscopy (CES) method enabled us to measure the energy spectra of groups of fast non-local electrons in a collisional mode at high pressures, where no collisional energy relaxation of electrons in the different groups takes place in the volume, and the different groups of electrons behave independently of each other. We recorded the energy spectra of groups of fast electrons created via Penning ionization of Ar and N2 impurities by metastable He atoms at He pressures of 30 and 200 Torr. The experiments were conducted in the non-local negative glow plasma of a short dc microdischarge. The Penning electrons' energy spectra were recorded by means of an additional electrode - a sensor located at the boundary of the discharge volume, in contrast with the classical Langmuir probe. The spectra are characterized by the appearance of maxima at characteristic energies corresponding to the energy of the electrons released via Penning reactions. Using the Penning electrons' energy spectra, one can detect and identify the presence of different atomic and molecular admixtures in He at high pressures.

  16. Electronic states and spectra of BiS

    NASA Astrophysics Data System (ADS)

    Setzer, K. D.; Meinecke, F.; Fink, E. H.

    2009-11-01

    NIR/VIS emission spectra of BiS were measured in the 5800-25 000 cm -1 region with a Fourier-transform spectrometer. BiS was produced by reaction of bismuth and sulfur vapor and excited by energy transfer from metastable oxygen O 2( a1Δ g) in a fast-flow system. The spectrum of BiS was found to be closely related to that of the previously studied BiO radical [O. Shestakov et al., J. Mol. Spectrosc. 190 (1998) 28-77]. Five transitions connecting the Ω-components of the first three excited states, A4Π( A13/2, A21/2), B2Π( B11/2), and C4Σ -( C11/2, C23/2), with the components of the strongly split ground state, X2Π( X11/2, X23/2, have been observed and analyzed.

  17. Substorm effects in auroral spectra. [electron spectrum hardening

    NASA Technical Reports Server (NTRS)

    Eather, R. H.; Mende, S. B.

    1973-01-01

    A substorm time parameter is defined and used to order a large body of photometric data obtained on aircraft expeditions at high latitudes. The statistical analysis demonstrates hardening of the electron spectrum at the time of substorm, and it is consistent with the accepted picture of poleward expansion of aurora at the time of substorm and curvature drift of substorm-injected electrons. These features are not evident from a similar analysis in terms of magnetic time. We conclude that the substorm time concept is a useful ordering parameter for auroral data.

  18. Electron Spin Resonance Spectra of Photogenerated Polarons in Poly(Paraphenylene Vinylene)

    NASA Astrophysics Data System (ADS)

    Murata, Kazuhiro; Kuroda, Shin-ichi; Shimoi, Yukihiro; Abe, Shuji; Noguchi, Takanobu; Ohnishi, Toshihiro

    1996-12-01

    Light-induced ESR (LESR) measurements have been performed on undoped poly(parapheny- lene vinylene) (PPV) down to 4 K. The ESR signal increases significantly for the excitation energy above 3.1 3.2 eV, as in the case of the excitation spectra of photocarriers reported in PPV derivatives. The anisotropic light-induced ESR spectra in oriented samples are well reproduced by the spectra calculated using a theoretical polaron spin distribution in the case of finite electron-electron interaction. These spectral features indicate that the observed spins are photogenerated polarons.

  19. Ultrafast 2D IR microscopy

    PubMed Central

    Baiz, Carlos R.; Schach, Denise; Tokmakoff, Andrei

    2014-01-01

    We describe a microscope for measuring two-dimensional infrared (2D IR) spectra of heterogeneous samples with μm-scale spatial resolution, sub-picosecond time resolution, and the molecular structure information of 2D IR, enabling the measurement of vibrational dynamics through correlations in frequency, time, and space. The setup is based on a fully collinear “one beam” geometry in which all pulses propagate along the same optics. Polarization, chopping, and phase cycling are used to isolate the 2D IR signals of interest. In addition, we demonstrate the use of vibrational lifetime as a contrast agent for imaging microscopic variations in molecular environments. PMID:25089490

  20. Magnetic interactions in transition metal ions. Part I. Electronic configurations d2, d3, and d4

    NASA Astrophysics Data System (ADS)

    Harada, Yoshihisa; Tokushima, Takashi; Horikawa, Yuka; Takahashi, Osamu; Niwa, Hideharu; Kobayashi, Masaki; Oshima, Masaharu; Senba, Yasunori; Ohashi, Haruhiko; Wikfeldt, Kjartan Thor; Nilsson, Anders; Pettersson, Lars G. M.; Shin, Shik

    2013-11-01

    High-resolution O 1s resonant inelastic x-ray scattering spectra of liquid H2O, D2O, and HDO, obtained by excitation near the preedge resonance show, in the elastic line region, well-separated multiple vibrational structures corresponding to the internal OH stretch vibration in the ground state of water. The energy of the first-order vibrational excitation is strongly blueshifted with respect to the main band in the infrared or Raman spectra of water, indicating that water molecules with a highly weakened or broken donating hydrogen bond are correlated with the preedge structure in the x-ray absorption spectrum. The vibrational profile of preedge excited HDO water is well fitted with 50%±20% greater OH-stretch contribution compared to OD, which strongly supports a preference for OH being the weakened or broken H-bond in agreement with the well-known picture that D2O makes stronger H-bonds than H2O. Accompanying path-integral molecular dynamics simulations show that this is particularly the case for strongly asymmetrically H-bonded molecules, i.e., those that are selected by preedge excitation.

  1. Electronic Spectra of Bare and Solvated Ruthenium Polypyridine Complexes

    NASA Astrophysics Data System (ADS)

    Xu, Shuang; Smith, James E. T.; Weber, J. Mathias

    2016-06-01

    We present work on a prototypical water oxidation catalyst, namely the aqua-complex [(bpy)(tpy)Ru-OH_2]2+ (2,2'-bpy = bipyridine, tpy = 2,2':6',2"-terpyridine), and its hydrated clusters [(bpy)(tpy)Ru-OH_2]2+ ·(H2O)_n, with n = 1 - 4. This complex is the starting species in a catalytic cycle for water oxidation. We couple electrospray ionization mass spectrometry with laser spectroscopy to circumvent challenges that arise in reactive solutions from speciation. Here, we report the electronic spectrum of [(bpy)(tpy)Ru-OH_2]2+ by photodissociation spectroscopy of mass selected, cryogenically prepared ions, and we examine effects of its microhydration environment on its electronic structure. In particular, we investigate the solvatochromic shift of the spectral envelope upon sequential addition of water molecules up to the tetrahydrate.

  2. Electron spectra and structure of atomic and molecular clusters

    SciTech Connect

    Dehmer, Patricia M.

    1980-01-01

    Changes in electronic structure that occur during the stepwise transition from gas phase monomers to large clusters which resemble the condensed phase were studied. This basic information on weakly bound clusters is critical to the understanding of such phenomena as nucleation, aerosol formation, catalysis, and gas-to-particle conversion, yet there exist almost no experimental data on neutral particle energy levels or binding energies as a function of cluster size. (GHT)

  3. Fast ion induced shearing of 2D Alfvén eigenmodes measured by electron cyclotron emission imaging.

    PubMed

    Tobias, B J; Classen, I G J; Domier, C W; Heidbrink, W W; Luhmann, N C; Nazikian, R; Park, H K; Spong, D A; Van Zeeland, M A

    2011-02-18

    Two-dimensional images of electron temperature perturbations are obtained with electron cyclotron emission imaging (ECEI) on the DIII-D tokamak and compared to Alfvén eigenmode structures obtained by numerical modeling using both ideal MHD and hybrid MHD-gyrofluid codes. While many features of the observations are found to be in excellent agreement with simulations using an ideal MHD code (NOVA), other characteristics distinctly reveal the influence of fast ions on the mode structures. These features are found to be well described by the nonperturbative hybrid MHD-gyrofluid model TAEFL.

  4. X-ray spectra from the Cornell Electron-Beam Ion Source (CEBIS I)

    SciTech Connect

    Johnson, B.M.; Jones, K.W.; Kostroun, V.O.; Ghanbari, E.; Janson, S.W.

    1985-01-01

    Radiation emitted from the Cornell electron beam ion source (CEBIS I) has been surveyed with a Si(Li) x-ray detector. These spectra can be used to estimate backgrounds from electron bremsstrahlung and to evaluate the feasibility of atomic physics experiments using the CEBIS I source in this configuration. 1 ref., 2 figs.

  5. SPE-LEEM Studies on the Surface and Electronic Structure of 2-D Transition Metal Dichalcogenides (Part II)

    NASA Astrophysics Data System (ADS)

    Jin, Wencan; Yeh, Po-Chun; Zaki, Nader; Zhang, Datong; Sadowski, Jerzy; Al-Mahboob, Abdullah; van de Zande, Arend; Chenet, Daniel; Dadap, Jerry; Herman, Irving; Sutter, Peter; Hone, James; Osgood, Richard

    2014-03-01

    In this work, we studied the surface and electronic structure of monolayer and few-layer exfoliated MoS2 and WSe2, as well as chemical-vapor-deposition (CVD) grown MoS2, using Spectroscopic Photoemission and Low Energy Electron Microscope (SPE-LEEM). LEEM measurements reveal that, unlike exfoliated MoS2, CVD-grown MoS2 exhibits grain-boundary alterations due to surface strain. However, LEEM and micro-probe low energy electron diffraction show that the quality of CVD-grown MoS2 is comparable to that of exfoliated MoS2. Micrometer-scale angle-resolved photoemission spectroscopy (ARPES) measurement on exfoliated MoS2 and WSe2 single-crystals provides direct evidence for the shifting of the valence band maximum from Γ to K, when the layer number is thinned down to one, as predicted by density functional theory. Our measurements of the k-space resolved electronic structure allow for further comparison with other theoretical predictions and with transport measurements. This work is supported by DOE grant DE-FG 02-04-ER-46157, research carried out in part at the CFN and NSLS, Brookhaven National Laboratory.

  6. Orbital dependent Rashba splitting and electron-phonon coupling of 2D Bi phase on Cu(100) surface

    SciTech Connect

    Gargiani, Pierluigi; Lisi, Simone; Betti, Maria Grazia; Ibrahimi, Amina Taleb; Bertran, François; Le Fèvre, Patrick; Chiodo, Letizia

    2013-11-14

    A monolayer of bismuth deposited on the Cu(100) surface forms a highly ordered c(2×2) reconstructed phase. The low energy single particle excitations of the c(2×2) Bi/Cu(100) present Bi-induced states with a parabolic dispersion in the energy region close to the Fermi level, as observed by angle-resolved photoemission spectroscopy. The electronic state dispersion, the charge density localization, and the spin-orbit coupling have been investigated combining photoemission spectroscopy and density functional theory, unraveling a two-dimensional Bi phase with charge density well localized at the interface. The Bi-induced states present a Rashba splitting, when the charge density is strongly localized in the Bi plane. Furthermore, the temperature dependence of the spectral density close to the Fermi level has been evaluated. Dispersive electronic states offer a large number of decay channels for transitions coupled to phonons and the strength of the electron-phonon coupling for the Bi/Cu(100) system is shown to be stronger than for Bi surfaces and to depend on the electronic state symmetry and localization.

  7. Reliable modeling of the electronic spectra of realistic uranium complexes

    NASA Astrophysics Data System (ADS)

    Tecmer, Paweł; Govind, Niranjan; Kowalski, Karol; de Jong, Wibe A.; Visscher, Lucas

    2013-07-01

    We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UVIO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method—CR-EOMCCSd(t)—for the UVIO2(saldien) molecule are investigated. The coupled cluster data were employed as benchmark to choose the "best" appropriate exchange-correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange-correlation functional for the [UVO2(saldien)]- with explicit inclusion of two dimethyl sulfoxide molecules are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349 (2010), 10.1021/ic902225f].

  8. Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes

    SciTech Connect

    Tecmer, Pawel; Govind, Niranjan; Kowalski, Karol; De Jong, Wibe A.; Visscher, Lucas

    2013-07-21

    We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UV IO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method | CREOMCCSd(t) | for the UV IO2(saldien) molecule are investigated. The coupled cluster data was employed as benchmark to chose the "best" appropriate exchange--correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange{correlation functional for the [UV O2(saldien)]- with explicit inclusion of two DMSOs are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349-2359, (2010)].

  9. Analysis of bell-shape negative giant-magnetoresistance in high mobility GaAs/AlGaAs 2D electron systems using multi-conduction model

    NASA Astrophysics Data System (ADS)

    Samaraweera, Rasanga; Liu, Han-Chun; Wegscheider, Werner; Mani, Ramesh

    Recent advancements in the growth techniques of the GaAs/AlGaAs two dimensional electron system (2DES) routinely yield high quality heterostructures with enhanced physical and electrical properties, including devices with 2D electron mobilities well above 107 cm2/Vs. These improvements have opened new pathways to study interesting physical phenomena associated with the 2D electron system. Negative giant-magnetoresistance (GMR) is one such phenomenon which can observed in the high mobility 2DES. However, the negative GMR in the GaAs/AlGaAs 2DES is still not fully understood. In this contribution, we present an experimental study of the bell-shape negative GMR in high mobility GaAs/AlGaAs devices and quantitatively analyze the results utilizing the multi-conduction model. The multi-conduction model includes interesting physical characteristics such as negative diagonal conductivity, non-vanishing off-diagonal conductivity, etc. The aim of the study is to examine GMR over a wider experimental parameter space and determine whether the multi-conduction model serves to describe the experimental results.

  10. Electronic States and Spectra of BiO

    NASA Astrophysics Data System (ADS)

    Shestakov, O.; Breidohr, R.; Demes, H.; Setzer, K. D.; Fink, E. H.

    1998-07-01

    The electronic spectrum of the BiO radical has been studied by Fourier transform emission spectroscopy, laser-induced fluorescence, and excimer laser photolysis techniques. Six new electronic states,A1(Ω = 3/2) (Te= 11 528.8 cm-1, ωe= 530.4 cm-1, ωexe= 2.42 cm-1),G(Ω = 3/2) (Te= 20 273 cm-1, ωe= 499 cm-1, ωexe= 2.6 cm-1),H(Ω = 1/2) (Te= 20 469.76(6) cm-1, ωe= 471.63(18) cm-1, ωexe= 2.153(35) cm-1),I(Ω = 1/2) (Te= 21 982.50(2) cm-1, ωe= 506.50(11) cm-1, ωexe= 3.263(34) cm-1),J(Ω = 3/2) (Te= 25 598.95(42) cm-1, ωe= 489.95(16) cm-1, ωexe= 2.309(45) cm-1), andK(Ω = 1/2) (Te= 26 744.7(2) cm-1, ωe= 420.6(4) cm-1, ωexe= 5.25(5) cm-1), and 14 new electronic transitions (A1← X1,G → X2,H ↔ X1,H → A2(A),I ↔ X1,I → A2,J ↔ X1,J ↔ X2,K ↔ X1,K ↔ X2,K → A2,B ↔ X2,B → A2,C ↔ X2) have been detected. Time-resolved measurements of the fluorescence decays have yielded the radiative lifetimes of thev= 0 levels of most states up to <30 500 cm-1energy (τX2= 480 ± 100 μs, τA2= 9.3 ± 1.5 μs, τH= 15 ± 3 μs, τI= 16 ± 3 μs, τJ= 4.9 ± 0.9 μs, τK= 2.6 ± 0.3 μs, τB= 0.55 ± 0.08 μs, τC= 0.84 ± 0.15 μs) and rate constants for quenching of the states by some rare gas atoms and simple molecules. The new electronic statesA1,G,H,I,J, andKand the previously known levelsX1,X2,A2(A),B,C, andDare assigned to spin-orbit states arising from low-energy valence configurations of BiO with the help of detailed theoretical data calculated by Alekseyevet al.(J. Chem. Phys.100,8956-8968 (1994)).

  11. Real-time observation of multiexcitonic states in ultrafast singlet fission using coherent 2D electronic spectroscopy.

    PubMed

    Bakulin, Artem A; Morgan, Sarah E; Kehoe, Tom B; Wilson, Mark W B; Chin, Alex W; Zigmantas, Donatas; Egorova, Dassia; Rao, Akshay

    2016-01-01

    Singlet fission is the spin-allowed conversion of a spin-singlet exciton into a pair of spin-triplet excitons residing on neighbouring molecules. To rationalize this phenomenon, a multiexcitonic spin-zero triplet-pair state has been hypothesized as an intermediate in singlet fission. However, the nature of the intermediate states and the underlying mechanism of ultrafast fission have not been elucidated experimentally. Here, we study a series of pentacene derivatives using ultrafast two-dimensional electronic spectroscopy and unravel the origin of the states involved in fission. Our data reveal the crucial role of vibrational degrees of freedom coupled to electronic excitations that facilitate the mixing of multiexcitonic states with singlet excitons. The resulting manifold of vibronic states drives sub-100 fs fission with unity efficiency. Our results provide a framework for understanding singlet fission and show how the formation of vibronic manifolds with a high density of states facilitates fast and efficient electronic processes in molecular systems.

  12. Real-time observation of multiexcitonic states in ultrafast singlet fission using coherent 2D electronic spectroscopy

    NASA Astrophysics Data System (ADS)

    Bakulin, Artem A.; Morgan, Sarah E.; Kehoe, Tom B.; Wilson, Mark W. B.; Chin, Alex W.; Zigmantas, Donatas; Egorova, Dassia; Rao, Akshay

    2016-01-01

    Singlet fission is the spin-allowed conversion of a spin-singlet exciton into a pair of spin-triplet excitons residing on neighbouring molecules. To rationalize this phenomenon, a multiexcitonic spin-zero triplet-pair state has been hypothesized as an intermediate in singlet fission. However, the nature of the intermediate states and the underlying mechanism of ultrafast fission have not been elucidated experimentally. Here, we study a series of pentacene derivatives using ultrafast two-dimensional electronic spectroscopy and unravel the origin of the states involved in fission. Our data reveal the crucial role of vibrational degrees of freedom coupled to electronic excitations that facilitate the mixing of multiexcitonic states with singlet excitons. The resulting manifold of vibronic states drives sub-100 fs fission with unity efficiency. Our results provide a framework for understanding singlet fission and show how the formation of vibronic manifolds with a high density of states facilitates fast and efficient electronic processes in molecular systems.

  13. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    NASA Astrophysics Data System (ADS)

    Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; Haynes, P. D.; Hine, N. D. M.

    2016-05-01

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.

  14. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory.

    PubMed

    Tait, E W; Ratcliff, L E; Payne, M C; Haynes, P D; Hine, N D M

    2016-05-18

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable. PMID:27094207

  15. X-ray Photoemission Spectra and Electronic Structure of Coumarin and its Derivatives.

    PubMed

    Wickrama Arachchilage, Anoja P; Wang, Feng; Feyer, Vitaliy; Plekan, Oksana; Acres, Robert G; Prince, Kevin C

    2016-09-15

    The electronic structures of coumarin and three of its derivatives (7-amino-4-methylcoumarin, 7-amino-4-(trifluoro)methylcoumarin, and 4-hydroxycoumarin) have been studied by theoretical calculations, and compared with experimental valence and core photoelectron spectra to benchmark the predicted spectra. The outer valence band spectra of the first three compounds showed good agreement with theoretical calculations for a single isomer, whereas the spectrum of 4-hydroxycoumarin indicated the presence of more than one tautomer, consistent with published results. Calculations of core level spectra of carbon, nitrogen, oxygen, and fluorine of the first three compounds are also in satisfactory agreement with our measurements. The carbon and oxygen 1s spectra of 4-hydroxycoumarin allow us to identify and quantify the populations of the principle tautomers present. The 4-hydroxy enol form is the most stable isomer at 348 K, followed by the diketo form, with 1.3 kJ·mol(-1) lower energy. PMID:27545582

  16. Electronic absorption spectra of cryogenic systems with hydrogen bonds

    NASA Astrophysics Data System (ADS)

    Meister, T. G.; Zelikina, G. Ya.; Artamonova, O. M.

    1989-05-01

    The thermodynamic equilibrium ? has been studied by recording the 1Lb band of benzene and toluene (YR 2) dissolved in liquid Kr and CF 4 (toluene was also dissolved in liquid Ar), with addition of CHF 3(R 1XH) in a broad temperature range for each of the systems. The narrowness of the vibronic components (VC) of the 1Lb band in cryogenic solvents, i.e. liquified gases, made it possible to work with the separate vibronic components 6 10( A00) for benzene and 0-0 for toluene. The values of the equilibrium constant K were obtained by measuring the integrated intensities of the VCs of the 1Lb band of the complex and of the monomer. The enthalpy Wg  |Δ Hg| of the unexcited complex R 1XH⋯YR 2 formation was obtained from the temperature dependence of the K values; the enthalpy change Δ W due to the electronic excitation in YR 2 was obtained from the spectral shift due to the H-bond formation; therefore the enthalpy We  |Δ He| of formation of the excited complex R 1XH⋯(YE) 2* was calculated: We = Wg - Δ W. For both complexes in all the solvents used the following enthalpy values were obtained: Wg = 2.4±0.4 kcal mol -1; We = 1.6±0.5 kcal mol -1.

  17. Can fractional quantum Hall effect be due to the formation of coherent wave structures in a 2D electron gas?

    NASA Astrophysics Data System (ADS)

    Mirza, Babur M.

    2016-05-01

    A microscopic theory of integer and fractional quantum Hall effects is presented here. In quantum density wave representation of charged particles, it is shown that, in a two-dimensional electron gas coherent structures form under the low temperature and high density conditions. With a sufficiently high applied magnetic field, the combined N particle quantum density wave exhibits collective periodic oscillations. As a result the corresponding quantum Hall voltage function shows a step-wise change in multiples of the ratio h/e2. At lower temperatures further subdivisions emerge in the Hall resistance, exhibiting the fractional quantum Hall effect.

  18. Two-component model of 2D trigger-associated hadron correlations on rapidity space yta×ytt derived from 1D pt spectra for p-p collisions at s=200GeV

    NASA Astrophysics Data System (ADS)

    Trainor, Thomas A.; Prindle, Duncan J.

    2013-11-01

    A two-component model (TCM) for single-particle pt spectra describes 200 GeV p-p data accurately. Based on that TCM a spectrum hard component was isolated that is related quantitatively to pQCD predictions for jet fragmentation down to low jet energies (≈3GeV). Here we address jet-related structure in 2D trigger-associated (TA) correlations as a more-detailed method to explore the kinematic limits of low-energy jet production and low-momentum jet fragment structure in p-p collisions. We derive a TCM for p-p TA correlations that can be used to isolate 2D jet-related structure. Inferred minimum-bias (mainly low-energy) jet-related TA correlations may challenge several major assumptions about jet production in p-p (and A-A) collisions. These results should be relevant to p-p underlying-event studies and Monte Carlo predictions of multiple parton interactions.

  19. Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H2/D2 from Ru(0001).

    PubMed

    Füchsel, Gernot; Klamroth, Tillmann; Monturet, Serge; Saalfrank, Peter

    2011-05-21

    An electronic friction approach based on Langevin dynamics is used to describe the multidimensional (six-dimensional) dynamics of femtosecond laser induced desorption of H(2) and D(2) from a H(D)-covered Ru(0001) surface. The paper extends previous reduced-dimensional models, using a similar approach. In the present treatment forces and frictional coefficients are calculated from periodic density functional theory (DFT) and essentially parameter-free, while the action of femtosecond laser pulses on the metal surface is treated by using the two-temperature model. Our calculations shed light on the performance and validity of various adiabatic, non-adiabatic, and Arrhenius/Kramers type kinetic models to describe hot-electron mediated photoreactions at metal surfaces. The multidimensional frictional dynamics are able to reproduce and explain known experimental facts, such as strong isotope effects, scaling of properties with laser fluence, and non-equipartitioning of vibrational, rotational, and translational energies of desorbing species. Further, detailed predictions regarding translations are made, and the question for the controllability of photoreactions at surfaces with the help of vibrational preexcitation is addressed.

  20. 2D/3D electron temperature fluctuations near explosive MHD instabilities accompanied by minor and major disruptions

    NASA Astrophysics Data System (ADS)

    Choi, M. J.; Park, H. K.; Yun, G. S.; Lee, W.; Luhmann, N. C., Jr.; Lee, K. D.; Ko, W.-H.; Park, Y.-S.; Park, B. H.; In, Y.

    2016-06-01

    Minor and major disruptions by explosive MHD instabilities were observed with the novel quasi 3D electron cyclotron emission imaging (ECEI) system in the KSTAR plasma. The fine electron temperature (T e) fluctuation images revealed two types of minor disruptions: a small minor disruption is a q∼ 2 localized fast transport event due to a single m/n  =  2/1 magnetic island growth, while a large minor disruption is partial collapse of the q≤slant 2 region with two successive fast heat transport events by the correlated m/n  =  2/1 and m/n  =  1/1 instabilities. The m/n  =  2/1 magnetic island growth during the minor disruption is normally limited below the saturation width. However, as the additional interchange-like perturbation grows near the inner separatrix of the 2/1 island, the 2/1 island can expand beyond the limit through coupling with the cold bubble formed by the interchange-like perturbation.

  1. Quasi 2D electronic states with high spin-polarization in centrosymmetric MoS2 bulk crystals

    NASA Astrophysics Data System (ADS)

    Gehlmann, Mathias; Aguilera, Irene; Bihlmayer, Gustav; Młyńczak, Ewa; Eschbach, Markus; Döring, Sven; Gospodarič, Pika; Cramm, Stefan; Kardynał, Beata; Plucinski, Lukasz; Blügel, Stefan; Schneider, Claus M.

    2016-06-01

    Time reversal dictates that nonmagnetic, centrosymmetric crystals cannot be spin-polarized as a whole. However, it has been recently shown that the electronic structure in these crystals can in fact show regions of high spin-polarization, as long as it is probed locally in real and in reciprocal space. In this article we present the first observation of this type of compensated polarization in MoS2 bulk crystals. Using spin- and angle-resolved photoemission spectroscopy (ARPES), we directly observed a spin-polarization of more than 65% for distinct valleys in the electronic band structure. By additionally evaluating the probing depth of our method, we find that these valence band states at the point in the Brillouin zone are close to fully polarized for the individual atomic trilayers of MoS2, which is confirmed by our density functional theory calculations. Furthermore, we show that this spin-layer locking leads to the observation of highly spin-polarized bands in ARPES since these states are almost completely confined within two dimensions. Our findings prove that these highly desired properties of MoS2 can be accessed without thinning it down to the monolayer limit.

  2. Quasi 2D electronic states with high spin-polarization in centrosymmetric MoS2 bulk crystals

    PubMed Central

    Gehlmann, Mathias; Aguilera, Irene; Bihlmayer, Gustav; Młyńczak, Ewa; Eschbach, Markus; Döring, Sven; Gospodarič, Pika; Cramm, Stefan; Kardynał, Beata; Plucinski, Lukasz; Blügel, Stefan; Schneider, Claus M.

    2016-01-01

    Time reversal dictates that nonmagnetic, centrosymmetric crystals cannot be spin-polarized as a whole. However, it has been recently shown that the electronic structure in these crystals can in fact show regions of high spin-polarization, as long as it is probed locally in real and in reciprocal space. In this article we present the first observation of this type of compensated polarization in MoS2 bulk crystals. Using spin- and angle-resolved photoemission spectroscopy (ARPES), we directly observed a spin-polarization of more than 65% for distinct valleys in the electronic band structure. By additionally evaluating the probing depth of our method, we find that these valence band states at the point in the Brillouin zone are close to fully polarized for the individual atomic trilayers of MoS2, which is confirmed by our density functional theory calculations. Furthermore, we show that this spin-layer locking leads to the observation of highly spin-polarized bands in ARPES since these states are almost completely confined within two dimensions. Our findings prove that these highly desired properties of MoS2 can be accessed without thinning it down to the monolayer limit. PMID:27245646

  3. Effect of electron beam pulse width on time-of-flight spectra

    NASA Technical Reports Server (NTRS)

    Misakian, M.; Mumma, M. J.

    1974-01-01

    A simple but useful formula describing the effect of electron gun pulse width on the time of flight (TOF) spectra measured in translational spectroscopy experiments is developed. An approximately monoenergetic pulsed electrostatically focused electron beam traverses a scattering cell filled with a Maxwellian gas. Inelastic electron collisions with the gas produce metastable particles, ions, scattered electrons, and photons which then pass through a collimating slit system at right angles to the electron beam. TOF techniques are used to separate the photon signal from the metastable particle signal and to measure the TOF distribution of the metastable species.

  4. Energy of the quasi-free electron in H2, D2, and O2: Probing intermolecular potentials within the local Wigner-Seitz model

    NASA Astrophysics Data System (ADS)

    Evans, C. M.; Krynski, Kamil; Streeter, Zachary; Findley, G. L.

    2015-12-01

    We present for the first time the quasi-free electron energy V0(ρ) for H2, D2, and O2 from gas to liquid densities, on noncritical isotherms and on a near critical isotherm in each fluid. These data illustrate the ability of field enhanced photoemission (FEP) to determine V0(ρ) accurately in strongly absorbing fluids (e.g., O2) and fluids with extremely low critical temperatures (e.g., H2 and D2). We also show that the isotropic local Wigner-Seitz model for V0(ρ) — when coupled with thermodynamic data for the fluid — can yield optimized parameters for intermolecular potentials, as well as zero kinetic energy electron scattering lengths.

  5. Complex time dependent wave packet technique for thermal equilibrium systems - Electronic spectra

    NASA Technical Reports Server (NTRS)

    Reimers, J. R.; Wilson, K. R.; Heller, E. J.

    1983-01-01

    A time dependent wave packet method is presented for the rapid calculation of the properties of systems in thermal equilibrium and is applied, as an illustration, to electronic spectra. The thawed Gaussian approximation to quantum wave packet dynamics combined with evaluation of the density matrix operator by imaginary time propagation is shown to give exact electronic spectra for harmonic potentials and excellent results for both a Morse potential and for the band contours of the three transitions of the visible electronic absorption spectrum of the iodine molecule. The method, in principle, can be extended to many atoms (e.g., condensed phases) and to other properties (e.g., infrared and Raman spectra and thermodynamic variables).

  6. Numerical simulations - Some results for the 2- and 3-D Hubbard models and a 2-D electron phonon model

    NASA Technical Reports Server (NTRS)

    Scalapino, D. J.; Sugar, R. L.; White, S. R.; Bickers, N. E.; Scalettar, R. T.

    1989-01-01

    Numerical simulations on the half-filled three-dimensional Hubbard model clearly show the onset of Neel order. Simulations of the two-dimensional electron-phonon Holstein model show the competition between the formation of a Peierls-CDW state and a superconducting state. However, the behavior of the partly filled two-dimensional Hubbard model is more difficult to determine. At half-filling, the antiferromagnetic correlations grow as T is reduced. Doping away from half-filling suppresses these correlations, and it is found that there is a weak attractive pairing interaction in the d-wave channel. However, the strength of the pair field susceptibility is weak at the temperatures and lattice sizes that have been simulated, and the nature of the low-temperature state of the nearly half-filled Hubbard model remains open.

  7. Unfolding linac photon spectra and incident electron energies from experimental transmission data, with direct independent validation

    SciTech Connect

    Ali, E. S. M.; McEwen, M. R.; Rogers, D. W. O.

    2012-11-15

    Purpose: In a recent computational study, an improved physics-based approach was proposed for unfolding linac photon spectra and incident electron energies from transmission data. In this approach, energy differentiation is improved by simultaneously using transmission data for multiple attenuators and detectors, and the unfolding robustness is improved by using a four-parameter functional form to describe the photon spectrum. The purpose of the current study is to validate this approach experimentally, and to demonstrate its application on a typical clinical linac. Methods: The validation makes use of the recent transmission measurements performed on the Vickers research linac of National Research Council Canada. For this linac, the photon spectra were previously measured using a NaI detector, and the incident electron parameters are independently known. The transmission data are for eight beams in the range 10-30 MV using thick Be, Al and Pb bremsstrahlung targets. To demonstrate the approach on a typical clinical linac, new measurements are performed on an Elekta Precise linac for 6, 10 and 25 MV beams. The different experimental setups are modeled using EGSnrc, with the newly added photonuclear attenuation included. Results: For the validation on the research linac, the 95% confidence bounds of the unfolded spectra fall within the noise of the NaI data. The unfolded spectra agree with the EGSnrc spectra (calculated using independently known electron parameters) with RMS energy fluence deviations of 4.5%. The accuracy of unfolding the incident electron energy is shown to be {approx}3%. A transmission cutoff of only 10% is suitable for accurate unfolding, provided that the other components of the proposed approach are implemented. For the demonstration on a clinical linac, the unfolded incident electron energies and their 68% confidence bounds for the 6, 10 and 25 MV beams are 6.1 {+-} 0.1, 9.3 {+-} 0.1, and 19.3 {+-} 0.2 MeV, respectively. The unfolded spectra

  8. Theoretical electronic absorption and natural circular dichroism spectra of (-)-trans-cyclooctene

    NASA Astrophysics Data System (ADS)

    Pedersen, Thomas Bondo; Koch, Henrik

    2000-02-01

    Using the random phase approximation and coupled cluster singles and doubles linear response theory in conjunction with two basis sets of augmented double-zeta quality and two nuclear geometries, we have calculated electronic absorption and natural circular dichroism spectra of (-)-trans-cyclooctene. We present a density functional theory optimized nuclear geometry whose ground state electric dipole moment and harmonic vibrational spectrum compare well with experimental data. The coupled cluster results obtained with this nuclear geometry are in good agreement with experimental electronic spectra, although the original interpretation of the most intense low-lying band as a π→π* transition is contradicted.

  9. The gamma-ray spectra of halocarbons in positron-electron annihilation process

    NASA Astrophysics Data System (ADS)

    Ma, X. G.; Zhu, Y. H.; Liu, Y.

    2015-10-01

    The gamma-ray spectra of the positron annihilation process in methane CH4 and its fully substituent halocarbons CF4, CCl4, and CBr4 have been studied. The theoretical predictions of the inner valence electrons agree well with the experimental measurements for all these molecules. That the outermost s electrons in carbon or halogen atoms dominate the gamma-ray spectra has been confirmed for the first time. The positrophilic site has also been found in these molecules and understanding of annihilation processes in molecules has been enhanced.

  10. Microplume model of spatial-yield spectra. [applying to electron gas degradation in molecular nitrogen gas

    NASA Technical Reports Server (NTRS)

    Green, A. E. S.; Singhal, R. P.

    1979-01-01

    An analytic representation for the spatial (radial and longitudinal) yield spectra is developed in terms of a model containing three simple 'microplumes'. The model is applied to electron energy degradation in molecular nitrogen gas for 0.1 to 5 keV incident electrons. From the nature of the cross section input to this model it is expected that the scaled spatial yield spectra for other gases will be quite similar. The model indicates that each excitation, ionization, etc. plume should have its individual spatial and energy dependence. Extensions and aeronomical and radiological applications of the model are discussed.

  11. The role of electronic coupling between substrate and 2D MoS2 nanosheets in electrocatalytic production of hydrogen

    NASA Astrophysics Data System (ADS)

    Voiry, Damien; Fullon, Raymond; Yang, Jieun; de Carvalho Castro E Silva, Cecilia; Kappera, Rajesh; Bozkurt, Ibrahim; Kaplan, Daniel; Lagos, Maureen J.; Batson, Philip E.; Gupta, Gautam; Mohite, Aditya D.; Dong, Liang; Er, Dequan; Shenoy, Vivek B.; Asefa, Tewodros; Chhowalla, Manish

    2016-09-01

    The excellent catalytic activity of metallic MoS2 edges for the hydrogen evolution reaction (HER) has led to substantial efforts towards increasing the edge concentration. The 2H basal plane is less active for the HER because it is less conducting and therefore possesses less efficient charge transfer kinetics. Here we show that the activity of the 2H basal planes of monolayer MoS2 nanosheets can be made comparable to state-of-the-art catalytic properties of metallic edges and the 1T phase by improving the electrical coupling between the substrate and the catalyst so that electron injection from the electrode and transport to the catalyst active site is facilitated. Phase-engineered low-resistance contacts on monolayer 2H-phase MoS2 basal plane lead to higher efficiency of charge injection in the nanosheets so that its intrinsic activity towards the HER can be measured. We demonstrate that onset potentials and Tafel slopes of ~-0.1 V and ~50 mV per decade can be achieved from 2H-phase catalysts where only the basal plane is exposed. We show that efficient charge injection and the presence of naturally occurring sulfur vacancies are responsible for the observed increase in catalytic activity of the 2H basal plane. Our results provide new insights into the role of contact resistance and charge transport on the performance of two-dimensional MoS2 nanosheet catalysts for the HER.

  12. Photoelectron spectra and electronic structure of nitrogen analogues of boron β-diketonates

    NASA Astrophysics Data System (ADS)

    Tikhonov, Sergey A.; Vovna, Vitaliy I.; Borisenko, Aleksandr V.

    2016-07-01

    The electronic structure of the valence levels of seven nitrogen-containing boron complexes was investigated using methods of ultraviolet photoelectron spectroscopy and density functional theory. The ionization energies of π- and σ-levels were obtained from photoelectron spectra. The electronic structure of nitrogen-containing compounds was compared with the electronic structure of β-diketonates. It was shown the influence of various substituents on carbon and nitrogen atoms of six-membered ring on the electronic structure of complexes. The changes in the electronic structure after the substitution of atoms in condensed cycles have been identified. In order to compare the experimental vertical ionization energies IEi with Kohn-Sham orbital energies εi we used the analogue of Koopmans theorem and average amendment to the orbital energy of the electrons (δbari). For 26 electronic levels of seven studied complexes, the calculated values are in good accordance with experimental energy intervals between electron levels.

  13. The role of electronic coupling between substrate and 2D MoS2 nanosheets in electrocatalytic production of hydrogen.

    PubMed

    Voiry, Damien; Fullon, Raymond; Yang, Jieun; de Carvalho Castro E Silva, Cecilia; Kappera, Rajesh; Bozkurt, Ibrahim; Kaplan, Daniel; Lagos, Maureen J; Batson, Philip E; Gupta, Gautam; Mohite, Aditya D; Dong, Liang; Er, Dequan; Shenoy, Vivek B; Asefa, Tewodros; Chhowalla, Manish

    2016-09-01

    The excellent catalytic activity of metallic MoS2 edges for the hydrogen evolution reaction (HER) has led to substantial efforts towards increasing the edge concentration. The 2H basal plane is less active for the HER because it is less conducting and therefore possesses less efficient charge transfer kinetics. Here we show that the activity of the 2H basal planes of monolayer MoS2 nanosheets can be made comparable to state-of-the-art catalytic properties of metallic edges and the 1T phase by improving the electrical coupling between the substrate and the catalyst so that electron injection from the electrode and transport to the catalyst active site is facilitated. Phase-engineered low-resistance contacts on monolayer 2H-phase MoS2 basal plane lead to higher efficiency of charge injection in the nanosheets so that its intrinsic activity towards the HER can be measured. We demonstrate that onset potentials and Tafel slopes of ∼-0.1 V and ∼50 mV per decade can be achieved from 2H-phase catalysts where only the basal plane is exposed. We show that efficient charge injection and the presence of naturally occurring sulfur vacancies are responsible for the observed increase in catalytic activity of the 2H basal plane. Our results provide new insights into the role of contact resistance and charge transport on the performance of two-dimensional MoS2 nanosheet catalysts for the HER. PMID:27295098

  14. The role of electronic coupling between substrate and 2D MoS2 nanosheets in electrocatalytic production of hydrogen.

    PubMed

    Voiry, Damien; Fullon, Raymond; Yang, Jieun; de Carvalho Castro E Silva, Cecilia; Kappera, Rajesh; Bozkurt, Ibrahim; Kaplan, Daniel; Lagos, Maureen J; Batson, Philip E; Gupta, Gautam; Mohite, Aditya D; Dong, Liang; Er, Dequan; Shenoy, Vivek B; Asefa, Tewodros; Chhowalla, Manish

    2016-09-01

    The excellent catalytic activity of metallic MoS2 edges for the hydrogen evolution reaction (HER) has led to substantial efforts towards increasing the edge concentration. The 2H basal plane is less active for the HER because it is less conducting and therefore possesses less efficient charge transfer kinetics. Here we show that the activity of the 2H basal planes of monolayer MoS2 nanosheets can be made comparable to state-of-the-art catalytic properties of metallic edges and the 1T phase by improving the electrical coupling between the substrate and the catalyst so that electron injection from the electrode and transport to the catalyst active site is facilitated. Phase-engineered low-resistance contacts on monolayer 2H-phase MoS2 basal plane lead to higher efficiency of charge injection in the nanosheets so that its intrinsic activity towards the HER can be measured. We demonstrate that onset potentials and Tafel slopes of ∼-0.1 V and ∼50 mV per decade can be achieved from 2H-phase catalysts where only the basal plane is exposed. We show that efficient charge injection and the presence of naturally occurring sulfur vacancies are responsible for the observed increase in catalytic activity of the 2H basal plane. Our results provide new insights into the role of contact resistance and charge transport on the performance of two-dimensional MoS2 nanosheet catalysts for the HER.

  15. Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

    NASA Astrophysics Data System (ADS)

    Moustafa, H.; Shalaby, Samia H.; El-sawy, K. M.; Hilal, Rifaat

    2002-07-01

    Quantitative and comparative investigation of the electronic absorption spectra of theophylline, caffeine and their derivatives is reported. The spectra of theophylline, caffeine and theobromine were compared to establish the predominant tautomeric species in solution. This comparison, analysis of solvent effects and assignments of the observed transitions via MO computations indicate the exits of only one tautomeric species in solution that is the N7 form. A low-lying triplet state was identified which corresponds to a HOMO-LUMO transition. This relatively long-lived T 1 state is always less polar than the ground state and may very well underlie the photochemical reactivity of alkyl xanthines. Substituents of different electron donating or withdrawing strengths and solvent effects are investigated and analyzed. The present analysis is facilitated via computer deconvolution of the observed spectra and MO computation.

  16. The First Very Local Interstellar Spectra for Galactic Protons, Helium and Electrons

    NASA Astrophysics Data System (ADS)

    Potgieter, M. S.; Vos, E. E.; Nndanganeni, R. R.

    2014-06-01

    Low-energy galactic electrons (1-300 MeV) are significantly modulated, almost extraordinary, in the heliosheath in contrast to the rest of the heliosphere, indicating that modulation conditions in the heliosheath are quite different for these particles. Low-energy protons and helium (1-100 MeV/nuc), on the other hand, are dominated by the anomalous component which originates inside the inner heliosheath so that the very local interstellar spectra for these particles had been properly concealed until recently. Basic mechanisms responsible for these effects are been studied with comprehensive numerical models for the transport of these particles, from the modulation boundary, through the heliosheath, across the solar wind termination shock, up to Earth. Together with measurements made by the two Voyager spacecraft, now with Voyager 1 beyond the heliopause, possibly entering the very local interstellar medium, it is possible to determine heliopause spectra at these low energies for the first time. Together with PAMELA spectra observed at Earth, these heliopause spectra can be determined accurately up to 50 GeV. Such spectra should be considered as the lowest possible very local interstellar spectra for galactic electrons, protons and helium, and of great relevance to solar modulation and galactic propagation studies.

  17. Gamma-ray spectra of hexane (C6H14) in positron-electron annihilation process

    NASA Astrophysics Data System (ADS)

    Ma, Xiaoguang; Wang, Feng

    2013-08-01

    Theoretical gamma-ray spectra of molecule hexane have been calculated and compared with the experimental results in both gas (Iwata et al., 1997a) and liquid (Kerr et al., 1965) phases. The present study reveals that in gas phase not all valence electrons of hexane contribute the same degree in the electron-positron annihilation of hexane. The electrons which dominate the positron-electron annihilation of molecules are called positrophilic electrons. The positrophilic electrons are predominately found to involve the electrons on the lowest occupied valence orbital (LOVO) of a free molecule in gas phase. When hexane is confined in liquid phase, however, the intermolecular interactions ultimately eliminate the free molecular orientation and selectivity for the positrophilic electrons in the gas phase. As a result, the gamma-ray spectra of hexane become an "averaged" contribution from all valence electrons, which is again in agreement with liquid phase measurement. The roles of valence electrons in annihilation process for gas and liquid phases of hexane have been recognized for the first time in the present study.

  18. Comparison between Monte Carlo and experimental aluminum and silicon electron energy loss spectra

    NASA Astrophysics Data System (ADS)

    Dapor, Maurizio; Calliari, Lucia; Scarduelli, Giorgina

    2011-07-01

    A Monte Carlo (MC) simulation is described and used to calculate the energy distribution spectra of backscattered electrons from Al and Si. For the simulations, elastic scattering cross sections are calculated by numerically solving the Dirac equation in a central field. Inelastic scattering cross sections are computed within the dielectric response theory developed by Ritchie, and by Tung et al. Extension from the optical case to non-zero momentum transfer is done according to Ritchie and Howie. To evaluate surface and bulk contributions to the spectra, the Monte Carlo model treats the surface excitations according to the Werner differential surface and volume excitation probability theory. The Monte Carlo calculations are compared with the experimental reflection electron energy loss (REEL) spectra acquired in our laboratory.

  19. Calculation of Electronic Absorption Spectra with Account of Thermal Geometry Fluctuations

    NASA Astrophysics Data System (ADS)

    Guzha, Maris V.; Svitenkov, Andrew I.

    2016-08-01

    An influence of thermal fluctuations of molecule's geometry on calculated electronic-absorption Vis/Uv spectra is considered. Paper presents the quantum chemical modeling of the electronic-absorption spectra for the collection of graphene samples (44, 56, 60, 68 atoms). The calculations were performed by time dependent density functional theory (TDDFT) method in combination with molecular dynamics (MD) simulation at T=300 K. The noticeable changing of spectra relative to single point TDDFT calculation was discovered for two of four structures. We associate achieved results with perturbation of hydrogen and carbon atoms on the edges of the structures. We believe that suggested methodology will be useful in application engineering researches of novel molecules and molecular complexes.

  20. Electron spectra line shape analysis of highly oriented pyrolytic graphite and nanocrystalline diamond.

    PubMed

    Lesiak, Beata; Zemek, Josef; Houdkova, Jana; Kromka, Alexander; Józwik, Adam

    2010-01-01

    The X-ray excited Auger electron spectroscopy (XAES), X-ray photoelectron spectroscopy (XPS) and elastic peak electron spectroscopy (EPES) methods were applied in investigating samples of nanocrystalline diamond and highly oriented pyrolytic graphite of various C sp(2)/sp(3) ratios, crystallinity conditions and grain sizes. The composition at the surface was estimated from the XPS. The C sp(2)/sp(3) ratio was evaluated from the width of the XAES first derivative C KLL spectra and from fitting of XPS C 1s spectra into components. The pattern recognition (PR) method applied for analyzing the spectra line shapes exhibited high accuracy in distinguishing different carbon materials. The PR method was found to be a potentially useful approach for identification, especially important for technological applications in fields of materials engineering and for controlling the chemical reaction products during synthesis.

  1. Analysis of electron spin resonance spectra of irradiated gingers: Organic radical components derived from carbohydrates

    NASA Astrophysics Data System (ADS)

    Yamaoki, Rumi; Kimura, Shojiro; Ohta, Masatoshi

    2010-04-01

    Electron spin resonance (ESR) spectral characterizations of gingers irradiated with electron beam were studied. Complex asymmetrical spectra (near g=2.005) with major spectral components (line width=2.4 mT) and minor signals (at 6 mT apart) were observed in irradiated gingers. The spectral intensity decreased considerably 30 days after irradiation, and continued to decrease steadily thereafter. The spectra simulated on the basis of characteristics of free radical components derived from carbohydrates in gingers are in good agreement with the observed spectra. Analysis showed that shortly after irradiation the major radical components of gingers were composed of radical species derived from amylose and cellulose, and the amylose radicals subsequently decreased considerably. At 30 days after irradiation, the major radical components of gingers were composed of radical species derived from cellulose, glucose, fructose or sucrose.

  2. First principles calculation of electron ionization mass spectra for selected organic drug molecules.

    PubMed

    Bauer, Christoph Alexander; Grimme, Stefan

    2014-11-21

    This study presents a showcase for the novel Quantum Chemistry Electron Ionization Mass Spectrometry (QCEIMS) method on five FDA-approved drugs. The method allows a first-principles electronic structure-based prediction of EI mass spectra in principle for any molecule. The systems in this case study are organic substances of nominal masses between 404 and 853 atomic mass units and cover a wide range of functional groups and organic molecular structure motifs. The results demonstrate the widespread applicability of the QCEIMS method for the unbiased computation of EI mass spectra even for larger molecules. Its strengths compared to standard (static) or database driven approaches in such cases are highlighted. Weak points regarding the required computation times or the approximate character of the employed QC methods are also discussed. We propose QCEIMS as a viable and robust way of predicting EI mass spectra for sizeable organic molecules relevant to medicinal and pharmaceutical chemistry.

  3. Spectral study of suggested Apollo sites. [proposals for financial support and the electronic spectra of pyroxenes

    NASA Technical Reports Server (NTRS)

    Mccord, T. B.

    1973-01-01

    The spectrophotometry (0.3 to 1.1 microns) of visited and proposed Apollo landing sites is presented along with proposals for financial support of the spectral study. The electronic spectra of pyroxenes is investigated along with an interpretation of telescopic spectral reflectivity curves of the moon. Reprints of published articles related to these studies are included.

  4. Effects of Electronic-State-Dependent Solute Polarizability: Application to Solute-Pump/Solvent-Probe Spectra.

    PubMed

    Sun, Xiang; Ladanyi, Branka M; Stratt, Richard M

    2015-07-23

    Experimental studies of solvation dynamics in liquids invariably ask how changing a solute from its electronic ground state to an electronically excited state affects a solution's dynamics. With traditional time-dependent-fluorescence experiments, that means looking for the dynamical consequences of the concomitant change in solute-solvent potential energy. But if one follows the shift in the dynamics through its effects on the macroscopic polarizability, as recent solute-pump/solvent-probe spectra do, there is another effect of the electronic excitation that should be considered: the jump in the solute's own polarizability. We examine the spectroscopic consequences of this solute polarizability change in the classic example of the solvation dye coumarin 153 dissolved in acetonitrile. After demonstrating that standard quantum chemical methods can be used to construct accurate multisite models for the polarizabilities of ground- and excited-state solvation dyes, we show via simulation that this polarizability change acts as a contrast agent, significantly enhancing the observable differences in optical-Kerr spectra between ground- and excited-state solutions. A comparison of our results with experimental solute-pump/solvent-probe spectra supports our interpretation and modeling of this spectroscopy. We predict, in particular, that solute-pump/solvent-probe spectra should be sensitive to changes in both the solvent dynamics near the solute and the electronic-state-dependence of the solute's own rotational dynamics. PMID:25299940

  5. Double power-law spectra of energetic electrons in the Earth magnetotail

    NASA Astrophysics Data System (ADS)

    Artemyev, A. V.; Hoshino, M.; Lutsenko, V. N.; Petrukovich, A. A.; Imada, S.; Zelenyi, L. M.

    2013-01-01

    In this paper, we consider electron acceleration in the vicinity of X-line and corresponding formation of energy spectra. We develop an analytical model including the effect of the electron trapping by electrostatic fields and surfing acceleration. Speiser, Fermi and betatron mechanisms of acceleration are also taken into account. Analytical estimates are verified by the numerical integration of electron trajectories. The surfing mechanism and adiabatic heating are responsible for the formation of the double power-law spectrum in agreement with the previous studies. The energy of the spectrum knee is about ~150 keV for typical conditions of the Earth magnetotail. We compare theoretical results with the spacecraft observations of electron double power-law spectra in the magnetotail and demonstrate that the theory is able to describe typical energy of the spectra knee. We also estimate the role of relativistic effects and magnetic field fluctuations on the electron acceleration: the acceleration is more stable for relativistic electrons, while fluctuations of the magnetic field cannot significantly decrease the gained energy for typical magnetospheric conditions.

  6. On the fine structure of spectra of the inelastic-electron-scattering cross section and the Si surface parameter

    SciTech Connect

    Parshin, A. S. Igumenov, A. Yu.; Mikhlin, Yu. L.; Pchelyakov, O. P.; Nikiforov, A. I.; Timofeev, V. A.

    2015-04-15

    Reflection electron-energy loss spectra are obtained for a series of Si samples with different crystallographic orientations, prepared under different technological conditions. Using the experimental spectra, the electron energy loss dependences of the product of the mean inelastic free path and differential inelastic electron scattering cross section are calculated. A new technique is suggested for analyzing the spectra of inelastic electron scattering cross section by simulating experimental spectra with the use of the three-parameter Tougaard universal cross section functions. The results of the simulation are used to determine the nature of loss peaks and to calculate the surface parameter.

  7. ZnO Nanorods on a LaAlO3 -SrTiO3 Interface: Hybrid 1D-2D Diodes with Engineered Electronic Properties.

    PubMed

    Bera, Ashok; Lin, Weinan; Yao, Yingbang; Ding, Junfeng; Lourembam, James; Wu, Tom

    2016-02-10

    Integrating nanomaterials with different dimensionalities and properties is a versatile approach toward realizing new functionalities in advanced devices. Here, a novel diode-type heterostructure is reported consisting of 1D semiconducting ZnO nanorods and 2D metallic LaAlO3-SrTiO3 interface. Tunable insulator-to-metal transitions, absent in the individual components, are observed as a result of the competing temperature-dependent conduction mechanisms. Detailed transport analysis reveals direct tunneling at low bias, Fowler-Nordheim tunneling at high forward bias, and Zener breakdown at high reverse bias. Our results highlight the rich electronic properties of such artificial diodes with hybrid dimensionalities, and the design principle may be generalized to other nanomaterials.

  8. 2D hydrodynamic simulations of a variable length gas target for density down-ramp injection of electrons into a laser wakefield accelerator

    NASA Astrophysics Data System (ADS)

    Kononenko, O.; Lopes, N. C.; Cole, J. M.; Kamperidis, C.; Mangles, S. P. D.; Najmudin, Z.; Osterhoff, J.; Poder, K.; Rusby, D.; Symes, D. R.; Warwick, J.; Wood, J. C.; Palmer, C. A. J.

    2016-09-01

    In this work, two-dimensional (2D) hydrodynamic simulations of a variable length gas cell were performed using the open source fluid code OpenFOAM. The gas cell was designed to study controlled injection of electrons into a laser-driven wakefield at the Astra Gemini laser facility. The target consists of two compartments: an accelerator and an injector section connected via an aperture. A sharp transition between the peak and plateau density regions in the injector and accelerator compartments, respectively, was observed in simulations with various inlet pressures. The fluid simulations indicate that the length of the down-ramp connecting the sections depends on the aperture diameter, as does the density drop outside the entrance and the exit cones. Further studies showed, that increasing the inlet pressure leads to turbulence and strong fluctuations in density along the axial profile during target filling, and consequently, is expected to negatively impact the accelerator stability.

  9. Vibrationally high-resolved electronic spectra of MCl2 (M = C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl2-

    NASA Astrophysics Data System (ADS)

    Ran, Yibin; Pang, Min; Shen, Wei; Li, Ming; He, Rongxing

    2016-10-01

    We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck-Condon approximation combined with the Duschinsky and Herzberg-Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M = C, Si, Ge, Sn, Pb) and studying the Herzberg-Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group.

  10. Helium induced fine structure in the electronic spectra of anthracene derivatives doped into superfluid helium nanodroplets

    SciTech Connect

    Pentlehner, D.; Slenczka, A.

    2015-01-07

    Electronic spectra of organic molecules doped into superfluid helium nanodroplets show characteristic features induced by the helium environment. Besides a solvent induced shift of the electronic transition frequency, in many cases, a spectral fine structure can be resolved for electronic and vibronic transitions which goes beyond the expected feature of a zero phonon line accompanied by a phonon wing as known from matrix isolation spectroscopy. The spectral shape of the zero phonon line and the helium induced phonon wing depends strongly on the dopant species. Phonon wings, for example, are reported ranging from single or multiple sharp transitions to broad (Δν > 100 cm{sup −1}) diffuse signals. Despite the large number of example spectra in the literature, a quantitative understanding of the helium induced fine structure of the zero phonon line and the phonon wing is missing. Our approach is a systematic investigation of related molecular compounds, which may help to shed light on this key feature of microsolvation in superfluid helium droplets. This paper is part of a comparative study of the helium induced fine structure observed in electronic spectra of anthracene derivatives with particular emphasis on a spectrally sharp multiplet splitting at the electronic origin. In addition to previously discussed species, 9-cyanoanthracene and 9-chloroanthracene will be presented in this study for the first time.

  11. Pressure dependence of Hexanitrostilbene Raman/ electronic absorption spectra to validate DFT EOS

    NASA Astrophysics Data System (ADS)

    Farrow, Darcie; Alam, Kathleen; Martin, Laura; Fan, Hongyou; Kay, Jeffrey; Wixom, Ryan

    2015-06-01

    Due to its thermal stability and low vapor pressure, Hexanitrostilbene (HNS) is often used in high-temperature or vacuum applications as a detonator explosive or in mild detonating fuse. Toward improving the accuracy of the equation of state used in hydrodynamic simulations of the performance of HNS, we have measured the Raman and electronic absorption spectra of this material under static pressure in a diamond anvil cell. Density functional theory calculations were used to simulate the pressure dependence of the Raman/Electronic spectra along the Hugoniot and 300K isotherm for comparison and to aid in interpreting the data. We will discuss changes in the electronic structure of HNS under pressure, validation of a DFT predicted equation of state (EOS), and using this data as a basis for understanding future pulsed Raman measurements on dynamically compressed HNS samples.

  12. Simulation of High Resolution Vibrational and Electronic Spectra with a Multifrequency Virtual Spectrometer

    NASA Astrophysics Data System (ADS)

    Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo

    2013-06-01

    Moving from the common practice of extracting numerical data from experiment to be compared with quantum mechanical (QM) results toward a direct vis-à-vis} comparison of experimental and simulated spectra would strongly reduce any arbitrariness in analysis of complex experimental outcomes and allow a proper account of the information connected to both position and shape of spectral bands. The development of such ``virtual ab initio spectrometers'' for a wide range of wavelengths has been one of our major research goals in the last years [1,2]. Recent methodological advances from our group allow simulation of optical (IR, Raman, UV-vis, etc.) spectra line-shapes for medium-to-large closed- and open-shell molecular systems. Vibrational spectra are computed including anharmonicities through perturbative corrections while electronic spectra line-shapes are simulated accounting for the vibrational structure. Well resolved and accurate theoretical spectra provide data as close as possible to the results directly available from experiment allowing to avoid ambiguities in analysis of the latter. Several examples illustrating interpretation, assignment or revision of experimental spectra for prototypes of bio-molecular systems (phenyl radical, glycine, thymine, pyrimidine, anisole dimer) will be presented. 1. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini Phys. Chem. Chem. Phys, 14, 12404, 2012 2. M. Biczysko, J. Bloino, G. Brancato, et al. Theor. Chem. Acc. 113, 1201, 2012

  13. A sodium atom in a large water cluster: Electron delocalization and infrared spectra

    NASA Astrophysics Data System (ADS)

    Cwiklik, Lukasz; Buck, Udo; Kulig, Waldemar; Kubisiak, Piotr; Jungwirth, Pavel

    2008-04-01

    Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent sodium cation and the water cluster. IR spectra of the sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.

  14. Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon, Naphthalene, and its Derivatives

    NASA Technical Reports Server (NTRS)

    Du, Ping; Salama, Farid; Loew, Gilda H.

    1993-01-01

    In order to preselect possible candidates for the origin of diffuse interstellar bands observed, semiempirical quantum mechanical method INDO/S was applied to the optical spectra of neutral, cationic, and anionic states of naphthalene and its hydrogen abstraction and addition derivatives. Comparison with experiment shows that the spectra of naphthalene and its ions were reliably predicted. The configuration interaction calculations with single-electron excitations provided reasonable excited state wavefunctions compared to ab initio calculations that included higher excitations. The degree of similarity of the predicted spectra of the hydrogen abstraction and derivatives to those of naphthalene and ions depends largely on the similarity of the it electron configurations. For the hydrogen addition derivatives, very little resemblance of the predicted spectra to naphthalene was found because of the disruption of the aromatic conjugation system. The relevance of these calculations to astrophysical issues is discussed within the context of these polycyclic aromatic hydrocarbon models. Comparing the calculated electronic energies to the Diffuse Interstellar Bands (DIBs), a list of possible candidates of naphthalene derivatives is established which provides selected candidates for a definitive test through laboratory studies.

  15. Effects of the electron-electron interaction in the spin resonance in 2D systems with Dresselhaus spin-orbit coupling

    SciTech Connect

    Krishtopenko, S. S.

    2015-02-15

    The effect of the electron-electron interaction on the spin-resonance frequency in two-dimensional electron systems with Dresselhaus spin-orbit coupling is investigated. The oscillatory dependence of many-body corrections on the magnetic field is demonstrated. It is shown that the consideration of many-body interaction leads to a decrease or an increase in the spin-resonance frequency, depending on the sign of the g factor. It is found that the term cubic in quasimomentum in Dresselhaus spin-orbit coupling partially decreases exchange corrections to the spin resonance energy in a two-dimensional system.

  16. Infrared reflection spectra in contactless nondestructive measurements of the electron density and mobility in indium phosphide

    SciTech Connect

    Il'in, M.A.; Karasev, P.Yu.; Denisova, N.A.; Rezvov, A.V.; Tyurina, S.V.

    1988-07-01

    On the basis of numerical calculations and experimental studies we analyze the possibilities of measuring the electrophysical parameters of indium phosphide by means of infrared reflection spectra at wavelengths ranging from 5 to 200 /mu/m. We demonstrate that contactless nondestructive measurements of the electron density in the range 10/sup 16/-10/sup 20/ cm/sup /minus/3/ can be made with a relative error not exceeding 15%, and of mobility with a relative error not exceeding 25%. A nomogram method is presented for rapid conversion of data form infrared reflection spectra into the parameters being measured.

  17. Correlation of electronic structures of three cyclic dipeptides with their photoemission spectra

    NASA Astrophysics Data System (ADS)

    Arachchilage, Anoja P. Wickrama; Wang, Feng; Feyer, Vitaliy; Plekan, Oksana; Prince, Kevin C.

    2010-11-01

    We have investigated the electronic structure of three cyclic dipeptides: cyclo(Glycyl-Glycyl) (cGG), cyclo(Leucyl-Prolyl) (cLP), and cyclo(Phenylalanyl-Prolyl) (cPP). These compounds are biologically active and cLP and cPP are derived from cGG (also known as diketopiperazine), by the addition of the respective functional groups of the amino acids, namely, phenyl, alkyl or a fused pyrrolidine ring (proline). Experimental valence and core level spectra have been interpreted in the light of theoretical calculations to identify the basic chemical properties associated with the central ring, and with the additional functional groups in cLP and cPP. The theoretically simulated spectra of all three cyclic dipeptides in both valence and core spaces agreed reasonably well with the experimental spectra. The three molecules displayed similarities in their core spectra, suggesting that the diketopiperazine structure plays an important role in determining the inner shell spectrum. The experimental C 1s spectra of cLP and cPP are analogous but differ from cGG due to the side chains attached to the diketopiperazine structure. Single spectral peaks in the N 1s (and O 1s) spectra of the dipeptides indicate that the chemical environment of the nitrogen atoms (and oxygen atoms) are very similar, although they show a small splitting in the simulated spectra of cPL and cPP, due to the reduction of their point group symmetry. Valence band spectra of the three dipeptides in the frontier orbital region of 9-11 eV exhibit similarities; however theoretical analysis shows that significant changes occur due to the involvement of the side chain in the frontier orbitals of cPP, while lesser changes are found for cLP.

  18. Photon-deficient Compton scattering by nonthermal electrons - Comparison with gamma-ray burst spectra

    NASA Technical Reports Server (NTRS)

    Zdziarski, Andrzej A.; Lamb, Don Q.

    1986-01-01

    The model of gamma-ray-burst spectra proposed by Zdziarski and Lamb (1986, 1987) is reviewed and compared with observed spectra. In the model, the spectrum arises from multiple Compton scatterings in a nonthermal source with a deficit of soft photons. The steady-state electron distribution in such a source is a nonthermal power law that joins at low energies onto a thermal distribution that may be either optically thick or thin. Both cases lead naturally to a two-component spectrum with a photon-energy index in the X-ray spectrum which is much less than one and a photon-energy index in the gamma-ray spectrum which is larger than the X-ray photon-energy index. Fits to the observed gamma-ray-burst spectra (where data exist for both X-ray and gamma-ray energies) show good agreement with the model.

  19. Theoretical Study of FH2– Electron Photodetachment Spectra on New Ab Initio Potential Energy Surfaces.

    PubMed

    Yu, Dequan; Chen, Jun; Cong, Shulin; Sun, Zhigang

    2015-12-17

    The FH2– anion has a stable structure that resembles a configuration in the vicinity of the transition state for neutral reaction F + H2 → HF + H. Electron photodetachment spectra of the FH2– anion reveal the neutral reaction dynamics in the critical transition-state region. Accurate quantum dynamics simulations of the photodetachment spectra using highly accurate new ab initio potential energy surfaces for both anionic and neutral FH2 are performed and compared with all available experimental results. The results provide reliable interpretations for the experimental observations of FH2– photoelectron detachment and reveal a detailed picture of the molecular dynamics around the transition state of the F + H2 reaction. The latest high-resolution photoelectron detachment spectra [Kim et al. Science, 2015, 349, 510-513] confirm the high accuracy of our new potential energy surface for describing the resonance-enhanced reactivity of the neutral F + H2 reaction.

  20. The Properties and Origins of Resonant Patterns in the Energy Spectra of the Inner Electron Belt

    NASA Astrophysics Data System (ADS)

    Ukhorskiy, A. Y.; Sitnov, M. I.; Mitchell, D. G.; Takahashi, K.; Lanzerotti, L. J.

    2013-12-01

    The Radiation Belt Storm Probes Ion Composition Experiment (RBSPICE) on the Van Allen Probes mission provides electron and ion measurements from ~20 keV to ~10 MeV. High temporal and energy resolution electron measurements at RBSPICE show that energy spectra of the inner belt electrons exhibit regular resonance patterns which are more pronounced during intervals of increased geomagnetic activity. While these modulations were previously inferred from electron precipitation measurements on the low orbiting spacecraft, RBSPICE provides important insights into their properties at the equator where these patterns are formed. The modulations are observed over the entire inner belt and approximately follow 1/L energy dependence. This suggests that the modulation patterns are produced in the process of drift-resonant interaction of radiation belt electrons with large-scale fluctuations in the geomagnetic field. In this paper we describe properties of the resonant patterns and discuss their generation mechanisms.

  1. Molecular dynamics and semiclassical electronic spectra of naphthalene . Arn clusters (n <= 4)

    NASA Astrophysics Data System (ADS)

    Troxler, Thomas; Leutwyler, Samuel

    1993-09-01

    Molecular dynamics simulations were performed for van der Waals clusters naphthaleneṡArn, n=1 to 4. For all isomers and conformers of these clusters, dynamical quantities such as velocity autocorrelation functions, vibrational power spectra, and semiclassical electronic absorption spectra were calculated over a wide energy range, and averaged over a canonical distribution at temperatures in the range T=5 to 30 K. Electronic absorption spectra were calculated for the origin bands according to the semiclassical method [L. E. Fried and S. Mukamel, J. Chem. Phys. 96, 116 (1992)] and are compared with the corresponding experimental naphthaleneṡArn R2PI spectra [T. Troxler and S. Leutwyler, J. Chem. Phys. 95, 4010 (1991)]. The appearance of distinct absorption bands due to specific isomers for a given cluster size, as observed experimentally, is well reproduced by the simulations. Comparison of calculated electronic shifts for different isomers allows clear assignments in the experimental spectra. Increasing the simulation temperature to T=15-25 K is accompanied by band broadening and the appearance of sidebands towards the blue. Especially strong sidebands appear for naphṡAr2 and all clusters containing the Ar2 subunit, due to large-amplitude surface rotation/translation of the argon dimer on the naphthalene surface, in agreement with experiment. For clusters containing the n=3 and n=4 subunits the spectral broadening is smaller. For the n=4 (4+0)-isomer, the calculated band shape increases less than for the other n=4 isomers, mainly due to the motional narrowing effect of cluster fluxionality. Above 25 K, isomerization between different possible topological structures also occurs by side-crossing motion of one or several argon atoms.

  2. COLLISIONAL RELAXATION OF ELECTRONS IN A WARM PLASMA AND ACCELERATED NONTHERMAL ELECTRON SPECTRA IN SOLAR FLARES

    SciTech Connect

    Kontar, Eduard P.; Jeffrey, Natasha L. S.; Bian, N. H.; Emslie, A. Gordon

    2015-08-10

    Extending previous studies of nonthermal electron transport in solar flares, which include the effects of collisional energy diffusion and thermalization of fast electrons, we present an analytic method to infer more accurate estimates of the accelerated electron spectrum in solar flares from observations of the hard X-ray spectrum. Unlike for the standard cold-target model, the spatial characteristics of the flaring region, especially the necessity to consider a finite volume of hot plasma in the source, need to be taken into account in order to correctly obtain the injected electron spectrum from the source-integrated electron flux spectrum (a quantity straightforwardly obtained from hard X-ray observations). We show that the effect of electron thermalization can be significant enough to nullify the need to introduce an ad hoc low-energy cutoff to the injected electron spectrum in order to keep the injected power in non-thermal electrons at a reasonable value. Rather, the suppression of the inferred low-energy end of the injected spectrum compared to that deduced from a cold-target analysis allows the inference from hard X-ray observations of a more realistic energy in injected non-thermal electrons in solar flares.

  3. Retrieval of Electronic Spectra of Charge Carriers in Organic Field-Effect Transistors from Charge Modulation Reflectance Spectra Distorted by Optical Interference

    NASA Astrophysics Data System (ADS)

    Miyata, Kiyoshi; Ishino, Yuta; Watanabe, Kazuya; Miwa, Kazumoto; Uemura, Takafumi; Takeya, Jun; Matsumoto, Yoshiyasu

    2013-06-01

    Charge modulation (CM) spectroscopy is useful for detecting and characterizing the electronic structure of charge carriers accumulated in organic field-effect transistors (OFETs). However, CM spectra are distorted by optical interference due to multiple reflections in OFETs particularly when reflection configurations are used. In this study, we demonstrated a method for retrieving the spectra of complex refractive indices of carriers from the distorted CM spectra by using a 4×4 matrix algorithm with general transition matrices. We tested this method by applying it to the CM spectra of a rubrene single-crystal FET measured at several incident angles of light. In spite of the strong distortion of the CM spectra, we could retrieve the spectrum of the imaginary part of refractive indices, which is similar to that observed in the transmission configuration. This method extends the applicability of CM spectroscopy to OFETs with opaque electrodes, where transmission configurations cannot possibly be applied.

  4. Electronic and vibrational spectra of matrix isolated anthracene radical cations - Experimental and theoretical aspects

    NASA Technical Reports Server (NTRS)

    Szczepanski, Jan; Vala, Martin; Talbi, Dahbia; Parisel, Olivier; Ellinger, Yves

    1993-01-01

    The IR vibrational and visible/UV electronic absorption spectra of the anthracene cation, An(+), were studied experimentally, in argon matrices at 12 K, as well as theoretically, using ab initio calculations for the vibrational modes and enhanced semiempirical methods with configuration interaction for the electronic spectra. It was found that both approaches predicted well the observed photoelectron spectrum. The theoretical IR intensities showed some remarkable differences between neutral and ionized species (for example, the CH in-plane bending modes and CC in-plane stretching vibrations were predicted to increase by several orders of magnitude upon ionization). Likewise, estimated experimental IR intensities showed a significant increase in the cation band intensities over the neutrals. The implication of these findings for the hypothesis that polycyclic aromatic hydrocarbon cations are responsible for the unidentified IR emission bands from interstellar space is discussed.

  5. Vibronic and Vibrational Coherences in Two-Dimensional Electronic Spectra of Supramolecular J-Aggregates

    PubMed Central

    2013-01-01

    In J-aggregates of cyanine dyes, closely packed molecules form mesoscopic tubes with nanometer-diameter and micrometer-length. Their efficient energy transfer pathways make them suitable candidates for artificial light harvesting systems. This great potential calls for an in-depth spectroscopic analysis of the underlying energy deactivation network and coherence dynamics. We use two-dimensional electronic spectroscopy with sub-10 fs laser pulses in combination with two-dimensional decay-associated spectra analysis to describe the population flow within the aggregate. Based on the analysis of Fourier-transform amplitude maps, we distinguish between vibrational or vibronic coherence dynamics as the origin of pronounced oscillations in our two-dimensional electronic spectra. PMID:23461650

  6. F region electron density irregularity spectra near auroral acceleration and shear regions

    NASA Technical Reports Server (NTRS)

    Basu, S.; Basu, S.; Mackenzie, E.; Coley, W. R.; Hanson, W. B.; Lin, C. S.

    1984-01-01

    Two orbits of the Atmosphere Explorer D yielded data on F region electron irregularities in the high latitude ionosphere. Data were taken with a retarding potential analyzer, an ion drift meter, a low energy electron experiment and a photoelectron spectrometer. Auroral forms were simultaneously visually sighted by DMSP spacecraft. The irregularities were associated with auroral excitation and large structured flow regions. Steep spectra with one-dimensional spectral index values for wavelengths over 1 km were observed in the acceleration region. Large amplitude irregularities appeared in large structured flow regions and displayed shallow spectra, indicating the presence of large power spectral densities at scale lengths of about 100 m. It is suspected that large velocities or shears in the velocities in adjacent precipitation regions cause the F region density perturbations.

  7. DFT computation and experimental analysis of vibrational and electronic spectra of phenoxy acetic acid herbicides

    NASA Astrophysics Data System (ADS)

    Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

    2013-05-01

    An absolute vibrational analysis has been attempted on the basis of experimental FTIR and NIR-FT Raman spectra with calculated vibrational wavenumbers and intensities of phenoxy acetic acids. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers have been calculated with the help of B3LYP method with Dunning correlation consistent basis set aug-cc-pVTZ. The electronic structures of molecular fragments were described in terms of natural bond orbital analysis, which shows intermolecular Osbnd H⋯O and intramolecular Csbnd H⋯O hydrogen bonds. The electronic absorption spectra with different solvents have been investigated in combination with time-dependent density functional theory calculation. The pKa values of phenoxy acetic acids were compared.

  8. Sensitivity Analysis of X-ray Spectra from Scanning Electron Microscopes

    SciTech Connect

    Miller, Thomas Martin; Patton, Bruce W.; Weber, Charles F.; Bekar, Kursat B.

    2014-10-01

    The primary goal of this project is to evaluate x-ray spectra generated within a scanning electron microscope (SEM) to determine elemental composition of small samples. This will be accomplished by performing Monte Carlo simulations of the electron and photon interactions in the sample and in the x-ray detector. The elemental inventories will be determined by an inverse process that progressively reduces the difference between the measured and simulated x-ray spectra by iteratively adjusting composition and geometric variables in the computational model. The intended benefit of this work will be to develop a method to perform quantitative analysis on substandard samples (heterogeneous phases, rough surfaces, small sizes, etc.) without involving standard elemental samples or empirical matrix corrections (i.e., true standardless quantitative analysis).

  9. Theoretical analysis of electronic absorption spectra of vitamin B12 models

    NASA Astrophysics Data System (ADS)

    Andruniow, Tadeusz; Kozlowski, Pawel M.; Zgierski, Marek Z.

    2001-10-01

    Time-dependent density-functional theory (TD-DFT) is applied to analyze the electronic absorption spectra of vitamin B12. To accomplish this two model systems were considered: CN-[CoIII-corrin]-CN (dicyanocobinamide, DCC) and imidazole-[CoIII-corrin]-CN (cyanocobalamin, ImCC). For both models 30 lowest excited states were calculated together with transition dipole moments. When the results of TD-DFT calculations were directly compared with experiment it was found that the theoretical values systematically overestimate experimental data by approximately 0.5 eV. The uniform adjustment of the calculated transition energies allowed detailed analysis of electronic absorption spectra of vitamin B12 models. All absorption bands in spectral range 2.0-5.0 eV were readily assigned. In particular, TD-DFT calculations were able to explain the origin of the shift of the lowest absorption band caused by replacement of the-CN axial ligand by imidazole.

  10. Electronic Transition Spectra of Thiophenoxy and Phenoxy Radicals in Hollow Cathode Discharges

    NASA Astrophysics Data System (ADS)

    Araki, Mitsunori; Wako, Hiromichi; Niwayama, Kei; Tsukiyama, Koichi

    2014-06-01

    Diffuse interstellar bands (DIBs) still remain the longest standing unsolved problem in spectroscopy and astrochemistry, although several hundreds of DIBs have been already detected. It is expected that identifications of DIBs can give us crucial information for extraterrestrial organic molecule. One of the best approaches to identify carrier molecules of DIBs is a measurement of DIB candidate molecule produced in the laboratory to compare their absorption spectra with astronomically observed DIB spectra. Radical in a gas phase is a potential DIB candidate molecule. The electronic transitions of polyaromatic hydrocarbon radicals result in optical absorption. However, because radicals are unstable, their electronic transitions are difficult to observe using a laboratory spectrometer system. To solve this difficulty, we have developed a glow-discharge cell using a hollow cathode in which radicals can be effectively produced as a high-density plasma. The radicals produced were measured by using the cavity ringdown (CRD) spectrometer and the discharge emission spectrometer. The CRD spectrometer, which consists of a tunable pulse laser system, an optical cavity and a discharge device, is an apparatus to observe an high-resolution optical absorption spectrum. The electronic transition of the thiophenoxy radical C6H5OS was observed in the discharge emission of thiophenol C6H5OH. The electronic transition frequency of the thiophenoxy radical was measured. A optical discharge emission was examined by using a HORIBA Jobin Yvon iHR320 monochromator. We detected the phenoxy radical C6H5O in the discharge of phenol C6H5OH. The band observed at 6107 Å in the discharge was assigned to the electronic transition of the phenoxy radical on the basis of the sample gas dependences and the reported low resolution spectrum. The electronic transition frequency of the phenoxy radical was measured. Comparison studies of the thiophenoxy and phenoxy radicals were made with known DIB spectra

  11. Tailoring the nature and strength of electron-phonon interactions in the SrTiO3(001) 2D electron liquid.

    PubMed

    Wang, Z; McKeown Walker, S; Tamai, A; Wang, Y; Ristic, Z; Bruno, F Y; de la Torre, A; Riccò, S; Plumb, N C; Shi, M; Hlawenka, P; Sánchez-Barriga, J; Varykhalov, A; Kim, T K; Hoesch, M; King, P D C; Meevasana, W; Diebold, U; Mesot, J; Moritz, B; Devereaux, T P; Radovic, M; Baumberger, F

    2016-08-01

    Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at the SrTiO3(001) surface to reveal a remarkably complex evolution of electron-phonon coupling with the tunable carrier density of this system. At low density, where superconductivity is found in the analogous 2DEL at the LaAlO3/SrTiO3 interface, our angle-resolved photoemission data show replica bands separated by 100 meV from the main bands. This is a hallmark of a coherent polaronic liquid and implies long-range coupling to a single longitudinal optical phonon branch. In the overdoped regime the preferential coupling to this branch decreases and the 2DEL undergoes a crossover to a more conventional metallic state with weaker short-range electron-phonon interaction. These results place constraints on the theoretical description of superconductivity and allow a unified understanding of the transport properties in SrTiO3-based 2DELs. PMID:27064529

  12. Tailoring the nature and strength of electron-phonon interactions in the SrTiO3(001) 2D electron liquid.

    PubMed

    Wang, Z; McKeown Walker, S; Tamai, A; Wang, Y; Ristic, Z; Bruno, F Y; de la Torre, A; Riccò, S; Plumb, N C; Shi, M; Hlawenka, P; Sánchez-Barriga, J; Varykhalov, A; Kim, T K; Hoesch, M; King, P D C; Meevasana, W; Diebold, U; Mesot, J; Moritz, B; Devereaux, T P; Radovic, M; Baumberger, F

    2016-08-01

    Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at the SrTiO3(001) surface to reveal a remarkably complex evolution of electron-phonon coupling with the tunable carrier density of this system. At low density, where superconductivity is found in the analogous 2DEL at the LaAlO3/SrTiO3 interface, our angle-resolved photoemission data show replica bands separated by 100 meV from the main bands. This is a hallmark of a coherent polaronic liquid and implies long-range coupling to a single longitudinal optical phonon branch. In the overdoped regime the preferential coupling to this branch decreases and the 2DEL undergoes a crossover to a more conventional metallic state with weaker short-range electron-phonon interaction. These results place constraints on the theoretical description of superconductivity and allow a unified understanding of the transport properties in SrTiO3-based 2DELs.

  13. Tailoring the nature and strength of electron-phonon interactions in the SrTiO3(001) 2D electron liquid

    NASA Astrophysics Data System (ADS)

    Wang, Z.; McKeown Walker, S.; Tamai, A.; Wang, Y.; Ristic, Z.; Bruno, F. Y.; de la Torre, A.; Riccò, S.; Plumb, N. C.; Shi, M.; Hlawenka, P.; Sánchez-Barriga, J.; Varykhalov, A.; Kim, T. K.; Hoesch, M.; King, P. D. C.; Meevasana, W.; Diebold, U.; Mesot, J.; Moritz, B.; Devereaux, T. P.; Radovic, M.; Baumberger, F.

    2016-08-01

    Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at the SrTiO3(001) surface to reveal a remarkably complex evolution of electron-phonon coupling with the tunable carrier density of this system. At low density, where superconductivity is found in the analogous 2DEL at the LaAlO3/SrTiO3 interface, our angle-resolved photoemission data show replica bands separated by 100 meV from the main bands. This is a hallmark of a coherent polaronic liquid and implies long-range coupling to a single longitudinal optical phonon branch. In the overdoped regime the preferential coupling to this branch decreases and the 2DEL undergoes a crossover to a more conventional metallic state with weaker short-range electron-phonon interaction. These results place constraints on the theoretical description of superconductivity and allow a unified understanding of the transport properties in SrTiO3-based 2DELs.

  14. Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Endo, Kazunaka

    2016-02-01

    In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.

  15. N2 positive and N2/+/ band systems and the energy spectra of auroral electrons.

    NASA Technical Reports Server (NTRS)

    Shemansky, D. E.; Donahue, T. M.; Zipf, E. C., Jr.

    1972-01-01

    Use of the relative emission rates of the auroral N2 positive and N2(+) band systems to limit the permissible range of differential electron fluxes in auroras, due to remarkable differences in electron excitation functions for the two kinds of systems. Use of recently measured electron cross sections and many observational data from ground based and rocket studies shows that the results are consistent with spectra equivalent to a power law E to the minus 1.4 power for primaries and secondaries combined. The unified primary spectra of Rees (1969) and secondary spectra of Rees et al. (1969) fail seriously to predict the optical ratios. It is shown that Rees' primary spectrum is deficient in slow primaries, owing to the use of defective Monte Carlo results of Maeda (1965). Doubt is thereby cast on the validity of experimental results for the differential spectrum below 50 eV reported by Feldman et al. (1971) because of the rapid decrease in flux with energy shown by those measurements.

  16. t-SURFF: fully differential two-electron photo-emission spectra

    NASA Astrophysics Data System (ADS)

    Scrinzi, Armin

    2012-08-01

    The time-dependent surface flux (t-SURFF) method is extended to single and double ionization of two-electron systems. Fully differential double emission spectra by strong pulses at extreme UV and infrared wavelengths are calculated using simulation volumes that only accommodate the effective range of the atomic binding potential and the quiver radius of free electrons in the external field. For a model system, we found a pronounced dependence of shake-up and non-sequential double ionization on the phase and duration of the laser pulse. The extension to fully three-dimensional calculations is discussed.

  17. Electronic absorption spectra of linear and cyclic Cn+ n=7-9 in a neon matrix

    NASA Astrophysics Data System (ADS)

    Fulara, Jan; Shnitko, Ivan; Batalov, Anton; Maier, John P.

    2005-07-01

    The Cn+n=7-9 cations were produced by electron-impact ionization of perchloronaphthalene, mass selected, and their electronic absorption spectra in 6K neon matrices recorded. The linear and cyclic isomers of C7+ and C8+ are detected. Three systems of linear C7+ are observed with origin bands near 770, 332, and 309nm. The cyclic C7+ shows two transitions near 676 and 448nm. One system of linear C9+ is observed commencing at 371nm. Linear C8+ shows five dipole-allowed electronic transitions from the X˜Πg2 ground state, and the strongest ones have the origin bands at 890.8 and 308.1nm. Five electronic transitions of cyclic C8+ are also discernible.

  18. Self-Consistent Synchrotron Spectra from Trans-Relativistic Electron Acceleration

    NASA Astrophysics Data System (ADS)

    Becker, Peter A.

    2015-01-01

    Most existing analytical models describing the second-order Fermi acceleration of relativistic electrons due to collisions with MHD waves assume that the injected seed particles are already highly relativistic, despite the fact that the most prevalent source of particles is usually the non-relativistic thermal background gas. This presents a problem because the momentum dependence of the momentum diffusion coefficient describing the interaction between the electrons and the MHD waves is qualitatively different in the non-relativistic and highly relativistic limits. The lack of an analytical model has forced workers to rely on numerical simulations to obtain particle spectra describing the trans-relativistic case. In this work, we present the first analytical solution to the global, trans-relativistic problem of electron acceleration, obtained by using a hybrid form for the momentum diffusion coefficient, given by the sum of the two asymptotic forms. We refer to this process as "quasi hard-sphere scattering." The model also incorporates the appropriate momentum dependence for the particle escape timescale, and the effect of synchrotron and inverse-Compton losses, which are critical for establishing the location of the high-energy cutoff in the particle spectrum. Since synchrotron and inverse-Compton losses are included in the transport equation, the resulting radiation spectra are computed self-consistently. The results can be used to model the acceleration of radiating electrons in AGN and solar environments, applications of both types are discussed.

  19. Electronic spectra and DFT calculations of some pyrimido[1,2-a]benzimidazole derivatives

    NASA Astrophysics Data System (ADS)

    Elshakre, Mohamed E.; Moustafa, H.; Hassaneen, Huwaida. M. E.; Moussa, Abdelrahim. Z.

    2015-06-01

    Ground state properties of 2,4-diphenyl-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine, compound 1, and its derivatives are investigated experimentally and theoretically in Dioxane and DMF. The calculations show that all the studied compounds (1-7) are non-planar, resulting in a significant impact on the electronic and structural properties. The ground state properties of compounds 1-7 at B3LYP/6-311G (d, p) show that compound 5 has the lowest EHOMO, ELUMO, and ΔE indicating highest reactivity. Compound 7 is found to have the highest polarity. The observed UV spectra in Dioxane and DMF of compounds 1-4 show 2 bands, while compounds 5-7 show 4 bands in both solvents. Band maxima (λmax) and intensities of the spectra are found to have solvent dependence reflected as blue and red shifts. The theoretical spectra computed at TD-B3LYP/6-311G (d, p) in gas phase, Dioxane and DMF indicate a good agreement with the observed spectra.

  20. Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.

    PubMed

    Zheng, Lianjun; Polizzi, Nicholas F; Dave, Adarsh R; Migliore, Agostino; Beratan, David N

    2016-03-24

    The effectiveness of solar energy capture and conversion materials derives from their ability to absorb light and to transform the excitation energy into energy stored in free carriers or chemical bonds. The Thomas-Reiche-Kuhn (TRK) sum rule mandates that the integrated (electronic) oscillator strength of an absorber equals the total number of electrons in the structure. Typical molecular chromophores place only about 1% of their oscillator strength in the UV-vis window, so individual chromophores operate at about 1% of their theoretical limit. We explore the distribution of oscillator strength as a function of excitation energy to understand this circumstance. To this aim, we use familiar independent-electron model Hamiltonians as well as first-principles electronic structure methods. While model Hamiltonians capture the qualitative electronic spectra associated with π electron chromophores, these Hamiltonians mistakenly focus the oscillator strength in the fewest low-energy transitions. Advanced electronic structure methods, in contrast, spread the oscillator strength over a very wide excitation energy range, including transitions to Rydberg and continuum states, consistent with experiment. Our analysis rationalizes the low oscillator strength in the UV-vis spectral region in molecules, a step toward the goal of oscillator strength manipulation and focusing.

  1. Simulating signatures of two-dimensional electronic spectra of the Fenna-Matthews-Olson complex: By using a numerical path integral.

    PubMed

    Liang, Xian-Ting

    2014-07-28

    A framework for simulating electronic spectra from photon-echo experiments is constructed by using a numerical path integral technique. This method is non-Markovian and nonperturbative and, more importantly, is not limited by a fixed form of the spectral density functions of the environment. Next, a two-dimensional (2D) third-order electronic spectrum of a dimer system is simulated. The spectrum is in agreement with the experimental and theoretical results previously reported [for example, M. Khalil, N. Demirdöven, and A. Tokmakoff, Phys. Rev. Lett. 90, 047401 (2003)]. Finally, a 2D third-order electronic spectrum of the Fenna-Matthews-Olson (FMO) complex is simulated by using the Debye, Ohmic, and Adolphs and Renger spectral density functions. It is shown that this method can clearly produce the spectral signatures of the FMO complex by using only the Adolphs and Renger spectral density function. Plots of the evolution of the diagonal and cross-peaks show that they are oscillating with the population time. PMID:25084890

  2. Simulating signatures of two-dimensional electronic spectra of the Fenna-Matthews-Olson complex: By using a numerical path integral

    SciTech Connect

    Liang, Xian-Ting

    2014-07-28

    A framework for simulating electronic spectra from photon-echo experiments is constructed by using a numerical path integral technique. This method is non-Markovian and nonperturbative and, more importantly, is not limited by a fixed form of the spectral density functions of the environment. Next, a two-dimensional (2D) third-order electronic spectrum of a dimer system is simulated. The spectrum is in agreement with the experimental and theoretical results previously reported [for example, M. Khalil, N. Demirdöven, and A. Tokmakoff, Phys. Rev. Lett. 90, 047401 (2003)]. Finally, a 2D third-order electronic spectrum of the Fenna-Matthews-Olson (FMO) complex is simulated by using the Debye, Ohmic, and Adolphs and Renger spectral density functions. It is shown that this method can clearly produce the spectral signatures of the FMO complex by using only the Adolphs and Renger spectral density function. Plots of the evolution of the diagonal and cross-peaks show that they are oscillating with the population time.

  3. Ab Initio Infrared Spectra and Electronic Response Calculations for the Insulating Phases of VO2

    NASA Astrophysics Data System (ADS)

    Hendriks, Christopher; Huffman, Tyler; Walter, Eric; Qazilbash, Mumtaz; Krakauer, Henry

    Previous studies have shown that, under doping or tensile strain and upon heating, the well-known vanadium dioxide (VO2) transition from an insulating monoclinic (M1) to a metallic rutile (R) phase progresses through a triclinic symmetry (T) phase and a magnetic monoclinic phase (M2), both of which are insulating. Structurally, this progression from M1 to R through T and M2 can be characterized by the progressive breaking of the V dimers. Investigation of the effect of these structural changes on the insulating phases of VO2 may help resolve questions surrounding the long-debated issue of the respective roles of electronic correlation and Peierls mechanisms in driving the MIT. We investigated electronic and vibrational properties of the insulating phases of VO2 in the framework of DFT+U. We will present ab initio calculations of infrared spectra and optical electronic responses for the insulating phases and compare these to available experimental measurements. Supported by ONR.

  4. Modeling of electron energy spectra and mobilities in semi-metallic Hg{sub 1−x}Cd{sub x}Te quantum wells

    SciTech Connect

    Melezhik, E. O. Gumenjuk-Sichevska, J. V.; Sizov, F. F.

    2015-11-21

    Electron mobility, energy spectra, and intrinsic carrier concentrations in the n-type Hg{sub 0.32}Cd{sub 0.68}Te/Hg{sub 1−x}Cd{sub x}Te/Hg{sub 0.32}Cd{sub 0.68}Te quantum well (QW) in semi-metallic state are numerically modeled. Energy spectra and wave functions were calculated in the framework of the 8-band k-p Hamiltonian. In our model, electron scattering on longitudinal optical phonons, charged impurities, and holes has been taken into account, and the mobility has been calculated by an iterative solution of the Boltzmann transport equation. Our results show that the increase of the electron concentration in the well enhances the screening of the 2D electron gas, decreases the hole concentration, and can ultimately lead to a high electron mobility at liquid nitrogen temperatures. The increase of the electron concentration in the QW could be achieved in situ by delta-doping of barriers or by applying the top-gate potential. Our modeling has shown that for low molar composition x the concentration of holes in the well is high in a wide range of electron concentrations; in this case, the purity of samples does not significantly influence the electron mobility. These results are important in the context of establishing optimal parameters for the fabrication of high-mobility Hg{sub 1−x}Cd{sub x}Te quantum wells able to operate at liquid nitrogen temperature and thus suitable for applications in terahertz detectors.

  5. Experimental and DFT studies on the vibrational and electronic spectra of 9-anthracenemethanol

    NASA Astrophysics Data System (ADS)

    Kou, Shanshan; Zhou, Hu; Tang, Guodong; Li, Rongqing; Zhang, Yu; Zhao, Jianying; Wei, Changmei

    2012-10-01

    Vibrational spectral measurements were made for 9-anthracenemethanol. Optimized geometrical structure and harmonic vibration frequencies were computed based on ab initio and density functional theory B3LYP methods using 6-311G∗∗ and LANL2DZ basis sets. The equilibrium geometries got from all of the methods and basis were compared with X-ray diffraction results. The IR and UV-vis spectra of the title compound were computed using all of the methods and choose the most appropriate way to discuss. And the absorption spectra were calculated both in gas phase and in CH3CH2OH and CH3CN solution. The calculated results matched well with the experimental values. On the basis, the first excited state electronic transition energy has been calculated using time-dependent density functional theory.

  6. Simulating electron spin resonance spectra of nitroxide spin labels from molecular dynamics and stochastic trajectories

    PubMed Central

    Sezer, Deniz; Freed, Jack H.; Roux, Benoît

    2008-01-01

    Simulating electron spin resonance spectra of nitroxide spin labels from motional models is necessary for the quantitative analysis of experimental spectra. We present a framework for modeling the spin label dynamics by using trajectories such as those from molecular dynamics (MD) simulations combined with stochastic treatment of the global protein tumbling. This is achieved in the time domain after two efficient numerical integrators are developed: One for the quantal dynamics of the spins and the other for the classical rotational diffusion. For the quantal dynamics, we propagate the relevant part of the spin density matrix in Hilbert space. For the diffusional tumbling, we work with quaternions, which enables the treatment of anisotropic diffusion in a potential expanded as a sum of spherical harmonics. Time-averaging arguments are invoked to bridge the gap between the smaller time step of the MD trajectories and the larger time steps appropriate for the rotational diffusion and∕or quantal spin dynamics. PMID:18447510

  7. Electron-positron pairs, Compton reflection, and the X-ray spectra of active galactic nuclei

    NASA Technical Reports Server (NTRS)

    Zdziarski, Andrzej A.; Ghisellini, Gabriele; George, Ian M.; Fabian, A. C.; Svensson, Roland; Done, Chris

    1990-01-01

    It is shown here that reprocessing of radiation fron nonthermal pair cascades by cold material in the central parts of active galactic nuclei (AGN) gives rise to X-ray and gamma-ray spectra that satisfy current observational constraints. An average 1-30 keV X-ray spectral index alpha(x) of about 0.7 in the compact range 30-300 is obtained for a wide range of Lorentz factors of the injected electrons. The gamma-ray spectra are steep, with alpha(gamma) about two, and satisfy the observational constraints. Radiation from pair cascades exhibits steep power law decreases in soft X-rays similar to those observed in AGN. The overall picture is consistent with AGN having an accretion disk which intercepts and reprocesses a substantial fraction of the nonthermal continuum incident upon it from above and below.

  8. Temperature dependence of Q-band electron paramagnetic resonance spectra of nitrosyl heme proteins.

    PubMed Central

    Flores, M; Wajnberg, E; Bemski, G

    1997-01-01

    The Q-band (35 GHz) electron paramagnetic resonance (EPR) spectra of nitrosyl hemoglobin (HbNO) and nitrosyl myoglobin (MbNO) were studied as a function of temperature between 19 K and 200 K. The spectra of both heme proteins show two classes of variations as a function of temperature. The first one has previously been associated with the existence of two paramagnetic species, one with rhombic and the other with axial symmetry. The second one manifests itself in changes in the g-factors and linewidths of each species. These changes are correlated with the conformational substates model and associate the variations of g-values with changes in the angle of the N(his)-Fe-N(NO) bond in the rhombic species and with changes in the distance between Fe and N of the proximal (F8) histidine in the axial species. PMID:9414233

  9. Magnetic phases in lunar material and their electron magnetic resonance spectra - Apollo 14.

    NASA Technical Reports Server (NTRS)

    Weeks, R. A.

    1972-01-01

    Electron magnetic resonance spectra of soil samples 14163,68, 14148,31, 14149,47, 14156,31, and 14003,60, and of fragmental rocks 14301,66, 14303,42, 14310,68, 14311,36, 14318,36, and 14321,166 have been recorded at 9 and 35 GHz at 300 K and at 9 GHz at 130 K. One spectral component, the characteristic ferromagnetic resonance, of all the soil samples is 50 to 1000 times more intense than any other component in the soils or in the spectra of the rocks. The intensity of this component in Apollo 11, Apollo 12, and Apollo 14 soils varies only within one order of magnitude. It varies with depth below lunar surface but is not correlated with depth. The intensity does not have any correlation with the fraction of glassy particles nor with the fraction of anorthositic particles.

  10. Detection of nanoscale electron spin resonance spectra demonstrated using nitrogen-vacancy centre probes in diamond

    PubMed Central

    Hall, L. T.; Kehayias, P.; Simpson, D. A.; Jarmola, A.; Stacey, A.; Budker, D.; Hollenberg, L. C. L.

    2016-01-01

    Electron spin resonance (ESR) describes a suite of techniques for characterizing electronic systems with applications in physics, chemistry, and biology. However, the requirement for large electron spin ensembles in conventional ESR techniques limits their spatial resolution. Here we present a method for measuring ESR spectra of nanoscale electronic environments by measuring the longitudinal relaxation time of a single-spin probe as it is systematically tuned into resonance with the target electronic system. As a proof of concept, we extracted the spectral distribution for the P1 electronic spin bath in diamond by using an ensemble of nitrogen-vacancy centres, and demonstrated excellent agreement with theoretical expectations. As the response of each nitrogen-vacancy spin in this experiment is dominated by a single P1 spin at a mean distance of 2.7 nm, the application of this technique to the single nitrogen-vacancy case will enable nanoscale ESR spectroscopy of atomic and molecular spin systems. PMID:26728001

  11. Twin-peaks absorption spectra of excess electron in ionic liquids

    NASA Astrophysics Data System (ADS)

    Musat, Raluca M.; Kondoh, Takafumi; Yoshida, Yoichi; Takahashi, Kenji

    2014-07-01

    The solvated electron in room temperature ionic liquids (RTILs) has been the subject of several investigations and several reports exist on its nature and absorption spectrum. These studies concluded that the solvated electron exhibits an absorption spectrum peaking in the 1000-1400 nm region; a second absorption band peaking in the UV region has been assigned to the hole or dication radicals simultaneously formed in the system. Here we report on the fate of the excess electron in the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, P14+/NTf2- using nanosecond pulse radiolysis. Scavenging experiments allowed us to record and disentangle the complex spectrum measured in P14+/NTf2-. We identified a bi-component absorption spectrum, due to the solvated electron, the absorption maxima located at 1080 nm and around 300 nm, as predicted by previous ab-initio molecular dynamics simulations for the dry excess electron. We also measured the spectra using different ionic liquids and confirmed the same feature of two absorption peaks. The present results have important implications for the characterization of solvated electrons in ionic liquids and better understanding of their structure and reactivity.

  12. Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold.

    PubMed

    Solomon, Gemma C; Gagliardi, Alessio; Pecchia, Alessandro; Frauenheim, Thomas; Di Carlo, Aldo; Reimers, Jeffrey R; Hush, Noel S

    2006-03-01

    We present results for a simulated inelastic electron-tunneling spectra (IETS) from calculations using the "gDFTB" code. The geometric and electronic structure is obtained from calculations using a local-basis density-functional scheme, and a nonequilibrium Green's function formalism is employed to deal with the transport aspects of the problem. The calculated spectrum of octanedithiol on gold(111) shows good agreement with experimental results and suggests further details in the assignment of such spectra. We show that some low-energy peaks, unassigned in the experimental spectrum, occur in a region where a number of molecular modes are predicted to be active, suggesting that these modes are the cause of the peaks rather than a matrix signal, as previously postulated. The simulations also reveal the qualitative nature of the processes dominating IETS. It is highly sensitive only to the vibrational motions that occur in the regions of the molecule where there is electron density in the low-voltage conduction channel. This result is illustrated with an examination of the predicted variation of IETS with binding site and alkane chain length.

  13. Effects of Pauli, Rashba and Dresselhaus spin-orbit interactions on electronic states in 2D circular hydrogenic anti-dot

    NASA Astrophysics Data System (ADS)

    Abuali, Z.; Golshan, M. M.; Davatolhagh, S.

    2016-09-01

    The present work is concerned with a report on the effects of Pauli, Rashba and Dresselhaus spin-orbit interactions (SOI) on the energy levels of a 2D circular hydrogenic quantum anti-dot(QAD). To pursue this aim, we first present a brief review on the analytical solutions to the Schrödinger equation of electronic states in a quantum anti-dot when a hydrogenic donor is placed at the center, revealing the degeneracies involved in the ground, first and second excited states. We then proceed by adding the aforementioned spin-orbit interactions to the Hamiltonian and treat them as perturbation, thereby, calculating the energy shifts to the first three states. As we show, the Rashba spin-orbit interaction gives rise to a shift in the energies of the ground and second excited states, while it partially lifts the degeneracy of the first excited state. Our calculations also indicate that the Dresselhaus effect, while keeping the degeneracy of the ground and second excited states intact, removes the degeneracy of the first excited state in the opposite sense. The Pauli spin-orbit interaction, on the other hand, is diagonal in the appropriate bases, and thus its effect is readily calculated. The results show that degeneracy of ℓ = 0 (prevailing in the ground and second excited state) remains but the degeneracy of ℓ = 1 (prevailing in the first excited state) is again partially lifted. Moreover, we present the energy corrections due to the three spin-orbit interactions as functions of anti-dot's radius, Rashba and Dresselhaus strengths discussing how they affect the corresponding states. The material presented in the article conceives the possibility of generating spin currents in the hydrogenic circular anti-dots.

  14. General properties of the radiation spectra from relativistic electrons moving in Langmuir turbulence

    SciTech Connect

    Teraki, Yuto; Takahara, Fumio

    2014-05-20

    Using a numerical method, we examine the radiation spectra from relativistic electrons moving in Langmuir turbulence, which are expected to exist in high energy astrophysical objects. The spectral shape is characterized by the spatial scale λ, field strength σ, and frequency of the Langmuir waves, and in terms of frequency they are represented by ω{sub 0} = 2πc/λ, ω{sub st} = eσ/mc, and ω{sub p}, respectively. We normalize ω{sub st} and ω {sub p} by ω{sub 0} as a ≡ ω{sub st}/ω{sub 0} and b ≡ ω{sub p}/ω{sub 0}, and examine the spectral shape in the a–b plane. An earlier study based on the diffusive radiation in Langmuir turbulence (DRL) theory by Fleishman and Toptygin showed that the typical frequency is γ{sup 2}ω{sub p} and that the low frequency spectrum behaves as F {sub ω}∝ω{sup 1} for b > 1 irrespective of a. Here, we adopt the first principle numerical approach to obtain the radiation spectra in more detail. We generate Langmuir turbulence by superposing Fourier modes, injecting monoenergetic electrons, solving the equation of motion, and calculating the radiation spectra using a Lienard-Wiechert potential. We find different features from the DRL theory for a > b > 1. The peak frequency turns out to be γ{sup 2}ω{sub st}, which is higher than the γ{sup 2}ω{sub p} predicted by the DRL theory, and the spectral index of the low frequency region is not 1 but 1/3. This is because the typical deflection angle of electrons is larger than the angle of the beaming cone ∼1/γ. We call the radiation for this case 'wiggler radiation in Langmuir turbulence'.

  15. The beta-SiC(100) surface studied by low energy electron diffraction, Auger electron spectroscopy, and electron energy loss spectra

    NASA Technical Reports Server (NTRS)

    Dayan, M.

    1986-01-01

    The beta-SiC(100) surface has been studied by low energy electron diffraction, Auger electron spectroscopy, high resolution electron energy loss spectra (HREELS), and core level excitation EELS. Two new Si-terminated phases have been discovered, one with (3 x 2) symmetry, and the other with (2 x 1) symmetry. Models are presented to describe these phases. New results, for the C-rich surface, are presented and discussed. In addition, core level excitation EELS results are given and compared with theory.

  16. Electronic Spectra of TRIS(2,2'-BIPYRIDINE)-METAL Complex Ions in Gas Phase

    NASA Astrophysics Data System (ADS)

    Xu, Shuang; Smith, James E. T.; Weber, J. Mathias

    2016-06-01

    Tris(bpy)-metal complexes (bpy = 2,2'-bipyridine) and their derivatives are important systems in metal-organic chemistry. While tris(bpy)-ruthenium, Ru(bpy)32+, has been extensively studied, less attention has been paid to analogous complexes involving first row transition metals. Here we report the electronic spectra of a series of dicationic tris(bpy) chelates with different transition metals, measured by photodisscociation spectroscopy of cryogenically prepared ions. We focus our attention on the π-π* transitions in the UV region of the spectrum.

  17. Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods

    NASA Astrophysics Data System (ADS)

    Doltsinis, Nikos L.; Sprik, Michiel

    2000-11-01

    The time-dependent density functional response theory method for the computation of electronic excitation spectra has been implemented in a plane-wave basis set/pseudo-potential formalism. We compare our test results for N2 and H2CO to literature atomic basis set calculations and find good agreement. We also discuss some of the technical complications specific to the use of plane-wave basis sets. As an application, the thermally broadened photoabsorption spectrum of formamide at room temperature is computed by averaging over a number of vibrational configurations sampled from an ab initio molecular dynamics run and compared to experiment.

  18. Improved methods of measurement and analysis of conversion electron and beta-particle spectra

    PubMed

    Dragoun; Spalek; Rysavy; Kovalik; Yakushev; Brabec; Frana; Venos

    2000-03-01

    A general statistical test of the stability of measurement conditions was demonstrated on the beta-spectra of 241Pu cumulated during four years. The alpha- and gamma-ray spectroscopy indicated stability of the 241Pu source. Monte Carlo modelling of individual collision events clarified the role of electron scattering and energy losses within a radioactive source down to energies of several hundreds of eV. The impact ionization by beta-particles of carbon and oxygen atoms in a surface contamination layer on the 241Pu and 63Ni sources was observed. PMID:10724379

  19. Electronic and vibrational spectra and thermodynamic functions of 3- and 4-methoxy benzonitriles

    NASA Astrophysics Data System (ADS)

    Goel, R. K.; Agarwal, M. L.

    The i.r. absorption spectra of 3- and 4- methoxy benzonitriles have been recorded on a Perkin—Elmer 521 spectrophotometer, while the Raman spectrum of 4-methoxybenzonitrile was recorded on CODERG Raman spectrometer T800 triple monochromator. The near ultraviolet absorption spectra of both the molecules in vapour phase have been recorded on Medium Quartz Hilger spectrograph and that of 4-methoxybenzonitrile on DK-2A ratio recording spectrophotometer also. The assignment of fundamental frequencies to various modes of vibration have been proposed and on the basis of free internal rotation and assigned vibrational frequencies, the thermodynamic functions of the molecules have been computed on a VAX-11/780 computer. The analysis of the electronic spectra has been given in terms of fundamentals, their combinations and overtones. 4-Methoxy benzonitrile has exhibited two band systems corresponding to 1A1 g- 1B2 u(2600 Å) and 1A1 g- 1B1 u(2100 Å) system of benzene, while 3-methoxybenzonitrile exhibited only the former system. The red shift of 0,0 bands has been discussed.

  20. Measurement of Separate Cosmic-Ray Electron and Positron Spectra with the Fermi Large Area Telescope

    NASA Technical Reports Server (NTRS)

    Ferrara, E. C.; Harding, A. K.; McEnery, J. E.; Moiseev, A. A.; Ackemann, M.

    2012-01-01

    We measured separate cosmic-ray electron and positron spectra with the Fermi Large Area Telescope. Because the instrument does not have an onboard magnet, we distinguish the two species by exploiting Earth's shadow, which, is offset in opposite directions for opposite charges due to Earth's magnetic field. We estimate and subtract the cosmic-ray proton background using two different methods that produce consistent results. We report the electron-only spectrum, the positron-only spectrum, and the positron fraction between 20 and 200 Ge V. We confirm that the fraction rises with energy in the 20-100 Ge V range. The three new spectral points between 100 and 200 GeV are consistent with a fraction that is continuing to rise with energy.

  1. Measurement of Separate Cosmic-Ray Electron and Positron Spectra with the Fermi Large Area Telescope

    NASA Technical Reports Server (NTRS)

    Ackermann, M.; Ajello, M.; Allafort, A.; Baldini, L.; Barbiellini, G.; Bastieri, D.; Bechtol, K.; Bellazzini, R.; Berenji, B.; Blandford, R. D.; Bloom, E. D.; Bonamente, E.; Brogland, A. W.; Bouvier, A.; Bregeon, J.; Brigida, M.; Bruel, P.; Buehler, R.; Buson, S.; Caliandro, G. A.; Cameron, R. A.; Caraveo, P. A.; Ferrara, E. C.; Harding, A. K.; McEnery, J. E.

    2011-01-01

    We measured separate cosmic-ray electron and positron spectra with the Fermi Large Area Telescope. Because the instrument does not have an onboard magnet, we distinguish the two species by exploiting the Earth's shadow, which is offset in opposite directions for opposite charges due to the Earth's magnetic field. We estimate and subtract the cosmic-ray proton background using two different methods that produce consistent results. We report the electron-only spectrum, the positron-only spectrum, and the positron fraction between 20 GeV and 200 GeV, We confirm that the fraction rises with energy in the 20-100 GeV range and determine for the first time that it continues to rise between 100 and 200 GeV,

  2. Composition and spectra of primary cosmic-ray electrons and nuclei above 10 GeV

    NASA Technical Reports Server (NTRS)

    Meyer, P.

    1975-01-01

    Recent experiments have extended the knowledge of the flux and energy spectra of individual cosmic-ray components to much higher energies than had previously been accessible. Both electron and nuclear components show a behavior at high energy which is unexpected, and which carries information regarding the sources and the propagation of particles between sources and observer. Electromagnetic interactions which are suffered by the electrons in interstellar space should steepen their spectrum, a steepening that would reveal the average lifetime a cosmic-ray particle spends in the galaxy. Measurements up to 1000 GeV show no such steepening. It was discovered that the composition of the nuclear species which is now measured up to 100 GeV/nucleon changes with energy. This change indicates traversal of less interstellar matter by the high energy particles than by those of lower energy.-

  3. Measurement of separate cosmic-ray electron and positron spectra with the fermi large area telescope.

    PubMed

    Ackermann, M; Ajello, M; Allafort, A; Atwood, W B; Baldini, L; Barbiellini, G; Bastieri, D; Bechtol, K; Bellazzini, R; Berenji, B; Blandford, R D; Bloom, E D; Bonamente, E; Borgland, A W; Bouvier, A; Bregeon, J; Brigida, M; Bruel, P; Buehler, R; Buson, S; Caliandro, G A; Cameron, R A; Caraveo, P A; Casandjian, J M; Cecchi, C; Charles, E; Chekhtman, A; Cheung, C C; Chiang, J; Ciprini, S; Claus, R; Cohen-Tanugi, J; Conrad, J; Cutini, S; de Angelis, A; de Palma, F; Dermer, C D; Digel, S W; do Couto E Silva, E; Drell, P S; Drlica-Wagner, A; Favuzzi, C; Fegan, S J; Ferrara, E C; Focke, W B; Fortin, P; Fukazawa, Y; Funk, S; Fusco, P; Gargano, F; Gasparrini, D; Germani, S; Giglietto, N; Giommi, P; Giordano, F; Giroletti, M; Glanzman, T; Godfrey, G; Grenier, I A; Grove, J E; Guiriec, S; Gustafsson, M; Hadasch, D; Harding, A K; Hayashida, M; Hughes, R E; Jóhannesson, G; Johnson, A S; Kamae, T; Katagiri, H; Kataoka, J; Knödlseder, J; Kuss, M; Lande, J; Latronico, L; Lemoine-Goumard, M; Llena Garde, M; Longo, F; Loparco, F; Lovellette, M N; Lubrano, P; Madejski, G M; Mazziotta, M N; McEnery, J E; Michelson, P F; Mitthumsiri, W; Mizuno, T; Moiseev, A A; Monte, C; Monzani, M E; Morselli, A; Moskalenko, I V; Murgia, S; Nakamori, T; Nolan, P L; Norris, J P; Nuss, E; Ohno, M; Ohsugi, T; Okumura, A; Omodei, N; Orlando, E; Ormes, J F; Ozaki, M; Paneque, D; Parent, D; Pesce-Rollins, M; Pierbattista, M; Piron, F; Pivato, G; Porter, T A; Rainò, S; Rando, R; Razzano, M; Razzaque, S; Reimer, A; Reimer, O; Reposeur, T; Ritz, S; Romani, R W; Roth, M; Sadrozinski, H F-W; Sbarra, C; Schalk, T L; Sgrò, C; Siskind, E J; Spandre, G; Spinelli, P; Strong, A W; Takahashi, H; Takahashi, T; Tanaka, T; Thayer, J G; Thayer, J B; Tibaldo, L; Tinivella, M; Torres, D F; Tosti, G; Troja, E; Uchiyama, Y; Usher, T L; Vandenbroucke, J; Vasileiou, V; Vianello, G; Vitale, V; Waite, A P; Winer, B L; Wood, K S; Wood, M; Yang, Z; Zimmer, S

    2012-01-01

    We measured separate cosmic-ray electron and positron spectra with the Fermi Large Area Telescope. Because the instrument does not have an onboard magnet, we distinguish the two species by exploiting Earth's shadow, which is offset in opposite directions for opposite charges due to Earth's magnetic field. We estimate and subtract the cosmic-ray proton background using two different methods that produce consistent results. We report the electron-only spectrum, the positron-only spectrum, and the positron fraction between 20 and 200 GeV. We confirm that the fraction rises with energy in the 20-100 GeV range. The three new spectral points between 100 and 200 GeV are consistent with a fraction that is continuing to rise with energy.

  4. Dipole approximation in the L2,3 electron excited spectra in 3d transition metals

    NASA Astrophysics Data System (ADS)

    Nuroh, K.

    2008-12-01

    A theoretical model based on the autoionization and characteristic decay processes following electron impact ionization of a core electron in solids that has previously been used in calculating electron-energy-loss spectra of transition metals near the 3p -excitation edge has been extended to the 2p -excitation edge for S21c through N27i as well. In the first set of calculations, magnetic effects were ignored and the relative scattering intensity was formulated in terms of the electrostatic interaction U(p,d) between the 3p and 3d electrons of the intermediate resonant configuration state p5dn+1 , using many-body perturbation theory that led to a generalized Fano-type formula for the intensity profiles. In the second set of calculations in which magnetic effects were included as well, an analysis based on the Bethe-Born formalism of inelastic scattering of electrons on atoms was used. The nature of the relative magnitudes of U(p,d) and the spin-orbit parameters ς3p and ς3d and the localized nature of the 3p state necessitated the diagonalization of the intermediate configuration state p5dn+1 to determine the multiplet splitting and their corresponding intensities in the LS -coupling limit using fractional parentage scheme. The nonrelativistic multiconfiguration Hartree-Fock (MCHF) code was used in determining the ground and continuum state wave functions, and the itinerant 3d states in the solid were approximated with an atomic MCHF-wave function. The outline above is applied to the 2p -excitation edge, except that because of the relative magnitudes of U(p,d) , ς2p , and ς3d , it is found that LK coupling is suitable for Sc, Ti, and V, while jK coupling is appropriate for Cr to Ni when it comes to the diagonalization of the configuration p5dn+1 to determine the multiplet splitting and their associated scattering intensities. In the dipole approximation, the scattering intensities separate into two distinct manifolds that arise from the p3/2 and p1/2 states. The

  5. Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

    NASA Technical Reports Server (NTRS)

    Du, Ping

    1993-01-01

    As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

  6. The effect of implanting boron on the optical absorption and electron paramagnetic resonance spectra of silica

    NASA Astrophysics Data System (ADS)

    Magruder, R. H.; Stesmans, A.; Weeks, R. A.; Weller, R. A.

    2008-09-01

    Silica samples (type III, Corning 7940) were implanted with B using multiple energies to produce a layer ˜600 nm thick in which the concentration of B ranged from 0.034 to 2.04 at. %. Optical absorption spectra were measured from 1.8 to 6.5 eV. Electron paramagnetic resonance (EPR) measurements were generally made at ˜20.3 and 33 GHz for sample temperatures ranging from 77 to 100 K. Based on the EPR spectra three types of defects, namely, Eγ', the E'-type 73 G split doublet (E73'), and the peroxyradical (POR) were identified. No oxygen-associated hole centers (OHCs) nor specific B-associated paramagnetic defects were detected, not even at the largest B concentration of 2.04 at. %. Unlike previous assignments, there was no correlation between the 4.83 eV optical absorption band and the observed PORs. From these results, we infer that in addition to POR, there is at least one additional Si-related state absorbing in the 4.8-4.9 eV range that is likely diamagnetic. The 5.85 eV optical absorption band is found to be due to the Eγ' and E73' centers, with, in average, quite similar oscillator strengths inferred as before. Both the optical absorption and the electron spin resonance data can be satisfactorily explained without the need for specific B-associated defect site (s). As no OHCs are detected by ESR, these do not seem to make a detectable contribution to the optical spectra.

  7. Spatially and momentum resolved energy electron loss spectra from an ultra-thin PrNiO{sub 3} layer

    SciTech Connect

    Kinyanjui, M. K. Kaiser, U.; Benner, G.; Pavia, G.; Boucher, F.; Habermeier, H.-U.; Keimer, B.

    2015-05-18

    We present an experimental approach which allows for the acquisition of spectra from ultra-thin films at high spatial, momentum, and energy resolutions. Spatially and momentum (q) resolved electron energy loss spectra have been obtained from a 12 nm ultra-thin PrNiO{sub 3} layer using a nano-beam electron diffraction based approach which enabled the acquisition of momentum resolved spectra from individual, differently oriented nano-domains and at different positions of the PrNiO{sub 3} thin layer. The spatial and wavelength dependence of the spectral excitations are obtained and characterized after the analysis of the experimental spectra using calculated dielectric and energy loss functions. The presented approach makes a contribution towards obtaining momentum-resolved spectra from nanostructures, thin film, heterostructures, surfaces, and interfaces.

  8. Perspectives for spintronics in 2D materials

    NASA Astrophysics Data System (ADS)

    Han, Wei

    2016-03-01

    The past decade has been especially creative for spintronics since the (re)discovery of various two dimensional (2D) materials. Due to the unusual physical characteristics, 2D materials have provided new platforms to probe the spin interaction with other degrees of freedom for electrons, as well as to be used for novel spintronics applications. This review briefly presents the most important recent and ongoing research for spintronics in 2D materials.

  9. Probe measurements of penning electron spectra in the afterglow of nonlocal helium microplasma

    NASA Astrophysics Data System (ADS)

    Kudryavtsev, Anatoly; Belskiy, Denis; Gutsev, Sergey; Kosykh, Nikolay; Kryukov, Anton

    2012-10-01

    Method PLES [Blagoev A.B., Kolokolov, N.B., Kudryavtsev. Physica Scripta, 1994, v.50, p.371] is based on identification of atoms and molecules of impurities M by selective registration of groups of fast electrons e(f) created in Penning ionization: He(m) + M -> He +M+ + e(f). The electron energy spectrum e(f) contains discrete peaks corresponding to the difference between the energy 19.8 eV of metastable helium atoms He(m) and the ionization energies Ei of impurities M. Since the ionization potential Ei of each type of atom or molecule is a well-known, it is possible to identify the atoms or molecules M of the unknown impurity by their ionization potential Ei. Probe registration of the energy spectra of penning electrons is carried out in the nonlocal afterglow plasma of pulsed microdischarge in helium and its mixtures with argon, krypton and air. In helium, the non-local plasma condition corresponds to p xL < 5 Torr x cm, where p is the gas pressure and L is the plasma volume size. It is demonstrated that the obtained maxima appear at the characteristic energies corresponding exactly to the expected maxima for penning electrons of the known gas impurities used.

  10. Quantitative 2D liquid-state NMR.

    PubMed

    Giraudeau, Patrick

    2014-06-01

    Two-dimensional (2D) liquid-state NMR has a very high potential to simultaneously determine the absolute concentration of small molecules in complex mixtures, thanks to its capacity to separate overlapping resonances. However, it suffers from two main drawbacks that probably explain its relatively late development. First, the 2D NMR signal is strongly molecule-dependent and site-dependent; second, the long duration of 2D NMR experiments prevents its general use for high-throughput quantitative applications and affects its quantitative performance. Fortunately, the last 10 years has witnessed an increasing number of contributions where quantitative approaches based on 2D NMR were developed and applied to solve real analytical issues. This review aims at presenting these recent efforts to reach a high trueness and precision in quantitative measurements by 2D NMR. After highlighting the interest of 2D NMR for quantitative analysis, the different strategies to determine the absolute concentrations from 2D NMR spectra are described and illustrated by recent applications. The last part of the manuscript concerns the recent development of fast quantitative 2D NMR approaches, aiming at reducing the experiment duration while preserving - or even increasing - the analytical performance. We hope that this comprehensive review will help readers to apprehend the current landscape of quantitative 2D NMR, as well as the perspectives that may arise from it.

  11. Spectral investigations of 2,5-difluoroaniline by using mass, electronic absorption, NMR, and vibrational spectra

    NASA Astrophysics Data System (ADS)

    Kose, Etem; Karabacak, Mehmet; Bardak, Fehmi; Atac, Ahmet

    2016-11-01

    One of the most significant aromatic amines is aniline, a primary aromatic amine replacing one hydrogen atom of a benzene molecule with an amino group (NH2). This study reports experimental and theoretical investigation of 2,5-difluoroaniline molecule (2,5-DFA) by using mass, ultraviolet-visible (UV-vis), 1H and 13C nuclear magnetic resonance (NMR), Fourier transform infrared and Raman (FT-IR and FT-Raman) spectra, and supported with theoretical calculations. Mass spectrum (MS) of 2,5-DFA is presented with their stabilities. The UV-vis spectra of the molecule are recorded in the range of 190-400 nm in water and ethanol solvents. The 1H and 13C NMR chemical shifts are recorded in CDCl3 solution. The vibrational spectra are recorded in the region 4000-400 cm-1 (FT-IR) and 4000-10 cm-1 (FT-Raman), respectively. Theoretical studies are underpinned the experimental results as described below; 2,5-DFA molecule is optimized by using B3LYP/6-311++G(d,p) basis set. The mass spectrum is evaluated and possible fragmentations are proposed based on the stable structure. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, frontier molecular orbitals (FMO), HOMO and LUMO energies, are determined by time-dependent density functional theory (TD-DFT). The electrostatic potential surface (ESPs), density of state (DOS) diagrams are also prepared and evaluated. In addition to these, reduced density gradient (RDG) analysis is performed, and thermodynamic features are carried out theoretically. The NMR spectra (1H and 13C) are calculated by using the gauge-invariant atomic orbital (GIAO) method. The vibrational spectra of 2,5-DFA molecule are obtained by using DFT/B3LYP method with 6-311++G(d,p) basis set. Fundamental vibrations are assigned based on the potential energy distribution (PED) of the vibrational modes. The nonlinear optical properties (NLO) are also investigated. The theoretical and experimental results give a detailed description of

  12. QED Approach to Modeling Spectra of the Multicharged Ions in a Plasma: Oscillator and Electron-ion Collision Strengths

    SciTech Connect

    Glushkov, A. V.; Khetselius, O. Yu.; Loboda, A. V.; Ignatenko, A.; Svinarenko, A.; Korchevsky, D.; Lovett, L.

    2008-10-22

    The uniform energy approach, formally based on the QED theory with using gauge invariant scheme of generation of the optimal one-electron representation, is used for the description of spectra of the multicharged ions in a laser plasma, calculation of electron-ion collision strengths, cross-sections in Ne-like and Ar-like ions.

  13. Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra

    NASA Astrophysics Data System (ADS)

    Srivastava, Anubha; Joshi, B. D.; Tandon, Poonam; Ayala, A. P.; Bansal, A. K.; Grillo, Damián

    2013-02-01

    Imatinib mesylate, 4-(4-methyl-piperazin-1-ylmethyl)-N-u[4-methyl-3-(4-pyridin-3-yl)pyrimidine-2-ylamino)phenyl]benzamide methanesulfonate is a therapeutic drug that is approved for the treatment of chronic myelogeneous leukemia (CML) and gastrointestinal stromal tumors (GIST). It is known that imatinib mesylate exists in two polymorphic forms α and β. However, β-form is more stable than the α-form. In this work, we present a detailed vibrational spectroscopic investigation of β-form by using FT-IR and FT-Raman spectra. These data are supported by quantum mechanical calculations using DFT employing 6-311G(d,p) basis set, which allow us to characterize completely the vibrational spectra of this compound. The FT-IR spectrum of α-form has also been discussed. The importance of hydrogen-bond formation in the molecular packing arrangements of both forms has been examined with the vibrational shifts observed due to polymorphic changes. The red shift of the NH stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The UV-vis spectroscopic studies along with the HOMO-LUMO analysis of both polymorphs (α and β) were performed and their chemical activity has been discussed. The TD-DFT method was used to calculate the electronic absorption spectra in the gas phase as well as in the solvent environment using IEF-PCM model and 6-31G basis set. Finally, the results obtained complements to the experimental findings.

  14. Properties of electron flux spectra around the plasmapause in the chorus and hiss regions using POES.

    NASA Astrophysics Data System (ADS)

    Whittaker, Ian; Rodger, Craig; Clilverd, Mark

    2014-05-01

    The European FP7 PLASMON project aims to provide observations of plasmaspheric densities, and link the plasmaspheric variations to relativistic electron precipitation from the radiation belts. This is intended to assist in the estimation and prevent damage of space assets from space weather events as well as to improve forecasting (http://plasmon.elte.hu). As part of the PLASMON project, electron fluxes from the POES series of satellites are being used to determine the link between energetic electron precipitation energy spectra and magnitude to the position of the plasmapause. The MEPED instrument onboard POES measures electron flux from 90° (trapped particles) and 0° (losscone) telescopes, in 3 integral energy channels (>30, >100 and >300 keV). These fluxes have been compared to the DEMETER/IDP instrument to confirm that published geometric factor corrections (Yando et al. 2011) can be accurately applied to the POES data to produce as accurate as possible fluxes. These global fluxes have then been separated into regions in which Chorus (23:00-11:00 MLT) and Hiss (11:00-16:00 MLT) whistler mode waves are expected to occur, in 0.2 L-shell bins with a 20 minute temporal resolution. The plasmapause locations have been determined from the O'Brien and Moldwin (2003) models based on Kp, Ae and Dst peaks. We are currently comparing the POES spectral gradient and flux magnitude with plasmapause location and geomagnetic activity for the locations in which chorus and hiss are known to occur. This presentation will focus on the electron flux spectral gradient behaviour either side of the plasmapause, a value that is difficult to measure from ground based techniques.

  15. A comparison between spectra of runaway electron beams in SF{sub 6} and air

    SciTech Connect

    Zhang, Cheng; Wang, Ruexue; Yan, Ping; Shao, Tao; Tarasenko, Victor; Gu, Jianwei; Baksht, Evgenii

    2015-12-15

    Runaway electron (RAE) with extremely high-energy plays important role on the avalanche propagation, streamer formation, and ionization waves in nanosecond-pulse discharges. In this paper, the generation of a supershort avalanche electron beam (SAEB) in SF{sub 6} and air in an inhomogeneous electric field is investigated. A VPG-30-200 generator with a pulse rise time of ∼1.6 ns and a full width at half maximum of 3–5 ns is used to produce RAE beams. The SAEBs in SF{sub 6} and air are measured by using aluminum foils with different thicknesses. Furthermore, the SAEB spectra in SF{sub 6} and air at pressures of 7.5 Torr, 75 Torr, and 750 Torr are compared. The results showed that amplitude of RAE beam current generated at the breakdown in SF{sub 6} was approximately an order of magnitude less than that in air. The energy of SAEB in air was not smaller than that in SF{sub 6} in nanosecond-pulse discharges under otherwise equal conditions. Moreover, the difference between the maximum energy of the electron distributions in air and SF{sub 6} decreased when the rise time of the voltage pulse increased. It was because the difference between the breakdown voltages in air and SF{sub 6} decreased when the rise time of the voltage pulse increased.

  16. A comparison between spectra of runaway electron beams in SF6 and air

    NASA Astrophysics Data System (ADS)

    Zhang, Cheng; Tarasenko, Victor; Gu, Jianwei; Baksht, Evgenii; Wang, Ruexue; Yan, Ping; Shao, Tao

    2015-12-01

    Runaway electron (RAE) with extremely high-energy plays important role on the avalanche propagation, streamer formation, and ionization waves in nanosecond-pulse discharges. In this paper, the generation of a supershort avalanche electron beam (SAEB) in SF6 and air in an inhomogeneous electric field is investigated. A VPG-30-200 generator with a pulse rise time of ˜1.6 ns and a full width at half maximum of 3-5 ns is used to produce RAE beams. The SAEBs in SF6 and air are measured by using aluminum foils with different thicknesses. Furthermore, the SAEB spectra in SF6 and air at pressures of 7.5 Torr, 75 Torr, and 750 Torr are compared. The results showed that amplitude of RAE beam current generated at the breakdown in SF6 was approximately an order of magnitude less than that in air. The energy of SAEB in air was not smaller than that in SF6 in nanosecond-pulse discharges under otherwise equal conditions. Moreover, the difference between the maximum energy of the electron distributions in air and SF6 decreased when the rise time of the voltage pulse increased. It was because the difference between the breakdown voltages in air and SF6 decreased when the rise time of the voltage pulse increased.

  17. ULTRAVIOLET AND INFRARED SPECTRA OF ELECTRON-BOMBARDED SOLID NITROGEN AND METHANE DILUTED IN SOLID NITROGEN

    SciTech Connect

    Wu, Yu-Jong; Chuang, Shiang-Jiun; Huang, Tzu-Ping; Chen, Hui-Fen

    2013-05-01

    The infrared (IR) and ultraviolet (UV) absorption spectra of pure solid N{sub 2} and CH{sub 4} diluted in solid N{sub 2} (1/100) irradiated with energetic electrons at 10 K were obtained. The IR absorption measurements of the electron-bombarded pure N{sub 2} solid reveal the formation of N{sub 3} and N{sub 3} {sup +}, which was confirmed by the observed electronic transitions A {sup 2}{Sigma}{sub u} {sup +}<- X {sup 2}{Pi}{sub g} of N{sub 3} and A {sup 3}{Pi}{sub u} <- X {sup 3}{Sigma}{sub g} {sup -} of N{sub 3} {sup +}. In the case of N{sub 2} ice containing a small proportion of CH{sub 4}, we have identified the products of irradiated CH{sub 4}/N{sub 2} ice, including N{sub 3}, C{sub n} N (n = 1-3), CN{sub 2}, (CN){sub 2}, CH{sub 3}N, HCN{sub 2}, HC{sub 2}N, C(NH){sub 2}, HNC, HCN, CH{sub 3}, C{sub 2}H, C{sub 2}H{sub 2}, CN{sup -}, NH{sub 3} {sup +}, and HC{sub 3}N{sup +}. UV absorption measurement of the ice sample was carried out and the possible carriers associated with the observed absorption bands were assigned and discussed.

  18. Theoretical study of the structure and electronic spectra of fully protonated emeraldine oligomers

    NASA Astrophysics Data System (ADS)

    Zhekova, H.; Tadjer, A.; Ivanova, A.; Petrova, J.; Gospodinova, N.

    Polyaniline (PANI) is one of the most studied conducting polymers. Obtained in its conducting form (known as ?emeraldine salt?) by chemical or electrochemical oxidation of aniline in aqueous acidic medium, this polymer manifests an array of attractive properties. Nevertheless, these properties still need to be described at the molecular level. Intense theoretical investigations during the past few years aim at explaining the chain organization, conductivity mechanism, and other structural and spectral characteristics. Most studies adopt simplified models in which hydration effect is underestimated, since all simulations are performed either in vacuum or in the presence of a limited number of water molecules. The present computational study sheds light on the molecular organization of a number of model PANI hydrated clusters with different alignment and multiplicity, which can explain the experimentally recorded UV/VIS spectra. The influence of hydration and interaction with adjacent oligomers is estimated. Short-chain doubly protonated emeraldine oligomers are used as model systems. The calculations are performed at the semi-empirical (AM1) and/or molecular mechanics (AMBER96) level. Proper configurations of the clusters are selected using Monte Carlo simulations. Electron correlation (CIS) is accounted for upon evaluation of the absorption spectra of the clusters. The relative strength of the interchain coupling is estimated by simulation of PANI clusters consisting of two PANI tetramers in water. Comparison to experimental results is made.

  19. Simulation of Nitroxide Electron Paramagnetic Resonance Spectra from Brownian Trajectories and Molecular Dynamics Simulations

    PubMed Central

    DeSensi, Susan C.; Rangel, David P.; Beth, Albert H.; Lybrand, Terry P.; Hustedt, Eric J.

    2008-01-01

    A simulated continuous wave electron paramagnetic resonance spectrum of a nitroxide spin label can be obtained from the Fourier transform of a free induction decay. It has been previously shown that the free induction decay can be calculated by solving the time-dependent stochastic Liouville equation for a set of Brownian trajectories defining the rotational dynamics of the label. In this work, a quaternion-based Monte Carlo algorithm has been developed to generate Brownian trajectories describing the global rotational diffusion of a spin-labeled protein. Also, molecular dynamics simulations of two spin-labeled mutants of T4 lysozyme, T4L F153R1, and T4L K65R1 have been used to generate trajectories describing the internal dynamics of the protein and the local dynamics of the spin-label side chain. Trajectories from the molecular dynamics simulations combined with trajectories describing the global rotational diffusion of the protein are used to account for all of the dynamics of a spin-labeled protein. Spectra calculated from these combined trajectories correspond well to the experimental spectra for the buried site T4L F153R1 and the helix surface site T4L K65R1. This work provides a framework to further explore the modeling of the dynamics of the spin-label side chain in the wide variety of labeling environments encountered in site-directed spin labeling studies. PMID:18234808

  20. Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid.

    PubMed

    Prabhaharan, M; Prabakaran, A R; Srinivasan, S; Gunasekaran, S

    2015-03-01

    The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000cm(-1)) and FT-Raman spectra (400-4000cm(-1)) of cyanuric acid were recorded. In DFT methods, Becke's three parameter exchange-functional (B3) combined with gradient-corrected correlation functional of Lee, Yang and Parr (LYP) by implementing the split-valence polarized 6-31G(d,p) and 6-31++G(d,p) basis sets have been considered for the computation of the molecular structure optimization, vibrational frequencies, thermodynamic properties and energies of the optimized structures. The density functional theory (DFT) result complements the experimental findings. The electronic properties, such as HOMO-LUMO energies and molecular electrostatic potential (MESP) are also performed. Mulliken population analysis on atomic charges is also calculated. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and B3LYP/6-311++G(d,p) methods. The thermodynamic functions (heat capacity, entropy and enthalpy) from spectroscopic data by statistical methods were also obtained for the range of temperature 50-1000K.

  1. Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid

    NASA Astrophysics Data System (ADS)

    Prabhaharan, M.; Prabakaran, A. R.; Srinivasan, S.; Gunasekaran, S.

    2015-03-01

    The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000 cm-1) and FT-Raman spectra (400-4000 cm-1) of cyanuric acid were recorded. In DFT methods, Becke's three parameter exchange-functional (B3) combined with gradient-corrected correlation functional of Lee, Yang and Parr (LYP) by implementing the split-valence polarized 6-31G(d,p) and 6-31++G(d,p) basis sets have been considered for the computation of the molecular structure optimization, vibrational frequencies, thermodynamic properties and energies of the optimized structures. The density functional theory (DFT) result complements the experimental findings. The electronic properties, such as HOMO-LUMO energies and molecular electrostatic potential (MESP) are also performed. Mulliken population analysis on atomic charges is also calculated. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and B3LYP/6-311++G(d,p) methods. The thermodynamic functions (heat capacity, entropy and enthalpy) from spectroscopic data by statistical methods were also obtained for the range of temperature 50-1000 K.

  2. Electronic absorption spectra of charge-transfer complexes based on ferrocene and polyhalohydrocarbons

    SciTech Connect

    Germanova, L.F.; Balabanova, L.V.; Kochetkova, N.S.; Nelyubin, B.V.; Shuekhgeimer, M.G.; Vasil'eva, T.T.

    1986-01-10

    Polyhalomethanes, being as a rule strong electron acceptors, can play the role of photosensitizers of various classes of compounds including organometallic donors such as ferrocene, benchrotrene, etc. The authors found that polyhalohydrocarbons containing CHHal/sub 2/ and CHal/sub 3/ groups from with ferrocene charge-transfer complexes (CTC). Polyhalomethanes and polyhalo-2-pentenes show the highest activity in the reaction of complex formation with ferrocene. The compounds with the CBr/sub 3/ group in CTC have the highest extinction. An elongation of the alkyl chain in the molecule of polyhalogen derivatives and the presence of an additional halogen atom in the gamma position with respect to the CHal/sub 3/ group do not exert any significant influence on their CTC spectra with ferrocene.

  3. Nightmare from which you will never awake: Electronic to vibrational spectra!

    SciTech Connect

    De Silva, Nuwon

    2013-01-01

    The theoretical background of ab initio methods and density functional theory is provided. The anharmonicity associated with weakly bound metal cation dihydrogen complexes is examined using the vibrational self-consistent field (VSCF) method and the interaction between a hydrogen molecule and a metal cation is characterized. A study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF is illustrated. A qualitative interpretation is provided of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). An excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative is elucidated using micro solvated quantum mechanical (QM) water and macro solvated EFP water. A dispersion correction to the QM-EFP1 interaction energy is presented.

  4. K-line spectra from tungsten heated by an intense pulsed electron beam.

    PubMed

    Pereira, N R; Weber, B V; Apruzese, J P; Mosher, D; Schumer, J W; Seely, J F; Szabo, C I; Boyer, C N; Stephanakis, S J; Hudson, L T

    2010-10-01

    The plasma-filled rod-pinch diode (PFRP) is an intense source of x-rays ideal for radiography of dense objects. In the PRFP megavoltage electrons from a pulsed discharge concentrate at the pointed end of a 1 mm diameter tapered tungsten rod. Ionization of this plasma might increase the energy of tungsten's Kα(1) fluorescence line, at 59.3182 keV, enough for the difference to be observed by a high-resolution Cauchois transmission crystal spectrograph. When the PFRP's intense hard bremsstrahlung is suppressed by the proper shielding, such an instrument gives excellent fluorescence spectra, albeit with as yet insufficient resolution to see any effect of tungsten's ionization. Higher resolution is possible with various straightforward upgrades that are feasible thanks to the radiation's high intensity.

  5. K-line spectra from tungsten heated by an intense pulsed electron beam

    SciTech Connect

    Pereira, N. R.; Weber, B. V.; Apruzese, J. P.; Mosher, D.; Schumer, J. W.; Seely, J. F.; Szabo, C. I.; Boyer, C. N.; Stephanakis, S. J.; Hudson, L. T.

    2010-10-15

    The plasma-filled rod-pinch diode (PFRP) is an intense source of x-rays ideal for radiography of dense objects. In the PRFP megavoltage electrons from a pulsed discharge concentrate at the pointed end of a 1 mm diameter tapered tungsten rod. Ionization of this plasma might increase the energy of tungsten's K{alpha}{sub 1} fluorescence line, at 59.3182 keV, enough for the difference to be observed by a high-resolution Cauchois transmission crystal spectrograph. When the PFRP's intense hard bremsstrahlung is suppressed by the proper shielding, such an instrument gives excellent fluorescence spectra, albeit with as yet insufficient resolution to see any effect of tungsten's ionization. Higher resolution is possible with various straightforward upgrades that are feasible thanks to the radiation's high intensity.

  6. Solvatochromic behavior of the electronic absorption spectra of gallic acid and some of its azo derivatives

    NASA Astrophysics Data System (ADS)

    Masoud, Mamdouh S.; Hagagg, Sawsan S.; Ali, Alaa E.; Nasr, Nessma M.

    The electronic absorption spectra of gallic acid and its azo derivatives have been studied in various solvents of different polarities. Multiple regression techniques were applied to calculate the regression and correlation coefficients based on an equation that relates the wavenumbers of the absorption band maxima (υmax-) to the solvent parameters; refractive index (n), dielectric constant (D), empirical Kamlet-Taft solvent parameters, π*(dipolarity/polarizability), α (solvent hydrogen-bond donor acidity) and β (solvent hydrogen-bond acceptor basicity). The fitting coefficient obtained from this analysis allows estimating the contribution of each type of interactions relative to total spectral shifts in solution. The dependence of υmax- on the solvent parameters indicates that the obtained bands are affected by specific and non-specific solute-solvent interactions.

  7. Solvatochromic behavior of the electronic absorption spectra of gallic acid and some of its azo derivatives.

    PubMed

    Masoud, Mamdouh S; Hagagg, Sawsan S; Ali, Alaa E; Nasr, Nessma M

    2012-08-01

    The electronic absorption spectra of gallic acid and its azo derivatives have been studied in various solvents of different polarities. Multiple regression techniques were applied to calculate the regression and correlation coefficients based on an equation that relates the wavenumbers of the absorption band maxima (υ(max)(-)) to the solvent parameters; refractive index (n), dielectric constant (D), empirical Kamlet-Taft solvent parameters, π*(dipolarity/polarizability), α (solvent hydrogen-bond donor acidity) and β (solvent hydrogen-bond acceptor basicity). The fitting coefficient obtained from this analysis allows estimating the contribution of each type of interactions relative to total spectral shifts in solution. The dependence of υ(max)(-) on the solvent parameters indicates that the obtained bands are affected by specific and non-specific solute-solvent interactions.

  8. GAS-PHASE ELECTRONIC SPECTRA OF POLYACETYLENE CATIONS: RELEVANCE OF HIGHER EXCITED STATES

    SciTech Connect

    Rice, C. A.; Rudnev, V.; Dietsche, R.; Maier, J. P.

    2010-07-15

    Transitions to higher electronic states of polyacetylene cations (HC{sub 2n}H{sup +}, n = 4, 5, 6) have been measured in the gas phase at {approx}20 K. The absorption spectra were obtained using a resonant two-color, two-photon fragmentation technique in an ion trap, allowing a direct comparison between laboratory and astrophysical data. The purpose was to investigate the relevance of such transitions to astronomical observations because the general expectation is that the bands could be too broad due to fast intramolecular processes. It is shown that the origin bands are still narrow enough (1-10 cm{sup -1}) to be considered, especially as the higher-lying transitions often possess large oscillator strengths.

  9. Kinetic energy spectra in thermionic emission from small tungsten cluster anions: evidence for nonclassical electron capture.

    PubMed

    Concina, Bruno; Baguenard, Bruno; Calvo, Florent; Bordas, Christian

    2010-03-14

    The delayed electron emission from small mass-selected anionic tungsten clusters W(n)(-) has been studied for sizes in the range 9 < or = n < or = 21. Kinetic energy spectra have been measured for delays of about 100 ns after laser excitation by a velocity-map imaging spectrometer. They are analyzed in the framework of microreversible statistical theories. The low-energy behavior shows some significant deviations with respect to the classical Langevin capture model, which we interpret as possibly due to the influence of quantum dynamical effects such as tunneling through the centrifugal barrier, rather than shape effects. The cluster temperature has been extracted from both the experimental kinetic energy spectrum and the absolute decay rate. Discrepancies between the two approaches suggest that the sticking probability can be as low as a few percent for the smallest clusters.

  10. Ferromagnetic phases of lunar fines and breccias - Electron magnetic resonance spectra of Apollo 16 samples

    NASA Technical Reports Server (NTRS)

    Weeks, R. A.

    1973-01-01

    Electron magnetic resonance measurements have been made at 9 GHz and at temperatures from 1.2 to 400 K and 35 GHz (300 K) on samples of fines and breccias from Apollo 11-16. Unsorted Apollo 16 fines (less than 1 mm) have Delta H (average) = 580 G and specific intensities that have the same range as fines from the other Apollo collections. The magnetic properties of the 'characteristic' resonance are not in accord with those of iron particles. On the bases of the properties of the 'characteristic' resonance as a function of temperature and Apollo site, laboratory heat treatments on synthetic materials and lunar crystalline rocks and a comparison with the 'characteristic' resonance of the resonance spectra of breccia specimens for which iron particle sizes have been determined from other measurements, it is suggested that some fraction (about 20%) of the 'characteristic' resonance is due to sub-micron particles of ferric oxide phases.

  11. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

    SciTech Connect

    Vos, M.; Marmitt, G. G.; Finkelstein, Y.; Moreh, R.

    2015-09-14

    Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate.

  12. Electronic spectra of oxocomplexes of Re(V) with thiolato ligands

    NASA Astrophysics Data System (ADS)

    Gancheff, Jorge S.; Denis, Pablo A.; Hahn, F. Ekkehardt

    2010-08-01

    The electronic spectra of monooxo complexes of rhenium(V) with 1,2-benzenedithiolato (bdt 2-), 3,4-toluenenedithiolato (tdt 2-), maleonitriledithiolato (mnt 2-), and 1,2-dithiooxalato (dto 2-) ligands were investigated at the TD-DFT level employing several functionals and basis sets. The most important transitions are due to ligand-to-metal charge transfer (LMCT) with some minor contribution of ligand-to-metal-ligand charge transfer (LMLCT). However, for [ReO(dto) 2] - this statement does not hold because the transitions are due to metal-ligand-to-metal-ligand charge transfer (MLMLCT). This observation arises from the presence of the oxalate groups. These substituents increase the flexibility of this complex with respect to the complexes containing bdt 2-, mnt 2- and tdt 2-. In these complexes, the C-C backbone imposes a rigid geometry, which leads to the occupied rhenium-orbitals lying energetically below the sulfur-based orbitals. For the complexes [ReO(bdt) 2] -, [ReO(mnt) 2] - and [ReO(tdt) 2] -, the HOMO is a sulfur-based out-of-plane molecular orbital. However, the HOMO of [ReO(dto) 2] - shows a high contribution of the rhenium dx2- y2 and in-plane sulfur-centered orbitals. The comparison of the results obtained with several functionals clearly point to the PBE1PBE/LANL2DZ method as the best TD-DFT method to investigate the electronic spectra of monooxo complexes of Re(V) with thiolato ligands. The results obtained with larger basis sets suggest that the agreement between experiment and theory was due to an error cancellation between basis set incompleteness and deficiencies in the DFT methods.

  13. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra.

    PubMed

    Vos, M; Marmitt, G G; Finkelstein, Y; Moreh, R

    2015-09-14

    Reflection electron energy loss spectra from some insulating materials (CaCO3, Li2CO3, and SiO2) taken at relatively high incoming electron energies (5-40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO2, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E - Egap)(1.5). For CaCO3, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li2CO3 (7.5 eV) is the first experimental estimate.

  14. The roles of carbohydrates, proteins and lipids in the process of aggregation of natural marine organic matter investigated by means of 2D correlation spectroscopy applied to infrared spectra

    NASA Astrophysics Data System (ADS)

    Mecozzi, Mauro; Pietrantonio, Eva; Pietroletti, Marco

    2009-01-01

    In this paper the marine organic matter soluble in an alkaline medium called extractable humic substance (EHS), was extracted from three sediment samples of Tyrrhenian Sea and separated by precipitation at pH 2 in the two fractions of fulvic acids (FAs) and humic acids (HAs). FAs were further fractionated in seven sub-samples of different molecular weight (mw) by means of seven different ultrafiltration membranes operating in the range between mw < 1 kDa and mw > 100 kDa. Then the qualitative composition of each sample of fractionated FAs and HAs was studied by means of one-dimensional Fourier transform infrared spectroscopy in reflectance mode (FTIR-DRIFT) and by two-dimensional (2D) correlation spectroscopy both in wavelength-wavelength (WW) and in sample-sample (SS) mode. The application of 2D correlation WW spectroscopy allows to elucidate the different roles played by carbohydrates and proteins with respect to some lipid compounds such as fatty acids and ester fatty acids during the process of aggregate formations from mw ˜1 kDa to higher size aggregates. In addition, 2D correlation WW spectroscopy allows to observe some peculiar interactions between carbohydrates and proteins in the formation of EHS aggregates, interactions which vary from a sample to another sample. The results of 2D correlation SS spectroscopy confirm the general evidences obtained by 2D WW spectroscopy and moreover, they also describe the formation of EHS aggregates as a complex process where evolutionary links and connectivity between aggregates of neighbour molecular size ranges are not evident. Two-dimensional correlation spectroscopy applied to FTIR spectroscopy shows to be a powerful tool for the investigation of the mechanisms involved in EHS aggregation because it supports the acquisition of structural information which sometimes can be hardly obtained by one-dimensional FTIR spectroscopy.

  15. Aniso2D

    2005-07-01

    Aniso2d is a two-dimensional seismic forward modeling code. The earth is parameterized by an X-Z plane in which the seismic properties Can have monoclinic with x-z plane symmetry. The program uses a user define time-domain wavelet to produce synthetic seismograms anrwhere within the two-dimensional media.

  16. Towards 2D nanocomposites

    NASA Astrophysics Data System (ADS)

    Jang, Hyun-Sook; Yu, Changqian; Hayes, Robert; Granick, Steve

    2015-03-01

    Polymer vesicles (``polymersomes'') are an intriguing class of soft materials, commonly used to encapsulate small molecules or particles. Here we reveal they can also effectively incorporate nanoparticles inside their polymer membrane, leading to novel ``2D nanocomposites.'' The embedded nanoparticles alter the capacity of the polymersomes to bend and to stretch upon external stimuli.

  17. Electronic structure, bonding, spectra, and linear and nonlinear electric properties of Ti@C28.

    PubMed

    Skwara, Bartłomiej; Góra, Robert W; Zaleśny, Robert; Lipkowski, Paweł; Bartkowiak, Wojciech; Reis, Heribert; Papadopoulos, Manthos G; Luis, Josep M; Kirtman, Bernard

    2011-09-22

    The potential energy surface (PES) of Ti@C(28) has been revisited, and the stationary points have been carefully characterized. In particular, the C(2v) symmetry structure considered previously turns out to be a transition state lying 2.3 kcal/mol above the ground state of C(3v) symmetry at the MP2/6-31G(d) level. A large binding energy of 181.3 kcal/mol is found at the ROMP2/6-31G(d) level. Topological analysis of the generalized Ti@C(28) density reveals four bond paths between Ti and carbon atoms of the host. The character of all four contacts corresponds to a partially covalent closed shell interaction. UV-vis, IR, and Raman spectra are calculated and compared with C(28)H(4). The dipole moment and the static electronic and double harmonic vibrational (hyper)polarizabilities have been obtained. Distortion of the fullerene cage due to encapsulation leads to nonzero diagonal components of the electronic first hyperpolarizability β, and to an increase in the diagonal components of the electronic polarizability α and second hyperpolarizability γ. However, introduction of the Ti atom causes a comparable or larger reduction in most cases due to localized bonding interactions. At the double harmonic level, the average vibrational β is much larger than its electronic counterpart, but the opposite is true for α and for the contribution to γ that has been calculated. There is also a very large anharmonic (nuclear relaxation) contribution to β which results from a shallow PES with four minima separated by very low barriers. Thus, the vibrational γ (and α) may, likewise, become much larger when anharmonicity is taken into account.

  18. Electronic spectra of oxygen containing polycyclic hydrocarbon cations and the protonated analogues

    NASA Astrophysics Data System (ADS)

    Chakraborty, Arghya; Fulara, Jan; Maier, John P.

    2015-08-01

    The electronic transitions of 9-fluorenone FL+ and 2,3,6,7-dibenzotropone DBT+ cations were detected in 6 K neon matrices following a mass-selective deposition. The absorptions at 649.2 and 472.2 nm are assigned to the 2 2 B 1 ← X ˜ 2 A 2 FL + and 2 2 A ' ← X ˜ 2 A ' DBT + transitions. Absorption spectra of protonated 9-fluorenone H+-FL and 2,3,6,7-dibenzotropone H+-DBT have also been measured. Protonation of the oxygenated polycyclic aromatic hydrocarbons is carried out in a hot cathode source via in situ produced protonated ethanol. Vibrationally resolved absorptions commencing at 423.3 nm of H-FL+ and two band systems of H-DBT+ with origins at 502.4 and 371.5 nm are assigned to the 2 1 A ' ← X ˜ 1 A ' electronic transition of 9-hydroxy-fluorenyl cation and 1 1 A ← X ˜ 1 A , 2 1 A ← X ˜ 1 A of 2,3,6,7-dibenzocycloheptenol cation. The assignments are based on vertical excitation energy calculations with time dependent density functional theory, symmetry adapted cluster configuration interaction, and MS-CASPT2 methods.

  19. Electronic spectra of oxygen containing polycyclic hydrocarbon cations and the protonated analogues.

    PubMed

    Chakraborty, Arghya; Fulara, Jan; Maier, John P

    2015-08-28

    The electronic transitions of 9-fluorenone FL(+) and 2,3,6,7-dibenzotropone DBT(+) cations were detected in 6 K neon matrices following a mass-selective deposition. The absorptions at 649.2 and 472.2 nm are assigned to the 2 (2)B1←X̃(2)A2 FL(+) and 2(2)A(')←X̃(2)A(') DBT(+) transitions. Absorption spectra of protonated 9-fluorenone H(+)-FL and 2,3,6,7-dibenzotropone H(+)-DBT have also been measured. Protonation of the oxygenated polycyclic aromatic hydrocarbons is carried out in a hot cathode source via in situ produced protonated ethanol. Vibrationally resolved absorptions commencing at 423.3 nm of H-FL(+) and two band systems of H-DBT(+) with origins at 502.4 and 371.5 nm are assigned to the 2(1)A(')←X̃(1)A(') electronic transition of 9-hydroxy-fluorenyl cation and 1 (1)A←X̃(1)A, 2 (1)A←X̃(1)A of 2,3,6,7-dibenzocycloheptenol cation. The assignments are based on vertical excitation energy calculations with time dependent density functional theory, symmetry adapted cluster configuration interaction, and MS-CASPT2 methods. PMID:26328848

  20. Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes

    PubMed Central

    Jalilov, Almaz S.; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A.; Schatz, George C.; Lewis, Frederick D.

    2014-01-01

    The structure and properties of the electron donor-acceptor complexes formed between methyl viologen (MV) and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and 1H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well described by time-dependent (TD) DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2′-deoxyguanosine 3′-monophosphate GMP (DAD′DAD′ type) and 7-deazaguanosine zG (DAD′ADAD′ type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors. PMID:24294996

  1. Structure and electronic spectra of purine-methyl viologen charge transfer complexes.

    PubMed

    Jalilov, Almaz S; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A; Schatz, George C; Lewis, Frederick D

    2014-01-01

    The structure and properties of the electron donor-acceptor complexes formed between methyl viologen and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and (1)H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well-described by time-dependent DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2'-deoxyguanosine 3'-monophosphate (DAD'DAD' type) and 7-deazaguanosine (DAD'ADAD' type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors.

  2. The effect of electron measurements both inside and outside the heliosphere on the modelling of local interstellar spectra

    NASA Astrophysics Data System (ADS)

    Bisschoff, Driaan; Potgieter, Marius

    2016-07-01

    A local interstellar spectrum (LIS) for electrons can be calculated with Galactic propagation models to benefit both Galactic and heliospheric propagation studies by considering the improved measurements for cosmic rays (CRs) made over the last few years, such as by Voyager 1 and PAMELA. Cosmic ray measurements made by Voyager 1 outside the dominant influence of solar modulation uniquely allows the direct comparison of modelled Galactic spectra to experimental data. Recent improved analysis of the PAMELA electron spectra gives measurements for the exceptional solar minimum of 2009 which clearly depict ideal minimum modulation conditions for CRs in the heliosphere. Utilizing the GALPROP code, a LIS for electrons is computed to directly reproduce the electron spectra observed by Voyager 1. Using this LIS as input to a comprehensive solar modulation model enables the comparison with the PAMELA electron spectra. To accomplish reproducing the electron measurements of both CR experiments, we established a LIS with by varying the source spectrum and diffusion parameters in the GALPROP code. Inclusion of reacceleration in Galactic space improves the LIS to also match the lower energy PAMELA values after been modulated through a full 3D solar modulation model.

  3. Calculation of electron paramagnetic resonance spectra from Brownian dynamics trajectories: application to nitroxide side chains in proteins.

    PubMed Central

    Steinhoff, H J; Hubbell, W L

    1996-01-01

    We present a method to simulate electron paramagnetic resonance spectra of spin-labeled proteins that explicitly includes the protein structure in the vicinity of the attached spin label. The method is applied to a spin-labeled polyleucine alpha-helix trimer. From short (6 ns) stochastic dynamics simulations of this trimer, an effective potential energy function is calculated. Interaction with secondary and tertiary structures determine the reorientational motion of the spin label side chains. After reduction to a single particle problem, long stochastic dynamic trajectories (700 ns) of the spin label side-chain reorientation are calculated from which the Lamor frequency trajectory and subsequently the electron paramagnetic resonance spectrum is determined. The simulated spectra agree well with experimental electron paramagnetic resonance spectra of bacteriorhodopsin mutants with spin labels in similar secondary and tertiary environments as in the polyleucine. Images FIGURE 1 PMID:8889196

  4. Electron spectra of xenon clusters irradiated with a laser-driven plasma soft-x-ray laser pulse

    SciTech Connect

    Namba, S.; Takiyama, K.; Hasegawa, N.; Kishimoto, M.; Nishikino, M.; Kawachi, T.

    2011-11-15

    Xenon clusters were irradiated with plasma soft-x-ray laser pulses (having a wavelength of 13.9 nm, time duration of 7 ps, and intensities of up to 10 GW/cm{sup 2}). The laser photon energy was high enough to photoionize 4d core electrons. The cross section is large due to a giant resonance. The interaction was investigated by measuring the electron energy spectra. The photoelectron spectra for small clusters indicate that the spectral width due to the 4d hole significantly broadens with increasing cluster size. For larger clusters, the electron energy spectra evolve into a Maxwell-Boltzmann distribution, as a strongly coupled cluster nanoplasma is generated.

  5. The first very local interstellar spectra for galactic protons, helium, carbon and electrons below 50 GeV

    NASA Astrophysics Data System (ADS)

    Potgieter, Marius; Ngobeni, Mabedle Donald; Sibusiso Nkosi, Godfrey; Nndanganeni, Rendani; Vos, Etienne

    Low-energy galactic electrons (1-300 MeV) are significantly modulated, almost extraordinary, in the heliosheath in contrast to the rest of the heliosphere, indicating that modulation conditions in the heliosheath are quite different for these particles. In addition, Jovian electrons completely dominate galactic electrons at Earth below about 50 MeV. Low-energy protons and helium (1-100 MeV/nuc), on the other hand, are dominated by the anomalous component which originates inside the inner heliosheath so that the very local interstellar spectra for these particles had been properly concealed until recently. However, this is not the case for cosmic ray carbon. Basic mechanisms responsible for these effects are been studied with comprehensive numerical models for the transport of these particles, from the modulation boundary, through the inner heliosheath, across the solar wind termination shock, up to Earth. Together with measurements made by the two Voyager spacecraft, now with Voyager 1 beyond the heliopause and entering the very local interstellar medium, it is possible to determine heliopause spectra (HPS) at these low energies for the first time. Together with PAMELA spectra observed at Earth, these HPS can be determined accurately up to at least 50 GeV. Such spectra should be considered as the lowest possible very local interstellar spectra for galactic electrons, protons, helium and carbon, and are of great relevance to solar modulation and galactic propagation studies.

  6. Electron densities inferred from plasma wave spectra obtained by the Waves instrument on Van Allen Probes

    PubMed Central

    Kurth, W S; De Pascuale, S; Faden, J B; Kletzing, C A; Hospodarsky, G B; Thaller, S; Wygant, J R

    2015-01-01

    The twin Van Allen Probe spacecraft, launched in August 2012, carry identical scientific payloads. The Electric and Magnetic Field Instrument Suite and Integrated Science suite includes a plasma wave instrument (Waves) that measures three magnetic and three electric components of plasma waves in the frequency range of 10 Hz to 12 kHz using triaxial search coils and the Electric Fields and Waves triaxial electric field sensors. The Waves instrument also measures a single electric field component of waves in the frequency range of 10 to 500 kHz. A primary objective of the higher-frequency measurements is the determination of the electron density ne at the spacecraft, primarily inferred from the upper hybrid resonance frequency fuh. Considerable work has gone into developing a process and tools for identifying and digitizing the upper hybrid resonance frequency in order to infer the electron density as an essential parameter for interpreting not only the plasma wave data from the mission but also as input to various magnetospheric models. Good progress has been made in developing algorithms to identify fuh and create a data set of electron densities. However, it is often difficult to interpret the plasma wave spectra during active times to identify fuh and accurately determine ne. In some cases, there is no clear signature of the upper hybrid band, and the low-frequency cutoff of the continuum radiation is used. We describe the expected accuracy of ne and issues in the interpretation of the electrostatic wave spectrum. PMID:26167442

  7. Mesh2d

    2011-12-31

    Mesh2d is a Fortran90 program designed to generate two-dimensional structured grids of the form [x(i),y(i,j)] where [x,y] are grid coordinates identified by indices (i,j). The x(i) coordinates alone can be used to specify a one-dimensional grid. Because the x-coordinates vary only with the i index, a two-dimensional grid is composed in part of straight vertical lines. However, the nominally horizontal y(i,j0) coordinates along index i are permitted to undulate or otherwise vary. Mesh2d also assignsmore » an integer material type to each grid cell, mtyp(i,j), in a user-specified manner. The complete grid is specified through three separate input files defining the x(i), y(i,j), and mtyp(i,j) variations.« less

  8. Diagrammatic expansion for positive density-response spectra: Application to the electron gas

    NASA Astrophysics Data System (ADS)

    Uimonen, A.-M.; Stefanucci, G.; Pavlyukh, Y.; van Leeuwen, R.

    2015-03-01

    In a recent paper [Phys. Rev. B 90, 115134 (2014), 10.1103/PhysRevB.90.115134] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density-response function. We write the generic diagram for the density-response spectrum as the sum of "partitions." In a partition the original diagram is evaluated using time-ordered Green's functions on the left half of the diagram, antitime-ordered Green's functions on the right half of the diagram, and lesser or greater Green's function gluing the two halves. As there exists more than one way to cut a diagram in two halves, to every diagram corresponds more than one partition. We recognize that the most convenient diagrammatic objects for constructing a theory of positive spectra are the half-diagrams. Diagrammatic approximations obtained by summing the squares of half-diagrams do indeed correspond to a combination of partitions which, by construction, yield a positive spectrum. We develop the theory using bare Green's functions and subsequently extend it to dressed Green's functions. We further prove a connection between the positivity of the spectral function and the analytic properties of the polarizability. The general theory is illustrated with several examples and then applied to solve the long-standing problem of including vertex corrections without altering the positivity of the spectrum. In fact already the first-order vertex diagram, relevant to the study of gradient expansion, Friedel oscillations, etc., leads to spectra which are negative in certain frequency domain. We find that the simplest approximation to cure this deficiency is given by the sum of the zeroth-order bubble diagram, the first-order vertex diagram, and a partition of the second-order ladder diagram. We evaluate this approximation in the three-dimensional homogeneous electron gas and show the positivity of the spectrum for all frequencies and

  9. Temperature dependence on the electron paramagnetic resonance spectra of natural jasper from Taroko Gorge (Taiwan)

    NASA Astrophysics Data System (ADS)

    Hemantha Kumar, G. N.; Parthasarathy, G.; Chakradhar, R. P. S.; Rao, J. Lakshmana; Ratnakaram, Y. C.

    2010-04-01

    Structural properties of natural jasper from Taroko Gorge (Taiwan) have been investigated by means of powder X-ray diffraction, electron paramagnetic resonance (EPR) and Fourier transform infrared spectroscopic techniques. The EPR spectrum at room temperature exhibits a sharp resonance signal at g = 2.007 and two more resonance signals centered at g ≈ 4.3 and 14.0. The resonance signal at g = 2.007 has been attributed to the E' center and is related to a natural radiation-induced paramagnetic defect. Two more resonance signals centered at g ≈ 4.3 and 14.0 are characteristic of Fe3+ ions. The EPR spectra recorded at room temperature of jasper samples, heat-treated at temperatures ranging from 473 to 1,473 K exhibit marked temperature dependence. The resonance signal corresponding to E' center disappears at elevated temperatures. A broad, intense resonance signal centered at g ≈ 2.0 appears at elevated temperatures. This resonance signal is a characteristic of Fe3+ ions, which are present as hematite in the jasper sample. The intensity of the resonance signal becomes dominant at elevated temperatures at ≥873 K, masking g ≈ 4.3 and g ≈ 14.0 resonance signals. The EPR spectra of jasper heat-treated at 673 K have been recorded at temperatures between 123 and 296 K. The population of spin levels ( N) has been calculated for the broad g ≈ 2.0 resonance signal. It is found that N decreases with decreasing temperature. The linewidth (ΔH) of g ≈ 2.0 resonance signal of the heat-treated jasper is found to increase with decreasing temperature. This has been attributed to spin-spin interaction of the Fe3+ ions present in the form of hematite in the studied jasper sample.

  10. Atomistic modeling of two-dimensional electronic spectra and excited-state dynamics for a Light Harvesting 2 complex.

    PubMed

    van der Vegte, C P; Prajapati, J D; Kleinekathöfer, U; Knoester, J; Jansen, T L C

    2015-01-29

    The Light Harvesting 2 (LH2) complex is a vital part of the photosystem of purple bacteria. It is responsible for the absorption of light and transport of the resulting excitations to the reaction center in a highly efficient manner. A general description of the chromophores and the interaction with their local environment is crucial to understand this highly efficient energy transport. Here we include this interaction in an atomistic way using mixed quantum-classical (molecular dynamics) simulations of spectra. In particular, we present the first atomistic simulation of nonlinear optical spectra for LH2 and use it to study the energy transport within the complex. We show that the frequency distributions of the pigments strongly depend on their positions with respect to the protein scaffold and dynamics of their local environment. Furthermore, we show that although the pigments are closely packed the transition frequencies of neighboring pigments are essentially uncorrelated. We present the simulated linear absorption spectra for the LH2 complex and provide a detailed explanation of the states responsible for the observed two-band structure. Finally, we discuss the energy transfer within the complex by analyzing population transfer calculations and 2D spectra for different waiting times. We conclude that the energy transfer from the B800 ring to the B850 ring is mediated by intermediate states that are delocalized over both rings, allowing for a stepwise downhill energy transport.

  11. Vibronic Coupling Explains the Different Shape of Electronic Circular Dichroism and of Circularly Polarized Luminescence Spectra of Hexahelicenes.

    PubMed

    Liu, Yanli; Cerezo, Javier; Mazzeo, Giuseppe; Lin, Na; Zhao, Xian; Longhi, Giovanna; Abbate, Sergio; Santoro, Fabrizio

    2016-06-14

    We present the simulation of the absorption (ABS), electronic circular dichroism (ECD), emission (EMI), and circularly polarized luminescence (CPL) spectra for the weak electronic transition between the ground (S0) and the lowest excited state (S1) of hexahelicene, 2-methylhexahelicene, 2-bromohexahelicene, and 5-azahexahelicene. Vibronic contributions have been computed at zero Kelvin and at room temperature in harmonic approximation including Duschinsky effects and accounting for both Franck-Condon and Herzberg-Teller contributions. Our results nicely capture the effects of the different substituents on the experimental spectra. They also show that HT effects dominate the shape of ECD and CPL spectra where they even induce changes of signs; HT effects are also relevant in ABS and EMI, tuning the relative intensities of the different vibronic bands. HT effects are the main reason for the differences in the line shapes of ABS and ECD and of EMI and CPL spectra and for the mirror-symmetry breaking between ABS and EMI and between ECD and CPL spectra. In order to check the robustness of our results, given also that few examples of calculations of vibronic CPL spectra exist, we adopted both adiabatic and vertical approaches to define the model potential energy surfaces of the (S0) and the (S1) states; moreover we expanded the electric and magnetic dipole transition moments around both the S0 and S1 equilibrium geometries. PMID:27120334

  12. A deterministic solver for the transport of the AlGaN/GaN 2D electron gas including hot-phonon and degeneracy effects

    SciTech Connect

    Galler, M. . E-mail: galler@itp.tu-graz.ac.at; Schuerrer, F. . E-mail: schuerrer@itp.tu-graz.ac.at

    2005-12-10

    The transport of the two-dimensional electron gas formed at an AlGaN/GaN heterostructure in the presence of strain polarization fields is investigated. For this purpose, we develop a deterministic multigroup model to the Boltzmann transport equations. The envelope wave functions for the confined electrons are calculated using a self-consistent Poisson-Schroedinger solver. The electron gas degeneracy and hot phonons are included in our transport equations. Numerical results are given for the dependence of macroscopic quantities on the electric field strength and on time and for the electron and phonon distribution functions. We compare our results to those of Monte Carlo simulations and with experiments.

  13. Simulation studies for operating electron beam ion trap at very low energy for disentangling edge plasma spectra

    SciTech Connect

    Jin Xuelong; Fei Zejie; Xiao Jun; Lu Di; Hutton, Roger; Zou Yaming

    2012-07-15

    Electron beam ion traps (EBITs) are very useful tools for disentanglement studies of atomic processes in plasmas. In order to assist studies on edge plasma spectroscopic diagnostics, a very low energy EBIT, SH-PermEBIT, has been set up at the Shanghai EBIT lab. In this work, simulation studies for factors which hinder an EBIT to operate at very low electron energies were made based on the Tricomp (Field Precision) codes. Longitudinal, transversal, and total kinetic energy distributions were analyzed for all the electron trajectories. Influences from the electron current and electron energy on the energy depression caused by the space charge are discussed. The simulation results show that although the energy depression is most serious along the center of the electron beam, the electrons in the outer part of the beam are more likely to be lost when an EBIT is running at very low energy. Using the simulation results to guide us, we successfully managed to reach the minimum electron beam energy of 60 eV with a beam transmission above 57% for the SH-PermEBIT. Ar and W spectra were measured from the SH-PermEBIT at the apparent electron beam energies (read from the voltage difference between the electron gun cathode and the central drift tube) of 60 eV and 1200 eV, respectively. The spectra are shown in this paper.

  14. Simulation studies for operating electron beam ion trap at very low energy for disentangling edge plasma spectra

    NASA Astrophysics Data System (ADS)

    Jin, Xuelong; Fei, Zejie; Xiao, Jun; Lu, Di; Hutton, Roger; Zou, Yaming

    2012-07-01

    Electron beam ion traps (EBITs) are very useful tools for disentanglement studies of atomic processes in plasmas. In order to assist studies on edge plasma spectroscopic diagnostics, a very low energy EBIT, SH-PermEBIT, has been set up at the Shanghai EBIT lab. In this work, simulation studies for factors which hinder an EBIT to operate at very low electron energies were made based on the Tricomp (Field Precision) codes. Longitudinal, transversal, and total kinetic energy distributions were analyzed for all the electron trajectories. Influences from the electron current and electron energy on the energy depression caused by the space charge are discussed. The simulation results show that although the energy depression is most serious along the center of the electron beam, the electrons in the outer part of the beam are more likely to be lost when an EBIT is running at very low energy. Using the simulation results to guide us, we successfully managed to reach the minimum electron beam energy of 60 eV with a beam transmission above 57% for the SH-PermEBIT. Ar and W spectra were measured from the SH-PermEBIT at the apparent electron beam energies (read from the voltage difference between the electron gun cathode and the central drift tube) of 60 eV and 1200 eV, respectively. The spectra are shown in this paper.

  15. Analysis of Electron and Antineutrino Energy Spectra from Fissile Samples under Irradiation based on Gross Theory of Beta-decay

    NASA Astrophysics Data System (ADS)

    Yoshida, T.; Tachibana, T.; Chiba, S.

    2016-06-01

    We applied the gross theory of β-decay to calculate the reactor electron and antineutrino ({{{bar ν }}{e}}) spectra emitted from 235,238U and 239,241Pu by summing up all the contributions from a large number of decaying fission-products (FPs). We make it clear what kinds of transition types and FP nuclides are important to shape the lepton spectra. After taking the ambiguity in the current data for fission yields and Qβ-values into account, we suggested a possibility that the high-energy part of the widely referred electron-spectra by Schreckenbach et al., almost only one experimental data set available now, might possibly be too low. Arguments on a special role of the odd(Z)-odd(N) nuclides and on the consistency between U-238 and other fissiles in the experimental data lead to the importance of a new and independent measurement of electron energy spectra which could be converted into the reactor {{{bar ν }}{e}} spectra.

  16. The Moving Lines on Electron Spectra as Charge Reflexes on Non-equilibrium States of Nanostructured Surfaces.

    PubMed

    Mishchuk, Oleg A

    2016-12-01

    The experimental results present the phenomenon of moving lines on electron spectra which are linked spatially and in time with the localization and durability of the processes of new surface producing in folds and grain boundaries. This effect was also realized for a thin-layer composite "organic on metal films on dielectric substrate" in modeling non-equilibrium conditions which are created by the intensive electron beam pulse impact. It was found that the nature of the inceptive adsorption layer, in addition to the metal film, determines the initial positions of moving lines on the spectra. The main accents in these investigations were in observations of appearance of the moving lines, dynamics of their displacements on the spectra, final stages when these lines vanished, and finding the general regularities between the spontaneous and induced events.

  17. The Moving Lines on Electron Spectra as Charge Reflexes on Non-equilibrium States of Nanostructured Surfaces

    NASA Astrophysics Data System (ADS)

    Mishchuk, Oleg A.

    2016-04-01

    The experimental results present the phenomenon of moving lines on electron spectra which are linked spatially and in time with the localization and durability of the processes of new surface producing in folds and grain boundaries. This effect was also realized for a thin-layer composite "organic on metal films on dielectric substrate" in modeling non-equilibrium conditions which are created by the intensive electron beam pulse impact. It was found that the nature of the inceptive adsorption layer, in addition to the metal film, determines the initial positions of moving lines on the spectra. The main accents in these investigations were in observations of appearance of the moving lines, dynamics of their displacements on the spectra, final stages when these lines vanished, and finding the general regularities between the spontaneous and induced events.

  18. The Moving Lines on Electron Spectra as Charge Reflexes on Non-equilibrium States of Nanostructured Surfaces.

    PubMed

    Mishchuk, Oleg A

    2016-12-01

    The experimental results present the phenomenon of moving lines on electron spectra which are linked spatially and in time with the localization and durability of the processes of new surface producing in folds and grain boundaries. This effect was also realized for a thin-layer composite "organic on metal films on dielectric substrate" in modeling non-equilibrium conditions which are created by the intensive electron beam pulse impact. It was found that the nature of the inceptive adsorption layer, in addition to the metal film, determines the initial positions of moving lines on the spectra. The main accents in these investigations were in observations of appearance of the moving lines, dynamics of their displacements on the spectra, final stages when these lines vanished, and finding the general regularities between the spontaneous and induced events. PMID:27083583

  19. He-like argon, chlorine and sulfur spectra measurement from an Electron Cyclotron Resonance Ion Trap

    NASA Astrophysics Data System (ADS)

    Trassinelli, M.; Boucard, S.; Covita, D. S.; Gotta, D.; Hirtl, A.; Indelicato, P.; LeBigot, É.-O.; dos Santos, J. M. F.; Simons, L. M.; Stingelin, L.; Veloso, J. F. C. A.; Wasser, A.; Zmeskal, J.

    2007-03-01

    We present a new measurement on X-ray spectroscopy of multicharged argon, chlorine and sulfur obtained with the Electron Cyclotron Resonance Ion Trap installed at the Paul Scherrer Institut (Villigen, Switzerland). For this purpose, we used a crystal spectrometer with a spherically bent crystal having an energy resolution of about 0.4 eV. High intensity Kα X-ray spectra were obtained from ions with one 1s hole ranging from almost neutral to heliumlike charge states. In particular we observed the 1s2s 3S1 → 1s2 1S0 M1 and 1s2p 3P2 → 1s2 1S0 M2 transitions in He-like argon, chlorine and sulfur with unprecedented statistics and resolution. The preliminary analysis presented here describes a new technique to measure precisely energy differences between transitions using a Johann-type Bragg spectrometer. A recent characterization of the spectrometer will allow for a drastic reduction of the systematic errors.

  20. Vibrational and electronic spectra of 2-nitrobenzanthrone: An experimental and computational study.

    PubMed

    Onchoke, Kefa K; Chaudhry, Saad N; Ojeda, Jorge J

    2016-01-15

    The environmental pollutant 2-nitrobenzanthrone (2-NBA) poses human health hazards, and is formed by atmospheric reactions of NOX gases with atmospheric particulates. Though its mutagenic effects have been studied in biological systems, its comprehensive spectroscopic experimental data are scarce. Thus, vibrational and optical spectroscopic analysis (UV-Vis, and fluorescence) of 2-NBA was studied using both experimental and density functional theory employing B3LYP method with 6-311+G(d,p) basis set. The scaled theoretical vibrational frequencies show good agreement to experiment to within ~5 cm(-1) and <20 cm(-1) for frequencies <1800 cm(-1) and 2700-3200 cm(-1), respectively. In addition, predictions of the DFT frequencies below 1800 cm(-1) yield an overall root mean square (RMS) of ±20.1 and ±20.6 cm(-1) for benzanthrone and 2-NBA, respectively. On the basis of normal coordinate analysis complete assignments of harmonic experimental infrared and Raman bands are made. The influence of the nitro group substitution upon the benzanthrone structure and symmetric CH vibrations, and electronic spectra is noted. This study is useful for the development of spectroscopy-mutagenicity relationships in nitrated polycyclic aromatic hydrocarbons.

  1. Vibrational and electronic spectra of 2-nitrobenzanthrone: An experimental and computational study

    NASA Astrophysics Data System (ADS)

    Onchoke, Kefa K.; Chaudhry, Saad N.; Ojeda, Jorge J.

    2016-01-01

    The environmental pollutant 2-nitrobenzanthrone (2-NBA) poses human health hazards, and is formed by atmospheric reactions of NOX gases with atmospheric particulates. Though its mutagenic effects have been studied in biological systems, its comprehensive spectroscopic experimental data are scarce. Thus, vibrational and optical spectroscopic analysis (UV-Vis, and fluorescence) of 2-NBA was studied using both experimental and density functional theory employing B3LYP method with 6-311 + G(d,p) basis set. The scaled theoretical vibrational frequencies show good agreement to experiment to within ~ 5 cm- 1 and < 20 cm- 1 for frequencies < 1800 cm- 1 and 2700-3200 cm- 1, respectively. In addition, predictions of the DFT frequencies below 1800 cm- 1 yield an overall root mean square (RMS) of ± 20.1 and ± 20.6 cm- 1 for benzanthrone and 2-NBA, respectively. On the basis of normal coordinate analysis complete assignments of harmonic experimental infrared and Raman bands are made. The influence of the nitro group substitution upon the benzanthrone structure and symmetric CH vibrations, and electronic spectra is noted. This study is useful for the development of spectroscopy-mutagenicity relationships in nitrated polycyclic aromatic hydrocarbons.

  2. Evaluation of super-resolution performance of the K2 electron-counting camera using 2D crystals of aquaporin-0.

    PubMed

    Chiu, Po-Lin; Li, Xueming; Li, Zongli; Beckett, Brian; Brilot, Axel F; Grigorieff, Nikolaus; Agard, David A; Cheng, Yifan; Walz, Thomas

    2015-11-01

    The K2 Summit camera was initially the only commercially available direct electron detection camera that was optimized for high-speed counting of primary electrons and was also the only one that implemented centroiding so that the resolution of the camera can be extended beyond the Nyquist limit set by the physical pixel size. In this study, we used well-characterized two-dimensional crystals of the membrane protein aquaporin-0 to characterize the performance of the camera below and beyond the physical Nyquist limit and to measure the influence of electron dose rate on image amplitudes and phases.

  3. Electronic and oscillation absorption spectra of blood plamsa at surgical diseases of thyroid gland

    NASA Astrophysics Data System (ADS)

    Guminetskiy, S. G.; Motrich, A. V.; Poliansky, I. Y.; Hyrla, Ya. V.

    2011-09-01

    The results of investigating the absorption spectra of blood plasma in the visible and infrared parts of spectra obtained using the techniques of spherical photometer and spectrophotometric complex "Specord IR75" are presented. The possibility of using these spectra for diagnoses the cases of diffuse toxic goiter and nodular goiter and control of treatment process in postsurgical period in the cases of thyroid gland surgery is estimated.

  4. Electronic and oscillation absorption spectra of blood plamsa at surgical diseases of thyroid gland

    NASA Astrophysics Data System (ADS)

    Guminetskiy, S. G.; Motrich, A. V.; Poliansky, I. Y.; Hyrla, Ya. V.

    2012-01-01

    The results of investigating the absorption spectra of blood plasma in the visible and infrared parts of spectra obtained using the techniques of spherical photometer and spectrophotometric complex "Specord IR75" are presented. The possibility of using these spectra for diagnoses the cases of diffuse toxic goiter and nodular goiter and control of treatment process in postsurgical period in the cases of thyroid gland surgery is estimated.

  5. Preparation of cultured cells using high-pressure freezing and freeze substitution for subsequent 2D or 3D visualization in the transmission electron microscope.

    PubMed

    Hawes, Philippa C

    2015-01-01

    Transmission electron microscopy (TEM) is an invaluable technique used for imaging the ultrastructure of samples and it is particularly useful when determining virus-host interactions at a cellular level. The environment inside a TEM is not favorable for biological material (high vacuum and high energy electrons). Also biological samples have little or no intrinsic electron contrast, and rarely do they naturally exist in very thin sheets, as is required for optimum resolution in the TEM. To prepare these samples for imaging in the TEM therefore requires extensive processing which can alter the ultrastructure of the material. Here we describe a method which aims to minimize preparation artifacts by freezing the samples at high pressure to instantaneously preserve ultrastructural detail, then rapidly substituting the ice and infiltrating with resin to provide a firm matrix which can be cut into thin sections for imaging. Thicker sections of this material can also be imaged and reconstructed into 3D volumes using electron tomography.

  6. 2D materials for nanophotonic devices

    NASA Astrophysics Data System (ADS)

    Xu, Renjing; Yang, Jiong; Zhang, Shuang; Pei, Jiajie; Lu, Yuerui

    2015-12-01

    Two-dimensional (2D) materials have become very important building blocks for electronic, photonic, and phononic devices. The 2D material family has four key members, including the metallic graphene, transition metal dichalcogenide (TMD) layered semiconductors, semiconducting black phosphorous, and the insulating h-BN. Owing to the strong quantum confinements and defect-free surfaces, these atomically thin layers have offered us perfect platforms to investigate the interactions among photons, electrons and phonons. The unique interactions in these 2D materials are very important for both scientific research and application engineering. In this talk, I would like to briefly summarize and highlight the key findings, opportunities and challenges in this field. Next, I will introduce/highlight our recent achievements. We demonstrated atomically thin micro-lens and gratings using 2D MoS2, which is the thinnest optical component around the world. These devices are based on our discovery that the elastic light-matter interactions in highindex 2D materials is very strong. Also, I would like to introduce a new two-dimensional material phosphorene. Phosphorene has strongly anisotropic optical response, which creates 1D excitons in a 2D system. The strong confinement in phosphorene also enables the ultra-high trion (charged exciton) binding energies, which have been successfully measured in our experiments. Finally, I will briefly talk about the potential applications of 2D materials in energy harvesting.

  7. From linear to cyclic oligoparaphenylenes: electronic and molecular changes traced in the vibrational Raman spectra and reformulation of the bond length alternation pattern.

    PubMed

    Peña-Alvarez, Miriam; Qiu, Lili; Taravillo, Mercedes; Baonza, Valentín G; Delgado, M Carmen Ruiz; Yamago, Shigeru; Jasti, Ramesh; Navarrete, Juan T López; Casado, Juan; Kertesz, Miklos

    2016-04-28

    Cyclic paraphenylenes, [n]CPPs, and linear paraphenylenes, [n]LPPs, formed by n benzenes, are investigated by Raman spectroscopy for n = 5 to 12 and density functional theory (DFT) for n = 4 to 20. The information on the experimental Raman frequencies and intensities, combined with DFT computations and reported X-ray diffraction structures, provides a consistent interpretation of the Raman spectra and allows establishing relevant structure-property trends. Structural and electronic effects such as benzene ring bending, inter-ring torsions, π-conjugation (aromaticity) and orbital energy gaps as a function of the linear elongation in [n]LPPs versus the macrocyclic curvature in [n]CPPs and of the molecular size (i.e., polymer limit) are systematically analyzed on the basis of the vibrational Raman properties. Changes in the BLA as an indicator of the degree of quinonoid character are analyzed and linked to the Effective Conjugation Coordinate (ECC) model. The BLA patterns involved in twisted and non-twisted conformations and in different species (bipolarons, quinonoid tautomers, and ECC active modes) are compared and their differences are discussed. This paper offers a unified interpretation of structural and electronic aspects in relation to the evolution from linear 1D π-systems to cyclic 2D structures.

  8. Electronic spectra of Fe3+ oxides and oxide hydroxides in the near IR to near UV.

    USGS Publications Warehouse

    Sherman, David M.; Waite, T.D.

    1985-01-01

    Optical absorption and diffuse reflectance spectra of several Fe2O3 and FeOOH polymorphs (hematite, maghemite, goethite, lepidocrocite) in the near-IR to near-UV spectral regions (2000-200 nm) are presented. The spectra consist primarily of Fe3+ ligand field and ligand-to-metal charge-transfer transitions.-J.A.Z.

  9. Independent-electron analysis of the x-ray spectra from single-electron capture in Ne10 + collisions with He, Ne, and Ar atoms

    NASA Astrophysics Data System (ADS)

    Leung, Anthony C. K.; Kirchner, Tom

    2015-09-01

    We present a theoretical study on the x-ray spectra from single-electron capture in 4.54 keV/amu Ne10 +-He, -Ne, and -Ar collisions. Single-particle capture probabilities were calculated using the two-center basis generator method within the independent electron model. In this framework we investigated the effects of a time-dependent screening potential that models target response on capture cross sections and x-ray spectra. Excellent agreement is shown with the previously measured relative cross sections and x-ray spectra and calculations based on the classical trajectory Monte Carlo method using the no-response single-particle electron capture probabilities in a multinomial single-electron capture analysis. Our results demonstrate the importance of using this consistent statistical analysis of single-electron capture within the independent electron model; a requirement that a previous calculation for the same collision problem using the two-center atomic-orbital close-coupling method may not have considered.

  10. Dynamics of intramolecular electron transfer reaction of FAD studied by magnetic field effects on transient absorption spectra.

    PubMed

    Murakami, Masaaki; Maeda, Kiminori; Arai, Tatsuo

    2005-07-01

    The kinetics of intermediates generated from intramolecular electron-transfer reaction by photo irradiation of the flavin adenine dinucleotide (FAD) molecule was studied by a magnetic field effect (MFE) on transient absorption (TA) spectra. Existence time of MFE and MFE action spectra have a strong dependence on the pH of solutions. The MFE action spectra have indicated the existence of interconversion between the radical pair and the cation form of the triplet excited state of flavin part. All rate constants of the triplet and the radical pair were determined by analysis of the MFE action spectra and decay kinetics of TA. The obtained values for the interconversion indicate that the formation of cation radical promotes the back electron-transfer reaction to the triplet excited state. Further, rate constants of spin relaxation and recombination have been studied by the time profiles of MFE at various pH. The drastic change of those two factors has been obtained and can be explained by SOC (spin-orbit coupling) induced back electron-transfer promoted by the formation of a stacking conformation at pH > 2.5.

  11. Non-equilibrium ionization by a periodic electron beam. I. Synthetic coronal spectra and implications for interpretation of observations

    NASA Astrophysics Data System (ADS)

    Dzifčáková, E.; Dudík, J.; Mackovjak, Š.

    2016-05-01

    Context. Coronal heating is currently thought to proceed via the mechanism of nanoflares, small-scale and possibly recurring heating events that release magnetic energy. Aims: We investigate the effects of a periodic high-energy electron beam on the synthetic spectra of coronal Fe ions. Methods: Initially, the coronal plasma is assumed to be Maxwellian with a temperature of 1 MK. The high-energy beam, described by a κ-distribution, is then switched on every period P for the duration of P/ 2. The periods are on the order of several tens of seconds, similar to exposure times or cadences of space-borne spectrometers. Ionization, recombination, and excitation rates for the respective distributions are used to calculate the resulting non-equilibrium ionization state of Fe and the instantaneous and period-averaged synthetic spectra. Results: Under the presence of the periodic electron beam, the plasma is out of ionization equilibrium at all times. The resulting spectra averaged over one period are almost always multithermal if interpreted in terms of ionization equilibrium for either a Maxwellian or a κ-distribution. Exceptions occur, however; the EM-loci curves appear to have a nearly isothermal crossing-point for some values of κs. The instantaneous spectra show fast changes in intensities of some lines, especially those formed outside of the peak of the respective EM(T) distributions if the ionization equilibrium is assumed. Movies 1-5 are available in electronic form at http://www.aanda.org

  12. Electronic structure and intersubband magnetoabsorption spectra of CdSe/CdS core-shell nanowires

    NASA Astrophysics Data System (ADS)

    Xiong, Wen

    2016-10-01

    The electronic structures of CdSe/CdS core-shell nanowires are calculated based on the effective-mass theory, and it is found that the hole states in CdSe/CdS core-shell nanowires are strongly mixed, which are very different from the hole states in CdSe or CdS nanowires. In addition, we find the three highest hole states at the Γ point are almost localized in the CdSe core and the energies of the hole states in CdSe/CdS core-shell nanowires can be enhanced greatly when the core radius Rc increases and the total radius R is fixed. The degenerate hole states are split by the magnetic field, and the split energies will increase when |Jh | increases from 1/2 to 7/2, while they are almost not influenced by the change of the core radius Rc. The absorption spectra of CdSe/CdS core-shell nanowires at the Γ point are also studied in the magnetic field when the temperature T is considered, and we find there are only two peaks will arise if the core radius Rc and the temperature T increase. The intensity of each optical absorption can be considerably enhanced by increasing the core radius Rc when the temperature T is fixed, it is due to the increase of their optical transition matrix element. Meanwhile, the intensity of each optical absorption can be decreased when the temperature T increases and the core radius Rc is fixed, and this is because the Fermi-Dirac distribution function of the corresponding hole states will increase as the increase of the temperature T.

  13. DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid

    NASA Astrophysics Data System (ADS)

    Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

    2015-02-01

    The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule.

  14. DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid.

    PubMed

    Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

    2015-02-25

    The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm(-1) and 4000-50 cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule.

  15. DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid.

    PubMed

    Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

    2015-02-25

    The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm(-1) and 4000-50 cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule. PMID:25262144

  16. First-principles calculation of electronic spectra of light-harvesting complex II.

    PubMed

    König, Carolin; Neugebauer, Johannes

    2011-06-14

    We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent density functional theory (TDDFT) approach based on the frozen density embedding (FDE) method we are able to determine site energies and electronic couplings separately in a systematic way. This approach allows us to treat much larger systems in a quantum chemical way than would be feasible with a conventional density functional theory. Based on this method, we have simulated a series of mutagenesis experiments to investigate the effect of a lack of one pigment in the chlorophyll network on the excitation properties of the other pigments. From these calculations, we can conclude that conformational changes within the chlorophyll molecules, direct interactions with neighboring residues, and interactions with other chlorophyll pigments can lead to non-negligible changes in excitation energies. All of these factors are important when site energies shall be calculated with high accuracy. Moreover, the redistribution of the oscillator strengths due to exciton coupling has a large impact on the calculated absorption spectra. This indicates that modeling mutagenesis experiments requires us to consider the entire set of chlorophyll molecules in the wild type and in the mutant, rather than just considering the missing chlorophyll pigment. An analysis of the mixing of particular excitations and the coupling elements in the FDEc calculation indicates that some pigments in the chlorophyll network act as bridges which mediate the interaction between other pigments. These bridges are also supported by the calculations on the "mutants" lacking the bridging pigment.

  17. Charge Prediction Machine: A tool for inferring precursor charge states of Electron Transfer Dissociation tandem mass spectra

    PubMed Central

    Carvalho, Paulo C; Cociorva, Daniel; Wong, Catherine; Carvalho, Maria da Gloria da C; Barbosa, Valmir C; Yates, John R

    2010-01-01

    Electron Transfer Dissociation (ETD) can dissociate highly charged ions. Efficient analysis of ions dissociated with ETD requires accurate determination of charge states for calculation of molecular weight. We created an algorithm to assign the charge state of ions often used for ETD. The program, Charge Prediction Machine (CPM), uses Bayesian decision theory to account for different charge reduction processes encountered in ETD, and can also handle multiplex spectra. CPM correctly assigned charge states to 98% of the 13,097 MS2 spectra from a combined dataset of four experiments. In a comparison between CPM and a competing program, Charger (ThermoFisher), CPM produced half the mistakes. PMID:19203245

  18. Transient 2D IR spectroscopy of charge injection in dye-sensitized nanocrystalline thin films.

    PubMed

    Xiong, Wei; Laaser, Jennifer E; Paoprasert, Peerasak; Franking, Ryan A; Hamers, Robert J; Gopalan, Padma; Zanni, Martin T

    2009-12-23

    We use nonlinear 2D IR spectroscopy to study TiO(2) nanocrystalline thin films sensitized with a Re dye. We find that the free electron signal, which often obscures the vibrational features in the transient absorption spectrum, is not observed in the 2D IR spectra. Its absence allows the vibrational features of the dye to be much better resolved than with the typical IR absorption probe. We observe multiple absorption bands but no cross peaks in the 2D IR spectra, which indicates that the dyes have at least three conformations. Furthermore, by using a pulse sequence in which we initiate electron transfer in the middle of the infrared pulse train, we are able to assign the excited state features by correlating them to the ground state vibrational modes and determine that the three conformations have different time scales and cross sections for electron injection. 2D IR spectroscopy is proving to be very useful in disentangling overlapping structural distributions in biological and chemical physics processes. These experiments demonstrate that nonlinear infrared probes are also a powerful new tool for studying charge transfer at interfaces.

  19. Calculation of vibrational and electronic excited state absorption spectra of arsenic-water complexes using density functional theory

    NASA Astrophysics Data System (ADS)

    Huang, L.; Lambrakos, S. G.; Shabaev, A.; Massa, L.

    2016-05-01

    Calculations are presented of vibrational and electronic excited-state absorption spectra for As-H2O complexes using density function theory (DFT) and time-dependent density functional theory (TD-DFT). DFT and TD-DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR and UV-visible ranges. The absorption spectrum corresponding to excitation states of As-H2O complexes consisting of relatively small numbers of water molecules should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT and TD-DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements and other types of theory based calculations. The DFT software GAUSSIAN was used for the calculations of excitation states presented here.

  20. Soft-X-ray spectra of highly charged Os, Bi, Th, and U ions in an electron beam ion trap

    SciTech Connect

    Trabert, E; Beiersdorfer, P; Fournier, K B; Chen, M H

    2004-12-03

    Systematic variation of the electron-beam energy in an electron-beam ion trap has been employed to produce soft-X-ray spectra of Os, Bi, Th, and U with highest charge states ranging up to Ni-like ions. Guided by relativistic atomic structure calculations, the strongest lines have been identified with {Delta}n = 0 (n = 4 to n' = 4) transitions in Rb- to Cu-like ions. The rather weak 4p-4d transitions are much less affected by QED contributions than the dominant 4s-4p transitions. Our wavelength measurements consequently provide benchmarks with and (almost) without QED. Because the radiative corrections are not very sensitive to the number of electrons in the valence shell, our data, moreover, provide benchmarks for the evaluation of electron-electron interactions.

  1. Internal Photoemission Spectroscopy of 2-D Materials

    NASA Astrophysics Data System (ADS)

    Nguyen, Nhan; Li, Mingda; Vishwanath, Suresh; Yan, Rusen; Xiao, Shudong; Xing, Huili; Cheng, Guangjun; Hight Walker, Angela; Zhang, Qin

    Recent research has shown the great benefits of using 2-D materials in the tunnel field-effect transistor (TFET), which is considered a promising candidate for the beyond-CMOS technology. The on-state current of TFET can be enhanced by engineering the band alignment of different 2D-2D or 2D-3D heterostructures. Here we present the internal photoemission spectroscopy (IPE) approach to determine the band alignments of various 2-D materials, in particular SnSe2 and WSe2, which have been proposed for new TFET designs. The metal-oxide-2-D semiconductor test structures are fabricated and characterized by IPE, where the band offsets from the 2-D semiconductor to the oxide conduction band minimum are determined by the threshold of the cube root of IPE yields as a function of photon energy. In particular, we find that SnSe2 has a larger electron affinity than most semiconductors and can be combined with other semiconductors to form near broken-gap heterojunctions with low barrier heights which can produce a higher on-state current. The details of data analysis of IPE and the results from Raman spectroscopy and spectroscopic ellipsometry measurements will also be presented and discussed.

  2. Glitter in a 2D monolayer.

    PubMed

    Yang, Li-Ming; Dornfeld, Matthew; Frauenheim, Thomas; Ganz, Eric

    2015-10-21

    We predict a highly stable and robust atomically thin gold monolayer with a hexagonal close packed lattice stabilized by metallic bonding with contributions from strong relativistic effects and aurophilic interactions. We have shown that the framework of the Au monolayer can survive 10 ps MD annealing simulations up to 1400 K. The framework is also able to survive large motions out of the plane. Due to the smaller number of bonds per atom in the 2D layer compared to the 3D bulk we observe significantly enhanced energy per bond (0.94 vs. 0.52 eV per bond). This is similar to the increase in bond strength going from 3D diamond to 2D graphene. It is a non-magnetic metal, and was found to be the global minima in the 2D space. Phonon dispersion calculations demonstrate high kinetic stability with no negative modes. This 2D gold monolayer corresponds to the top monolayer of the bulk Au(111) face-centered cubic lattice. The close-packed lattice maximizes the aurophilic interactions. We find that the electrons are completely delocalized in the plane and behave as 2D nearly free electron gas. We hope that the present work can inspire the experimental fabrication of novel free standing 2D metal systems.

  3. iSpectra: An Open Source Toolbox For The Analysis of Spectral Images Recorded on Scanning Electron Microscopes.

    PubMed

    Liebske, Christian

    2015-08-01

    iSpectra is an open source and system-independent toolbox for the analysis of spectral images (SIs) recorded on energy-dispersive spectroscopy (EDS) systems attached to scanning electron microscopes (SEMs). The aim of iSpectra is to assign pixels with similar spectral content to phases, accompanied by cumulative phase spectra with superior counting statistics for quantification. Pixel-to-phase assignment starts with a threshold-based pre-sorting of spectra to create groups of pixels with identical elemental budgets, similar to a method described by van Hoek (2014). Subsequent merging of groups and re-assignments of pixels using elemental or principle component histogram plots enables the user to generate chemically and texturally plausible phase maps. A variety of standard image processing algorithms can be applied to groups of pixels to optimize pixel-to-phase assignments, such as morphology operations to account for overlapping excitation volumes over pixels located at phase boundaries. iSpectra supports batch processing and allows pixel-to-phase assignments to be applied to an unlimited amount of SIs, thus enabling phase mapping of large area samples like petrographic thin sections. PMID:26165853

  4. iSpectra: An Open Source Toolbox For The Analysis of Spectral Images Recorded on Scanning Electron Microscopes.

    PubMed

    Liebske, Christian

    2015-08-01

    iSpectra is an open source and system-independent toolbox for the analysis of spectral images (SIs) recorded on energy-dispersive spectroscopy (EDS) systems attached to scanning electron microscopes (SEMs). The aim of iSpectra is to assign pixels with similar spectral content to phases, accompanied by cumulative phase spectra with superior counting statistics for quantification. Pixel-to-phase assignment starts with a threshold-based pre-sorting of spectra to create groups of pixels with identical elemental budgets, similar to a method described by van Hoek (2014). Subsequent merging of groups and re-assignments of pixels using elemental or principle component histogram plots enables the user to generate chemically and texturally plausible phase maps. A variety of standard image processing algorithms can be applied to groups of pixels to optimize pixel-to-phase assignments, such as morphology operations to account for overlapping excitation volumes over pixels located at phase boundaries. iSpectra supports batch processing and allows pixel-to-phase assignments to be applied to an unlimited amount of SIs, thus enabling phase mapping of large area samples like petrographic thin sections.

  5. All-electron first-principles GW+Bethe-Salpeter calculation for optical absorption spectra of sodium clusters

    SciTech Connect

    Noguchi, Yoshifumi; Ohno, Kaoru

    2010-04-15

    The optical absorption spectra of sodium clusters (Na{sub 2n}, n{<=} 4) are calculated by using an all-electron first-principles GW+Bethe-Salpeter method with the mixed-basis approach within the Tamm-Dancoff approximation. In these small systems, the excitonic effect strongly affects the optical properties due to the confinement of exciton in the small system size. The present state-of-the-art method treats the electron-hole two-particle Green's function by incorporating the ladder diagrams up to the infinite order and therefore takes into account the excitonic effect in a good approximation. We check the accuracy of the present method by comparing the resulting spectra with experiments. In addition, the effect of delocalization in particular in the lowest unoccupied molecular orbital in the GW quasiparticle wave function is also discussed by rediagonalizing the Dyson equation.

  6. Quantum Chemical Study of the Reaction of C+ with Interstellar Ice: Predictions of Vibrational and Electronic Spectra of Reaction Products

    NASA Astrophysics Data System (ADS)

    Woon, David E.

    2015-06-01

    The C+ cation (CII) is the dominant form of carbon in diffuse clouds and an important tracer for star formation in molecular clouds. We studied the low energy deposition of C+ on ice using density functional theory calculations on water clusters as large as 18 H2O. Barrierless reactions occur with water to form two dominant sets of products: HOC + H3O+ and CO- + 2H3O+. In order to provide testable predictions, we have computed both vibrational and electronic spectra for pure ice and processed ice clusters. While vibrational spectroscopy is expected to be able to discern that C+ has reacted with ice by the addition of H3O+ features not present in pure ice, it does not provided characteristic bands that would discern between HOC and CO-. On the other hand, predictions of electronic spectra suggest that low energy absorptions may occur for CO- and not HOC, making it possible to distinguish one product from the other.

  7. Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2

    NASA Astrophysics Data System (ADS)

    Kovács, Attila; Infante, Ivan

    2015-08-01

    The electronic spectra of neutral NpO and NpO2 as well as of their mono- (NpO+, NpO2+) and dications (NpO2+, NpO22+) were studied using multiconfigurational relativistic quantum chemical calculations at the complete active space self-consistent field/CASPT2 level of theory taking into account spin-orbit coupling. The active space included 16 orbitals: all the 7s, 6d, and 5f orbitals of neptunium together with selected orbitals of oxygen. The vertical excitation energies on the ground state geometries have been computed up to ca. 35 000 cm-1. The gas-phase electronic spectra were evaluated on the basis of the computed Einstein coefficients at 298 K and 3000 K. The computed vertical transition energies show good agreement with previous condensed-phase results on NpO2+ and NpO22+.

  8. Sub-Doppler electronic spectra of the benzene-(He)n complexes

    NASA Astrophysics Data System (ADS)

    Hayashi, Masato; Ohshima, Yasuhiro

    2013-06-01

    Excitation spectra of the benzene-(He)n (n = 1 and 2) van der Waals complexes in the vicinity of the S1 ← S0601 vibronic transition of the monomer were recorded by utilizing mass-selectivetwo-color resonance-enhanced two-photon ionization. Pulsed expansion with the stagnation pressure of 80 bar was incorporated for efficient formation of the most weakly bound aromatic complexes and extensive adiabatic cooling with the rotational temperature of <0.5 K. Sub-Doppler resolution yielding the line width of 250 MHz was realized in the collimated molecular beam by employing near Fourier-transform-limited ultraviolet pulses for the S1 ← S0 excitation. The observed transition frequencies were fitted to the conventional symmetric-top Hamiltonian with a standard deviation of <30 MHz, to derive the molecular constants with accuracy improved by a factor of 50 than those reported previously. The determined rotational constants set the distance of the He atom from the benzene ring to be: 3.602 ± 0.009 Å in the S0 state of the complex with n = 1. The distance is even larger than those of the analogous systems, i.e., benzene-Ne and -Ar, and this apparent anomaly is discussed with the recent theoretical results based on high-level quantum mechanical calculation coupled with the numerical solution of the 3D eigenvalue problem. The electronic excitation induces the increase by 0.063 ± 0.012 Å, as opposed to the contraction of other benzene-rare gas complexes. The distance and the change for n = 2 are almost the same (3.596 ± 0.006 Å and 0.067 ± 0.009 Å) as those for n = 1. We also recorded the excitation spectrum of the n = 1 complex with the mono 13C-substituted benzene molecule. The asymmetric substitution lifts the degeneracy of the S1 61 state in the benzene molecule, and two vibronic bands located nearby to each other were observed for the complex.

  9. pH-Induced changes in electronic absorption and fluorescence spectra of phenazine derivatives

    NASA Astrophysics Data System (ADS)

    Ryazanova, O. A.; Voloshin, I. M.; Makitruk, V. L.; Zozulya, V. N.; Karachevtsev, V. A.

    2007-04-01

    The visible electronic absorption and fluorescence spectra as well as fluorescence polarization degrees of imidazo-[4,5-d]-phenazine (F1), 2-methylimidazo-[4,5-d]-phenazine (F2), 2-trifluoridemethylimidazo-[4,5-d]-phenazine (F3), 1,2,3-triazole-[4,5-d]-phenazine (F4) and their glycosides, imidazo-[4,5-d]-phenazine-N1-β- D-ribofuranoside (F1rib), 1,2,3-triazole-[4,5-d]-phenazine-N1-β- D-glucopyranoside (F4gl), were investigated in aqueous buffered solutions over the pH range of 0-12, where the spectral transformations were found to be reversible. The effects of protonation and deprotonation on spectral properties of these dyes were studied. We have determined the ranges of pH, where individual ionic species are predominant. In aqueous buffered solutions the fluorescence was found only for neutral species of F1, F1rib, F2, and F4gl dyes, whereas for the ionic forms of these dyes, as well as for F3 and F4 ones, the fluorescence has not been detected. The concentrational deprotonation p Ka values were evaluated from experimental data. It was shown that donor-acceptor properties of the substituent group in the second position of the pentagonal ring substantially affect the values of the deprotonation constants and the character of protonation for chromophore. The substitution of a hydrogen atom in the NH-group by the sugar residue blocks the formation of the anionic species, and results in enhancement of the dye emission intensity. The steep emission dependence for F1 and F1rib over pH range of 0-7 with intensities ratio of IpH 7/ IpH 1 = 60 allows us to propose them as possible indicator dyes in luminescence based pH sensors for investigation of processes accompanied by acidification, e.g. as gastric pH-sensors. A comparative analysis of the studied dyes has shown that F4gl is the most promising compound to be used as a fluorescent probe for investigation of molecular hybridization of nucleic acids.

  10. Controlled Confinement of Half-metallic 2D Electron Gas in BaTiO3/Ba2FeReO6/BaTiO3 Heterostructures: A First-principles Study

    NASA Astrophysics Data System (ADS)

    Saha-Dasgupta, Tanusri; Baidya, Santu; Waghmare, Umesh; Paramekanti, Arun

    Using density functional theory calculations, we establish that the half-metallicity of bulk Ba2FeReO6 survives down i to 1 nm thickness in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures grown along the (001) and (111) directions. The confinement of the two-dimensional (2D) electron gas in this quantum well structure arises from the suppressed hybridization between Re/Fe d states and unoccupied Ti d states, and it is further strengthened by polar fields for the (111) direction. This mechanism, distinct from the polar catastrophe, leads to an order of magnitude stronger confinement of the 2D electron gas than that at the LaAlO3/SrTiO3 interface. We further show low-energy bands of (111) heterostructure display nontrivial topological character. Our work opens up the possibility of realizing ultra-thin spintronic devices. Journal Ref: Phys. Rev. B 92, 161106(R) (2015) S.B. and T.S.D thank Department of Science and Technology, India for the support through Thematic Unit of Excellence. AP was supported by NSERC (Canada).

  11. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan

    2013-06-01

    Two approximations in the Tamm-Dancoff density functional theory approach (TDA-DFT) to electronically excited states are proposed which allow routine computations for electronic ultraviolet (UV)- or circular dichroism (CD) spectra of molecules with 500-1000 atoms. Speed-ups compared to conventional time-dependent DFT (TD-DFT) treatments of about two to three orders of magnitude in the excited state part at only minor loss of accuracy are obtained. The method termed sTDA ("s" for simplified) employs atom-centered Löwdin-monopole based two-electron repulsion integrals with the asymptotically correct 1/R behavior and perturbative single excitation configuration selection. It is formulated generally for any standard global hybrid density functional with given Fock-exchange mixing parameter ax. The method performs well for two standard benchmark sets of vertical singlet-singlet excitations for values of ax in the range 0.2-0.6. The mean absolute deviations from reference data are only 0.2-0.3 eV and similar to those from standard TD-DFT. In three cases (two dyes and one polypeptide), good mutual agreement between the electronic spectra (up to 10-11 eV excitation energy) from the sTDA method and those from TD(A)-DFT is obtained. The computed UV- and CD-spectra of a few typical systems (e.g., C60, two transition metal complexes, [7]helicene, polyalanine, a supramolecular aggregate with 483 atoms and about 7000 basis functions) compare well with corresponding experimental data. The method is proposed together with medium-sized double- or triple-zeta type atomic-orbital basis sets as a quantum chemical tool to investigate the spectra of huge molecular systems at a reliable DFT level.

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

    NASA Technical Reports Server (NTRS)

    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.

  13. Energy of the quasi-free electron in H{sub 2}, D{sub 2}, and O{sub 2}: Probing intermolecular potentials within the local Wigner-Seitz model

    SciTech Connect

    Evans, C. M. Krynski, Kamil; Streeter, Zachary; Findley, G. L.

    2015-12-14

    We present for the first time the quasi-free electron energy V{sub 0}(ρ) for H{sub 2}, D{sub 2}, and O{sub 2} from gas to liquid densities, on noncritical isotherms and on a near critical isotherm in each fluid. These data illustrate the ability of field enhanced photoemission (FEP) to determine V{sub 0}(ρ) accurately in strongly absorbing fluids (e.g., O{sub 2}) and fluids with extremely low critical temperatures (e.g., H{sub 2} and D{sub 2}). We also show that the isotropic local Wigner-Seitz model for V{sub 0}(ρ) — when coupled with thermodynamic data for the fluid — can yield optimized parameters for intermolecular potentials, as well as zero kinetic energy electron scattering lengths.

  14. Small-angle shubnikov-de haas measurements in a 2D electron system: the effect of a strong In-plane magnetic field

    PubMed

    Vitkalov; Zheng; Mertes; Sarachik; Klapwijk

    2000-09-01

    Measurements in magnetic fields applied at small angles relative to the electron plane in silicon MOSFETs indicate a factor of 2 increase of the frequency of Shubnikov-de Haas oscillations at H>H(sat). This signals the onset of full spin polarization above H(sat), the parallel field above which the resistivity saturates to a constant value. For H

  15. A quantum dynamical comparison of the electronic couplings derived from quantum electrodynamics and Förster theory: application to 2D molecular aggregates

    NASA Astrophysics Data System (ADS)

    Frost, James E.; Jones, Garth A.

    2014-11-01

    The objective of this study is to investigate under what circumstances Förster theory of electronic (resonance) energy transfer breaks down in molecular aggregates. This is achieved by simulating the dynamics of exciton diffusion, on the femtosecond timescale, in molecular aggregates using the Liouville-von Neumann equation of motion. Specifically the focus of this work is the investigation of both spatial and temporal deviations between exciton dynamics driven by electronic couplings calculated from Förster theory and those calculated from quantum electrodynamics. The quantum electrodynamics (QED) derived couplings contain medium- and far-zone terms that do not exist in Förster theory. The results of the simulations indicate that Förster coupling is valid when the dipole centres are within a few nanometres of one another. However, as the distance between the dipole centres increases from 2 nm to 10 nm, the intermediate- and far-zone coupling terms play non-negligible roles and Förster theory begins to break down. Interestingly, the simulations illustrate how contributions to the exciton dynamics from the intermediate- and far-zone coupling terms of QED are quickly washed-out by the near-zone mechanism of Förster theory for lattices comprising closely packed molecules. On the other hand, in the case of sparsely packed arrays, the exciton dynamics resulting from the different theories diverge within the 100 fs lifetime of the trajectories. These results could have implications for the application of spectroscopic ruler techniques as well as design principles relating to energy harvesting materials.

  16. Measurement of the high energy component of the x-ray spectra in the VENUS electron cyclotron resonance ion source.

    PubMed

    Leitner, D; Benitez, J Y; Lyneis, C M; Todd, D S; Ropponen, T; Ropponen, J; Koivisto, H; Gammino, S

    2008-03-01

    High performance electron cyclotron resonance (ECR) ion sources, such as VENUS (Versatile ECR for NUclear Science), produce large amounts of x-rays. By studying their energy spectra, conclusions can be drawn about the electron heating process and the electron confinement. In addition, the bremsstrahlung from the plasma chamber is partly absorbed by the cold mass of the superconducting magnet, adding an extra heat load to the cryostat. Germanium or NaI detectors are generally used for x-ray measurements. Due to the high x-ray flux from the source, the experimental setup to measure bremsstrahlung spectra from ECR ion sources is somewhat different from that for the traditional nuclear physics measurements these detectors are generally used for. In particular, the collimation and background shielding can be problematic. In this paper, we will discuss the experimental setup for such a measurement, the energy calibration and background reduction, the shielding of the detector, and collimation of the x-ray flux. We will present x-ray energy spectra and cryostat heating rates depending on various ion source parameters, such as confinement fields, minimum B-field, rf power, and heating frequency. PMID:18377002

  17. Microsolvation in superfluid helium droplets studied by the electronic spectra of six porphyrin derivatives and one chlorine compound.

    PubMed

    Riechers, R; Pentlehner, D; Slenczka, A

    2013-06-28

    After almost two decades of high resolution molecular spectroscopy in superfluid helium droplets, the understanding of microsolvation is still the subject of intense experimental and theoretical research. According to the published spectroscopic work including microwave, infrared, and electronic spectroscopy, the latter appears to be particularly promising to study microsolvation because of the appearance of pure molecular transitions and spectrally separated phonon wings. Instead of studying the very details of the influence of the helium environment for one particular dopant molecule as previously done for phthalocyanine, the present study compares electronic spectra of a series of non-polar porphyrin derivatives when doped into helium droplets consisting of 10(4)-10(5) helium atoms. Thereby, we focus on the helium-induced fine structure, as revealed most clearly at the corresponding electronic origin. The interpretation and the assignment of particular features obtained in the fluorescence excitation spectra are based on additional investigations of dispersed emission spectra and of the saturation behavior. Besides many dopant-specific results, the experimental study provides strong evidence for a particular triple peak feature representing the characteristic signature of helium solvation for all seven related dopant species.

  18. Study of electron transition energies between anions and cations in spinel ferrites using differential UV-vis absorption spectra

    NASA Astrophysics Data System (ADS)

    Xue, L. C.; Wu, L. Q.; Li, S. Q.; Li, Z. Z.; Tang, G. D.; Qi, W. H.; Ge, X. S.; Ding, L. L.

    2016-07-01

    It is very important to determine electron transition energies (Etr) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV-vis absorption spectra using the curve (αhν)2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV-vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (Etr) between the anions and cations, Fe2+ and Fe3+ at the (A) and [B] sites and Ni2+ at the [B] sites for the (A)[B]2O4 spinel ferrite samples CoxNi0.7-xFe2.3O4 (0.0≤x≤0.3), CrxNi0.7Fe2.3-xO4 (0.0≤x≤0.3) and Fe3O4. We suggest that the differential UV-vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

  19. Measurement of the high energy component of the x-ray spectra in the VENUS electron cyclotron resonance ion source

    SciTech Connect

    Leitner, D.; Benitez, J. Y.; Lyneis, C. M.; Todd, D. S.; Ropponen, T.; Ropponen, J.; Koivisto, H.; Gammino, S.

    2008-03-15

    High performance electron cyclotron resonance (ECR) ion sources, such as VENUS (Versatile ECR for NUclear Science), produce large amounts of x-rays. By studying their energy spectra, conclusions can be drawn about the electron heating process and the electron confinement. In addition, the bremsstrahlung from the plasma chamber is partly absorbed by the cold mass of the superconducting magnet, adding an extra heat load to the cryostat. Germanium or NaI detectors are generally used for x-ray measurements. Due to the high x-ray flux from the source, the experimental setup to measure bremsstrahlung spectra from ECR ion sources is somewhat different from that for the traditional nuclear physics measurements these detectors are generally used for. In particular, the collimation and background shielding can be problematic. In this paper, we will discuss the experimental setup for such a measurement, the energy calibration and background reduction, the shielding of the detector, and collimation of the x-ray flux. We will present x-ray energy spectra and cryostat heating rates depending on various ion source parameters, such as confinement fields, minimum B-field, rf power, and heating frequency.

  20. Double photoexcitation involving 2p and 4f electrons in L3 -edge x-ray absorption spectra of protactinium

    NASA Astrophysics Data System (ADS)

    Hennig, Christoph; Le Naour, Claire; Auwer, Christophe Den

    2008-06-01

    The L3 -edge x-ray absorption spectrum of Pa(V) fluoride in aqueous solution show clear evidence for the double photoexcitation involving 2p and 4f electrons. A comparison with the [2p4f] double-electron excitations observed in the L3 -edge x-ray absorption spectra of other actinides (thorium, uranium, neptunium, plutonium, and americium) indicates a monotonic increase in the excitation energy. The sharp edgelike structure of the multielectron excitation reveals the origin of a shake-up channel.

  1. Effects of Incident Electron Fluence and Energy on the Election Yield Curves and Emission Spectra of Dielectrics

    NASA Technical Reports Server (NTRS)

    Sim, Alec; Dennison, J. R.; Thomson, Clint

    2005-01-01

    We present an experimental study of evolution of electron emission yields and spectra as a result of internal charge build up due to electron dose. Reliable total, backscattered and secondary yield curves and electron emission spectra for un-charged insulators using a low fluence, pulsed electron beam (= or < 5 microsec at = or < 3 nA/sq mm or = or < 10(exp 5) e/sq mm per pulse) with low energy electron and UV flooding to neutralize the charging between pulses. Quantifiable changes in yield curves are observed due to < 100 fC/sq mm fluences for several excellent dielectric thin film materials. We find good agreement with a phenomenological argument based on insulator charging predicted by the yield curve; this includes an approximately linear decrease in the magnitude of the yield as incident energies approach the crossover energies and an exponential decrease in yield as accumulated internal charge reduces the landing energy to asymptotically approach a steady state surface charge and unity yield. We also find that the exponential decay of yield curves with fluence exhibit an energy dependent decay constant, alpha(E), over a broad range of incident energies below, between and above the crossover energies. Finally, we present some preliminary physics-based models for this energy dependence and attempt to relate our charging measurements to knowledge of how charge is deposited within the insulator, the mechanisms for charge trapping and transport, and how the profile of trapped charge affects the transport and emission of charges from insulators.

  2. Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium.

    PubMed

    Maiuri, Margherita; Réhault, Julien; Carey, Anne-Marie; Hacking, Kirsty; Garavelli, Marco; Lüer, Larry; Polli, Dario; Cogdell, Richard J; Cerullo, Giulio

    2015-06-01

    We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET between the Spx and the B890 bacterio-chlorophyll (BChl), whose Qx and Qy transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S2 of the Spx towards the Qx state of the B890, and (iii) the internal conversion from Qx to Qy within the B890. PMID:26049453

  3. Collective electronic excitations in the ultra violet regime in 2-D and 1-D carbon nanostructures achieved by the addition of foreign atoms

    PubMed Central

    Bangert, U.; Pierce, W.; Boothroyd, C.; Pan, C.-T.; Gwilliam, R.

    2016-01-01

    Plasmons in the visible/UV energy regime have attracted great attention, especially in nano-materials, with regards to applications in opto-electronics and light harvesting; tailored enhancement of such plasmons is of particular interest for prospects in nano-plasmonics. This work demonstrates that it is possible, by adequate doping, to create excitations in the visible/UV regime in nano-carbon materials, i.e., carbon nanotubes and graphene, with choice of suitable ad-atoms and dopants, which are introduced directly into the lattice by low energy ion implantation or added via deposition by evaporation. Investigations as to whether these excitations are of collective nature, i.e., have plasmonic character, are carried out via DFT calculations and experiment-based extraction of the dielectric function. They give evidence of collective excitation behaviour for a number of the introduced impurity species, including K, Ag, B, N, and Pd. It is furthermore demonstrated that such excitations can be concentrated at nano-features, e.g., along nano-holes in graphene through metal atoms adhering to the edges of these holes. PMID:27271352

  4. Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium.

    PubMed

    Maiuri, Margherita; Réhault, Julien; Carey, Anne-Marie; Hacking, Kirsty; Garavelli, Marco; Lüer, Larry; Polli, Dario; Cogdell, Richard J; Cerullo, Giulio

    2015-06-01

    We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET between the Spx and the B890 bacterio-chlorophyll (BChl), whose Qx and Qy transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S2 of the Spx towards the Qx state of the B890, and (iii) the internal conversion from Qx to Qy within the B890.

  5. Microwave polarization angle study of the radiation-induced magnetoresistance oscillations in the GaAs/AlGaAs 2D electron system under dc current bias

    NASA Astrophysics Data System (ADS)

    Iqbal, Muhammad-Zahir; Liu, Han-Chun; Heimbeck, Martin S.; Everitt, Henry O.; Wegscheider, Werner; Mani, Ramesh G.

    Microwave-induced magnetoresistance oscillations followed by the vanishing resistance states are a prime representation of non-equilibrium transport phenomena in two-dimensional electron systems (2DES). The effect of a dc current bias on the nonlinear response of 2DES with microwave polarization angle under magnetic field is a subject of interest. Here, we have studied the effect of various dc current bias on microwave radiation-induced magnetoresistance oscillations in a high mobility 2DES. Further, we systematically investigate the effect of the microwave polarization angle on the magneto-resistance oscillations at two different frequencies 152.78 GHz and 185.76 GHz. This study aims to better understand the effects of both dc current and microwave polarization angle in the GaAs/AlGaAs system, both of which modify the observed magneto-transport properties DOE-BES, Mat'l. Sci. & Eng. Div., DE-SC0001762; ARO W911NF-14-2-0076; ARO W911NF-15-1-0433.

  6. Study of microwave reflection in the regime of the radiation-induced magnetoresistance oscillations in the high mobility GaAs/AlGaAs 2D electron system

    NASA Astrophysics Data System (ADS)

    Kriisa, Annika; Liu, H.-C.; Samaraweera, R. L.; Heimbeck, M. S.; Everitt, H. O.; Wegscheider, W.; Mani, R. G.

    Microwave-induced zero-resistance-states in the photo-excited GaAs/AlGaAs system evolve from the minima of microwave photo-excited ``quarter-cycle shifted'' magnetoresistance oscillations. Such magnetoresistance oscillations are known to exhibit nodes at cyclotron resonance (hf = ℏωc) and cyclotron resonance harmonics (hf = nℏωc). Further, the effective mass extracted from the radiation-induced magnetoresistance oscillations is known to differ from the canonical effective mass ratio for electrons in the GaAs/AlGaAs system. In an effort to reconcile this difference, we have looked for cyclotron resonance in the microwave reflection from the high mobility 2DES and attempted to correlate the observations with observed oscillatory magnetoresistance over the 30 <= f <= 330 GHz band. The results of such a study will be reported here. DOE-BES, Mat'l. Sci. & Eng. Div., DE-SC0001762; ARO W911NF-14-2-0076; ARO W911NF-15-1-0433.

  7. Collective electronic excitations in the ultra violet regime in 2-D and 1-D carbon nanostructures achieved by the addition of foreign atoms

    NASA Astrophysics Data System (ADS)

    Bangert, U.; Pierce, W.; Boothroyd, C.; Pan, C.-T.; Gwilliam, R.

    2016-06-01

    Plasmons in the visible/UV energy regime have attracted great attention, especially in nano-materials, with regards to applications in opto-electronics and light harvesting; tailored enhancement of such plasmons is of particular interest for prospects in nano-plasmonics. This work demonstrates that it is possible, by adequate doping, to create excitations in the visible/UV regime in nano-carbon materials, i.e., carbon nanotubes and graphene, with choice of suitable ad-atoms and dopants, which are introduced directly into the lattice by low energy ion implantation or added via deposition by evaporation. Investigations as to whether these excitations are of collective nature, i.e., have plasmonic character, are carried out via DFT calculations and experiment-based extraction of the dielectric function. They give evidence of collective excitation behaviour for a number of the introduced impurity species, including K, Ag, B, N, and Pd. It is furthermore demonstrated that such excitations can be concentrated at nano-features, e.g., along nano-holes in graphene through metal atoms adhering to the edges of these holes.

  8. Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium

    SciTech Connect

    Maiuri, Margherita; Réhault, Julien; Polli, Dario; Cerullo, Giulio; Carey, Anne-Marie; Hacking, Kirsty; Cogdell, Richard J.; Garavelli, Marco; Lüer, Larry

    2015-06-07

    We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET between the Spx and the B890 bacterio-chlorophyll (BChl), whose Q{sub x} and Q{sub y} transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S{sub 2} of the Spx towards the Q{sub x} state of the B890, and (iii) the internal conversion from Q{sub x} to Q{sub y} within the B890.

  9. Engineering the Electronic Structure of 2D WS2 Nanosheets Using Co Incorporation as Cox W(1- x ) S2 for Conspicuously Enhanced Hydrogen Generation.

    PubMed

    Shifa, Tofik Ahmed; Wang, Fengmei; Liu, Kaili; Xu, Kai; Wang, Zhenxing; Zhan, Xueying; Jiang, Chao; He, Jun

    2016-07-01

    Transition metal dichalcogenides (TMDs), as one of potential electrocatalysts for hydrogen evolution reaction (HER), have been extensively studied. Such TMD-based ternary materials are believed to engender optimization of hydrogen adsorption free energy to thermoneutral value. Theoretically, cobalt is predicted to actively promote the catalytic activity of WS2 . However, experimentally it requires systematic approach to form Cox W(1- x ) S2 without any concomitant side phases that are detrimental for the intended purpose. This study reports a rational method to synthesize pure ternary Cox W(1- x ) S2 nanosheets for efficiently catalyzing HER. Benefiting from the modification in the electronic structure, the resultant material requires overpotential of 121 mV versus reversible hydrogen electrode (RHE) to achieve current density of 10 mA cm(-2) and shows Tafel slope of 67 mV dec(-1) . Furthermore, negligible loss of activity is observed over continues electrolysis of up to 2 h demonstrating its fair stability. The finding provides noticeable experimental support for other computational reports and paves the way for further works in the area of HER catalysis based on ternary materials. PMID:27322598

  10. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.

    PubMed

    Hodecker, Manuel; Biczysko, Malgorzata; Dreuw, Andreas; Barone, Vincenzo

    2016-06-14

    Vibrationally resolved one-photon absorption and electronic circular dichroism spectra of (R)-methyl oxirane were calculated with different electronic and vibronic models selecting, through an analysis of the convergence of the results, the best compromise between reliability and computational cost. Linear-response TD-DFT/CAM-B3LYP/SNST electronic computations in conjunction with the simple vertical gradient vibronic model were chosen and employed for systematic comparison with the available experimental data. Remarkable agreement between simulated and experimental spectra was achieved for both one-photon absorption and circular dichroism concerning peak positions, relative intensities, and general spectral shapes considering the computational efficiency of the chosen theoretical approach. The significant improvement of the results with respect to smearing of vertical electronic transitions by phenomenological Gaussian functions and the possible inclusion of solvent effects by polarizable continuum models at a negligible additional cost paves the route toward the simulation and analysis of spectral shapes of complex molecular systems in their natural environment. PMID:27159495

  11. Analysis of the electronic, IR, and 1H NMR spectra of conjugated oligomers based on 4,4'-triphenylamine vinylene

    NASA Astrophysics Data System (ADS)

    Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Sun, V.-H.; Grigoras, M.

    2016-09-01

    Two types of conjugated oligomers based on 4,4'-triphenylamine vinylene have been synthesized and characterized by the methods of IR, UV-visible, and 1H NMR spectroscopy. The corresponding spectra have also been simulated theoretically at the density functional theory level with application of the B3LYP and BMK hybrid exchange-correlation functionals. A comparative analysis of the experimental and theoretical spectra of polymers and oligomers has revealed regularities of the manifestation of spectral signals depending on the conjugation chain length and the presence of a substituent in the triphenylamine core. It has been established, in particular, that the absolute intensity of IR bands satisfies a linear dependence with increase in the degree of polymerization; however, no frequency shift is observed at the same time. The position of the main peak in electron absorption spectra demonstrates the bathochromic shift with an increase in the oligomeric chain length due to the narrowing of the energy gap between the boundary molecular orbitals. Based on the theoretical estimation of the hydrogen atoms chemical shifts, the signals of various protons types in the strongly broadened experimental 1H NMR spectra of the bis-(4-iodine phenyl)-phenylamine and N,N-bis-(4-iodine phenyl)-4'-(phenylethynyl)-phenylamine polymerization products have also been identified.

  12. Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study.

    PubMed

    Shrestha, Kushal; Virgil, Kyle A; Jakubikova, Elena

    2016-07-28

    Tetrapyrrole-based pigments play a crucial role in photosynthesis as principal light absorbers in light-harvesting chemical systems. As such, accurate theoretical descriptions of the electronic absorption spectra of these pigments will aid in the proper description and understanding of the overall photophysics of photosynthesis. In this work, time-dependent density functional theory (TD-DFT) at the CAM-B3LYP/6-31G* level of theory is employed to produce the theoretical absorption spectra of several tetrapyrrole-based pigments. However, the application of TD-DFT to large systems with several hundreds of atoms can become computationally prohibitive. Therefore, in this study, TD-DFT calculations with reduced orbital spaces (ROSs) that exclude portions of occupied and virtual orbitals are pursued as a viable, computationally cost-effective alternative to conventional TD-DFT calculations. The effects of reducing orbital space size on theoretical spectra are qualitatively and quantitatively described, and both conventional and ROS results are benchmarked against experimental absorption spectra of various tetrapyrrole-based pigments. The orbital reduction approach is also applied to a large natural pigment assembly that comprises the principal light-absorbing component of the reaction center in purple bacteria. Overall, we find that TD-DFT calculations with proper and judicious orbital space reductions can adequately reproduce conventional, full orbital space, TD-DFT results of all pigments studied in this work.

  13. Interferences in photo-detached electron spectra from a non-collinear tri-atomic anion

    NASA Astrophysics Data System (ADS)

    Afaq, A.; Farooq, K.; A. Khan, M.; Yi, Xue-Xi

    2014-10-01

    The electron flux oscillations in photo-detachment of a non-collinear tri-atomic anion have been studied by taking each atom of the system as a coherent source of detached-electron wave. These electron waves traversing along three different trajectories result in a quantum interference. An analytical expression of detached-electron flux is evaluated for various detached-electron energies and for different geometrical shapes of the system. The results show that the electron flux distributions exhibit molecular shape-induced oscillatory structures. These oscillations are explained using the semi-classical closed-orbit theory; the outgoing electron waves produced from one center are propagated in the vicinity of the sources at other centers. It is also observed that in a particular case our non-collinear tri-atomic system reduces to the collinear tri-atomic system recently published.

  14. The effect of drift on the evolution of the electron/positron spectra in an axisymmetric pulsar wind nebula

    SciTech Connect

    Vorster, Michael J.; Moraal, Harm

    2014-06-20

    Charged particles propagating through a structured magnetic field are subject to drift motion. The primary aim of the present paper is therefore to investigate the effects of gradient, curvature, and neutral sheet drift on the evolution of the electron and positron spectra in a pulsar wind nebula, where the drift motion is a direct result of the magnetic field having an Archimedean spiral structure. In order to investigate the evolution of the spectra, the steady-state, axisymmetric Fokker-Planck transport equation is solved numerically using a finite-difference scheme. Apart from drift motion, the transport processes of convection and diffusion, along with the energy loss processes of adiabatic cooling and synchrotron radiation, are also included in the model. It is found that drift, particularly neutral sheet drift, can lead to a quantitative difference in the evolution of the electron and positron spectra. This difference may be of importance when interpreting the positron excess observed by PAMELA and AMS-02 near Earth.

  15. Thick target bremsstrahlung spectra for 1.00-, 1.25-, and 1.40-Mev electrons

    USGS Publications Warehouse

    Miller, W.; Motz, J.W.; Cialella, C.

    1954-01-01

    The spectrum of radiation produced by 1.0-, 1.25-, and 1.40-Mev electrons incident on a thick tungsten target was measured at 0A????and 90A????with the incident beam by a method involving the magnetic analysis of Compton electrons. The effects of electron scattering and energy loss in the target preclude any simple interpretation of this data to yield a differential bremsstrahlung cross section. However, an estimate of the spectra to be expected at 0A????and 90A????was obtained by combining the Sauter expression for the bremsstrahlung cross section with the available information on electron scatter and energy loss in the target and backscatter from the target. The reliability of the estimate is limited because the Sauter formula was calculated by using the Born approximation, the electron scattering calculations are applicable to an infinite medium only, and the backscatter was estimated empirically from Bothe's experimental data which were obtained with lower energy electrons (370 kev). Furthermore electron energy straggling was neglected. Nevertheless, the predicted spectral shapes at 0A????and 90A????and the relative intensities at these two angles are in qualitative agreement with the measured values. The absolute magnitudes of the measured intensities at both angles are about a factor of two greater than the predicted values. ?? 1954 The American Physical Society.

  16. Determination of the pulse duration of an x-ray free electron laser using highly resolved single-shot spectra.

    PubMed

    Inubushi, Yuichi; Tono, Kensuke; Togashi, Tadashi; Sato, Takahiro; Hatsui, Takaki; Kameshima, Takashi; Togawa, Kazuaki; Hara, Toru; Tanaka, Takashi; Tanaka, Hitoshi; Ishikawa, Tetsuya; Yabashi, Makina

    2012-10-01

    We determined the pulse duration of x-ray free electron laser light at 10 keV using highly resolved single-shot spectra, combined with an x-ray free electron laser simulation. Spectral profiles, which were measured with a spectrometer composed of an ultraprecisely figured elliptical mirror and an analyzer flat crystal of silicon (555), changed markedly when we varied the compression strength of the electron bunch. The analysis showed that the pulse durations were reduced from 31 to 4.5 fs for the strongest compression condition. The method, which is readily applicable to evaluate shorter pulse durations, provides a firm basis for the development of femtosecond to attosecond sciences in the x-ray region.

  17. High divergent 2D grating

    NASA Astrophysics Data System (ADS)

    Wang, Jin; Ma, Jianyong; Zhou, Changhe

    2014-11-01

    A 3×3 high divergent 2D-grating with period of 3.842μm at wavelength of 850nm under normal incidence is designed and fabricated in this paper. This high divergent 2D-grating is designed by the vector theory. The Rigorous Coupled Wave Analysis (RCWA) in association with the simulated annealing (SA) is adopted to calculate and optimize this 2D-grating.The properties of this grating are also investigated by the RCWA. The diffraction angles are more than 10 degrees in the whole wavelength band, which are bigger than the traditional 2D-grating. In addition, the small period of grating increases the difficulties of fabrication. So we fabricate the 2D-gratings by direct laser writing (DLW) instead of traditional manufacturing method. Then the method of ICP etching is used to obtain the high divergent 2D-grating.

  18. Experimental observation of the strong influence of crystal orientation on Electron Rutherford Backscattering Spectra

    NASA Astrophysics Data System (ADS)

    Vos, Maarten; Aizel, Koceila; Winkelmann, Aimo

    2010-06-01

    In Electron Rutherford Backscattering Spectroscopy (ERBS) energetic electrons (in our case up to 40 keV) impinge on a target and one measures the energy of elastically scattered electrons. This energy depends on the mass of the scattering atom, due to the recoil effect. This technique thus provides information about the sample composition. For single crystals the interaction of the projectile electron with the crystal potential modifies the angular intensity distribution of the scattered electrons. This leads, for example, to the well-known Kikuchi patterns. Here we investigate if such modified angular distribution has any influence on the intensity ratio of the observed elastic peaks in ERBS. Dramatic effects are found. Implications of these observations for quantitative surface analysis using energetic electrons are discussed.

  19. Pure absorption electron spin echo envelope modulation spectra by using the filter-diagonalization method for harmonic inversion.

    PubMed

    Jeschke, G; Mandelshtam, V A; Shaka, A J

    1999-03-01

    Harmonic inversion of electron spin echo envelope (ESEEM) time-domain signals by filter diagonalization is investigated as an alternative to Fourier transformation. It is demonstrated that this method features enhanced resolution compared to Fourier-transform magnitude spectra, since it can eliminate dispersive contributions to the line shape, even if no linear phase correction is possible. Furthermore, instrumental artifacts can be easily removed from the spectra if they are narrow either in time or frequency domain. This applies to echo crossings that are only incompletely eliminated by phase cycling and to spurious spectrometer frequencies, respectively. The method is computationally efficient and numerically stable and does not require extensive parameter adjustments or advance knowledge of the number of spectral lines. Experiments on gamma-irradiated methyl-alpha-d-glucopyranoside show that more information can be obtained from typical ESEEM time-domain signals by filter-diagonalization than by Fourier transformation.

  20. A QM/MM-MD study on protein electronic properties: Circular dichroism spectra of oxytocin and insulin

    NASA Astrophysics Data System (ADS)

    Kitagawa, Yuya; Akinaga, Yoshinobu; Kawashima, Yukio; Jung, Jaewoon; Ten-no, Seiichiro

    2012-06-01

    A QM/MM (quantum-mechanical/molecular-mechanical) molecular-dynamics approach based on the generalized hybrid-orbital (GHO) method, in conjunction with the second-order perturbation (MP2) theory and the second-order approximate coupled-cluster (CC2) model, is employed to calculate electronic property accounting for a protein environment. Circular dichroism (CD) spectra originating from chiral disulfide bridges of oxytocin and insulin at room temperature are computed. It is shown that the sampling of thermal fluctuation of molecular geometries facilitated by the GHO-MD method plays an important role in the obtained spectra. It is demonstrated that, while the protein environments in an oxytocin molecule have significant electrostatic influence on its chiral center, it is compensated by solvent induced charges. This gives a reasonable explanation to experimental observations. GHO-MD simulations starting from different experimental structures of insulin indicate that existence of the disulfide bridges with negative dihedral angles is crucial.

  1. Improving the accuracy and efficiency of time-resolved electronic spectra calculations: Cellular dephasing representation with a prefactor

    SciTech Connect

    Zambrano, Eduardo; Šulc, Miroslav; Vaníček, Jiří

    2013-08-07

    Time-resolved electronic spectra can be obtained as the Fourier transform of a special type of time correlation function known as fidelity amplitude, which, in turn, can be evaluated approximately and efficiently with the dephasing representation. Here we improve both the accuracy of this approximation—with an amplitude correction derived from the phase-space propagator—and its efficiency—with an improved cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. We demonstrate the advantages of the new methodology by computing dispersed time-resolved stimulated emission spectra in the harmonic potential, pyrazine, and the NCO molecule. In contrast, we show that in strongly chaotic systems such as the quartic oscillator the original dephasing representation is more appropriate than either the cellular or prefactor-corrected methods.

  2. In situ laser Raman spectra of iron phthalocyanine adsorbed on copper and gold electrodes. [Electronic structure

    SciTech Connect

    Melendres, C.A.; Rios, C.B.; Feng, X.; McMasters, R.

    1983-01-01

    Raman spectra of iron phthalocyanine (FePc) and its tetrasulfonated derivative (FeTSPc) adsorbed on copper and gold electrodes have been observed in situ in 0.05 M H/sub 2/SO/sub 4/ solution. Results confirm the authors previous finding on the coordination of FePc to water molecules to solution. Evidence suggests that the iron phthalocyanines are probably oriented with their planes parallel to the electrode surface even in immersed electrodes. A decrease in intensity and broadening of some vibrational bands are observed on increasing cathodic polarization; these are attributed to a lifting of the degeneracy of the vibrational modes due to a change in symmetry of the adsorbed molecules brought about by polarization induced by the double-layer field. The effect of carbon on the Raman spectra is discussed. The iron phthalocyanines appear to be stable at potentials close to hydrogen evolution in the absence of oxygen. 18 references, 8 figures.

  3. Ultrafast optical nonlinearity, electronic absorption, vibrational spectra and solvent effect studies of ninhydrin

    NASA Astrophysics Data System (ADS)

    Sajan, D.; Devi, T. Uma; Safakath, K.; Philip, Reji; Němec, Ivan; Karabacak, M.

    2013-05-01

    FT-IR, FT-Raman and UV-Vis spectra of the nonlinear optical molecule ninhydrin have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of B3LYP density functional theory method. A detailed interpretation of the vibrational spectra is carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. Solvent effects have been calculated using time-dependent density functional theory in combination with the polarized continuum model. Natural bond orbital analysis confirms the occurrence of strong intermolecular hydrogen bonding in the molecule. Employing the open-aperture z-scan technique, nonlinear optical absorption of the sample has been studied in the ultrafast and short-pulse excitation regimes, using 100 fs and 5 ns laser pulses respectively. It is found that ninhydrin exhibits optical limiting for both excitations, indicating potential photonic applications.

  4. Electron-ion interaction effects in attosecond time-resolved photoelectron spectra

    SciTech Connect

    Zhang, C.-H.; Thumm, U.

    2010-10-15

    Photoionization by attosecond extreme ultraviolet (xuv) pulses into the laser-dressed continuum of the ionized atom is commonly described in strong-field approximation, neglecting the Coulomb interaction between the emitted photoelectron (PE) and the residual ion. By solving the time-dependent Schroedinger equation, we identify a temporal shift {delta}{tau} in streaked PE spectra, which becomes significant at low PE energies. Within an eikonal approximation, we trace this shift to the combined action of Coulomb and laser forces on the released PE, suggesting the experimental and theoretical scrutiny of their coupling in streaked PE spectra. Further, we examined the effect of initial state polarization by the laser pulse on the xuv streaked spectrum.

  5. Non-thermal electron acceleration in low Mach number collisionless shocks. I. Particle energy spectra and acceleration mechanism

    SciTech Connect

    Guo, Xinyi; Narayan, Ramesh; Sironi, Lorenzo

    2014-10-20

    Electron acceleration to non-thermal energies in low Mach number (M{sub s} ≲ 5) shocks is revealed by radio and X-ray observations of galaxy clusters and solar flares, but the electron acceleration mechanism remains poorly understood. Diffusive shock acceleration, also known as first-order Fermi acceleration, cannot be directly invoked to explain the acceleration of electrons. Rather, an additional mechanism is required to pre-accelerate the electrons from thermal to supra-thermal energies, so they can then participate in the Fermi process. In this work, we use two- and three-dimensional particle-in-cell plasma simulations to study electron acceleration in low Mach number shocks. We focus on the particle energy spectra and the acceleration mechanism in a reference run with M{sub s} = 3 and a quasi-perpendicular pre-shock magnetic field. We find that about 15% of the electrons can be efficiently accelerated, forming a non-thermal power-law tail in the energy spectrum with a slope of p ≅ 2.4. Initially, thermal electrons are energized at the shock front via shock drift acceleration (SDA). The accelerated electrons are then reflected back upstream where their interaction with the incoming flow generates magnetic waves. In turn, the waves scatter the electrons propagating upstream back toward the shock for further energization via SDA. In summary, the self-generated waves allow for repeated cycles of SDA, similarly to a sustained Fermi-like process. This mechanism offers a natural solution to the conflict between the bright radio synchrotron emission observed from the outskirts of galaxy clusters and the low electron acceleration efficiency usually expected in low Mach number shocks.

  6. Electronic energy loss spectra from mono-layer to few layers of phosphorene

    NASA Astrophysics Data System (ADS)

    Mohan, Brij; Thakur, Rajesh; Ahluwalia, P. K.

    2016-05-01

    Using first principles calculations, electronic and optical properties of few-layers phosphorene has been investigated. Electronic band structure show a moderate band gap of 0.9 eV in monolayer phosphorene which decreases with increasing number of layers. Optical properties of few-layers of phosphorene in infrared and visible region shows tunability with number of layers. Electron energy loss function has been plotted and huge red shift in plasmonic behaviours is found. These tunable electronic and optical properties of few-layers of phosphorene can be useful for the applications of optoelectronic devices.

  7. Influence of the physical structure of irradiated starches on their electron spin resonance spectra kinetics

    SciTech Connect

    Raffi, J.J.; Agnel, J.P.L.

    1983-06-23

    This study deals with the shape and kinetic changes of the ESR spectra of eight irradiated starchs, from several hours to several months after ..gamma..-irradiation. Whatever the origin and water content of the starches two major radicals or groups of radicals are observed. The kinetic law depends on the water content; two main zones are pointed out which are relative to the amorphous and crystalline parts of starches.

  8. Induced changes in the electron paramagnetic resonance spectra of mammalian catalases.

    PubMed

    Williams-Smith, D L; Patel, K

    1975-10-20

    The EPR spectra of bovine liver catalase, rat liver catalase and human erythrocyte catalase have been measured at 9.0 degrees K. In N-2-hydroxyethylpiperazine-N'-2-ethanesulphonic acid (HEPES) and Tris buffers at pH 7.0, the liver catalases show EPR spectra typical of rhombically distorted high spin ferric heme with major lines at g = 6.50, 5.35, 1.98. A number of extra lines are also seen; these are weak or absent in human erythrocyte catalase. The effect of the addition of formate, nitrite, acetate, fluoride, azide, hypophosphite and of inactivation with 3-amino-1,2,4-triazole on the degree of rhombic distortion has been studied. There is a good correlation between the low temperature EPR and room temperature optical changes for the binding of formic acid in HEPES and Tris. There is no evidence from EPR spectra for the presence of heme-heme interactions in the binding of formic acid to human erythrocyte catalase. The properties of catalase are altered in phosphate and in distilled water. This is a consequence of the low temperature of measurement. PMID:170980

  9. Inkjet printing of 2D layered materials.

    PubMed

    Li, Jiantong; Lemme, Max C; Östling, Mikael

    2014-11-10

    Inkjet printing of 2D layered materials, such as graphene and MoS2, has attracted great interests for emerging electronics. However, incompatible rheology, low concentration, severe aggregation and toxicity of solvents constitute critical challenges which hamper the manufacturing efficiency and product quality. Here, we introduce a simple and general technology concept (distillation-assisted solvent exchange) to efficiently overcome these challenges. By implementing the concept, we have demonstrated excellent jetting performance, ideal printing patterns and a variety of promising applications for inkjet printing of 2D layered materials. PMID:25169938

  10. Inkjet printing of 2D layered materials.

    PubMed

    Li, Jiantong; Lemme, Max C; Östling, Mikael

    2014-11-10

    Inkjet printing of 2D layered materials, such as graphene and MoS2, has attracted great interests for emerging electronics. However, incompatible rheology, low concentration, severe aggregation and toxicity of solvents constitute critical challenges which hamper the manufacturing efficiency and product quality. Here, we introduce a simple and general technology concept (distillation-assisted solvent exchange) to efficiently overcome these challenges. By implementing the concept, we have demonstrated excellent jetting performance, ideal printing patterns and a variety of promising applications for inkjet printing of 2D layered materials.

  11. Oxygen-induced changes in electron-energy-loss spectra for Al, Be and Ni. [Al; Be; Ni

    SciTech Connect

    Madden, H.H.; Landers, R.; Kleiman, G.G. , 13081-970 Campinas, Sao Paulo, Brasil); Zehner, D.M. )

    1999-09-01

    Electron-energy-loss spectroscopy (EELS) data are presented to illustrate line shape changes that occur as a result of oxygen interaction with metal surfaces. The metals were aluminum, beryllium and nickel. Core-level EELS data were taken for excitations from Al(2p), Be(1s), Ni(3p/3s) and O(1s) levels to the conduction band (CB) density of states (DOS) of the materials. The primary beam energies for the spectra were 300, 450, 300, and 1135 eV, respectively. The data are presented in both the (as measured) first-derivative and the integral forms. The integral spectra were corrected for coherent background losses and analyzed for CB DOS information. These spectra were found to be in qualitative agreement with published experimental and theoretical studies of these materials. One peak in the spectra for Al oxide is analyzed for its correlation with excitonic screening of the Al(2p) core hole. Similar evidence for exciton formation is found in the Ni(3p) spectra for Ni oxide. Data are also presented showing oxygen-induced changes in the lower-loss-energy EELS curves that, in the pure metal, are dominated by plasmon-loss and interband-transition signals. Single-scattering loss profiles in the integral form of the data were calculated using a procedure of Tougaard and Chorkendorff [S. Tougaard and I. Chorkendorff, Phys. Rev. B. [bold 35], 6570 (1987)]. For all three oxides these profiles are dominated by a feature with a loss energy of around 20[endash]25 eV. Although this feature has been ascribed by other researchers as due to bulk plasmon losses in the oxide, an alternative explanation is that the feature is simply due to O(2s)-to-CB-level excitations. An even stronger feature is found at 7 eV loss energy for Ni oxide. Speculation is given as to its source. The line shapes in both the core-level and noncore-level spectra can also be used simply as [open quotes]fingerprints[close quotes] of the surface chemistry of the materials. Our data were taken using commercially

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

    NASA Technical Reports Server (NTRS)

    Strong, A. W.

    1985-01-01

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

  13. Resonance Raman and temperature-dependent electronic absorption spectra of cavity and noncavity models of the hydrated electron

    PubMed Central

    Casey, Jennifer R.; Larsen, Ross E.; Schwartz, Benjamin J.

    2013-01-01

    Most of what is known about the structure of the hydrated electron comes from mixed quantum/classical simulations, which depend on the pseudopotential that couples the quantum electron to the classical water molecules. These potentials usually are highly repulsive, producing cavity-bound hydrated electrons that break the local water H-bonding structure. However, we recently developed a more attractive potential, which produces a hydrated electron that encompasses a region of enhanced water density. Both our noncavity and the various cavity models predict similar experimental observables. In this paper, we work to distinguish between these models by studying both the temperature dependence of the optical absorption spectrum, which provides insight into the balance of the attractive and repulsive terms in the potential, and the resonance Raman spectrum, which provides a direct measure of the local H-bonding environment near the electron. We find that only our noncavity model can capture the experimental red shift of the hydrated electron’s absorption spectrum with increasing temperature at constant density. Cavity models of the hydrated electron predict a solvation structure similar to that of the larger aqueous halides, leading to a Raman O–H stretching band that is blue-shifted and narrower than that of bulk water. In contrast, experiments show the hydrated electron has a broader and red-shifted O–H stretching band compared with bulk water, a feature recovered by our noncavity model. We conclude that although our noncavity model does not provide perfect quantitative agreement with experiment, the hydrated electron must have a significant degree of noncavity character. PMID:23382233

  14. Effects of central metal on electronic structure, magnetic properties, infrared and Raman spectra of double-decker phthalocyanine

    NASA Astrophysics Data System (ADS)

    Suzuki, Atsushi; Oku, Takeo

    2016-09-01

    The effects of the central metal in double-decker metal phthalocyanine on the electronic structure, magnetic properties, and infrared and Raman spectra of the complex were investigated. Electron density distributions were delocalized on the phthalocyanine rings. The narrow energy gap and infrared peaks observed in the ultra-violet-visible-near infrared spectra of the systems were attributed to phthalocyanine ring-ring interactions the between overlapping π-orbitals on each ring. The chemical shift behavior of the phthalocyanine rings was separated by the deformation of their structure owing to nuclear magnetic interaction of the nuclear quadrupole interaction as determined by the electronic field gradient and asymmetric parameters. The magnetic parameters of principle g-tensors were dependent on the perturbation of the crystal field by the hybridization of the d-spin in the central metal conjugated with nitrogen ligands. In the case of the vanadyl system, the IR vibration modes were shifted by the soft vibration mode for resolving the symmetrical structure. Inactive Raman vibration modes arose from no-polarization on the phthalocyanine rings. Double-decker metal phthalocyanines have great advantages for the control of the magnetic mechanism for quantum spin entanglement in the relaxation process.

  15. Orthotropic Piezoelectricity in 2D Nanocellulose

    NASA Astrophysics Data System (ADS)

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-10-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V‑1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies.

  16. Orthotropic Piezoelectricity in 2D Nanocellulose

    PubMed Central

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-01-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V−1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies. PMID:27708364

  17. Synthesis of nanoparticles in helium droplets—A characterization comparing mass-spectra and electron microscopy data

    SciTech Connect

    Thaler, Philipp; Volk, Alexander; Lackner, Florian; Steurer, Johannes; Schnedlitz, Martin; Ernst, Wolfgang E.; Knez, Daniel; Haberfehlner, Georg

    2015-10-07

    Micrometer sized helium droplets provide an extraordinary environment for the growth of nanoparticles. The method promises great potential for the preparation of core-shell particles as well as one-dimensional nanostructures, which agglomerate along quantum vortices, without involving solvents, ligands, or additives. Using a new apparatus, which enables us to record mass spectra of heavy dopant clusters (>10{sup 4} amu) and to produce samples for transmission electron microscopy simultaneously, we synthesize bare and bimetallic nanoparticles consisting of various materials (Au, Ni, Cr, and Ag). We present a systematical study of the growth process of clusters and nanoparticles inside the helium droplets, which can be described with a simple theoretical model.

  18. Direct observation of Higgs mode oscillations in the pump-probe photoemission spectra of electron-phonon mediated superconductors

    NASA Astrophysics Data System (ADS)

    Kemper, A. F.; Sentef, M. A.; Moritz, B.; Freericks, J. K.; Devereaux, T. P.

    2015-12-01

    Using the nonequilibrium Keldysh formalism, we solve the equations of motion for electron-phonon superconductivity, including an ultrafast pump field. We present results for time-dependent photoemission spectra out of equilibrium which probe the dynamics of the superconducting gap edge. The partial melting of the order by the pump field leads to oscillations at twice the melted gap frequency, a hallmark of the Higgs or amplitude mode. Thus the Higgs mode can be directly excited through the nonlinear effects of an electromagnetic field and detected without requiring any additional symmetry breaking.

  19. Extreme ultraviolet ionization of pure He nanodroplets: mass-correlated photoelectron imaging, Penning ionization, and electron energy-loss spectra.

    PubMed

    Buchta, D; Krishnan, S R; Brauer, N B; Drabbels, M; O'Keeffe, P; Devetta, M; Di Fraia, M; Callegari, C; Richter, R; Coreno, M; Prince, K C; Stienkemeier, F; Ullrich, J; Moshammer, R; Mudrich, M

    2013-08-28

    The ionization dynamics of pure He nanodroplets irradiated by Extreme ultraviolet radiation is studied using Velocity-Map Imaging PhotoElectron-PhotoIon COincidence spectroscopy. We present photoelectron energy spectra and angular distributions measured in coincidence with the most abundant ions He(+), He2(+), and He3(+). Surprisingly, below the autoionization threshold of He droplets, we find indications for multiple excitation and subsequent ionization of the droplets by a Penning-like process. At high photon energies we observe inelastic collisions of photoelectrons with the surrounding He atoms in the droplets.

  20. Electronic spectra of iron monohydride in the infrared near 1.35 and 1.58 microm.

    PubMed

    Balfour, Walter J; Brown, John M; Wallace, Lloyd

    2004-10-22

    The complex, many-line spectrum of FeH, lying in the infrared region between 5500 and 7500 cm(-1), has been shown to consist of two separate electronic transitions: E (4)Pi-X (4)Delta and E (4)Pi-A (4)Pi. High resolution Fourier transform spectra from thermal emission have been rotationally analyzed in detail. Lambda doubling in both the E (4)Pi and A (4)Pi states is considerable. The experimentally determined energies and bond lengths of the newly characterized states are in good agreement with theoretical predictions.

  1. Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology

    PubMed Central

    Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

    2016-01-01

    The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct “beyond graphene” domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials. PMID:26861346

  2. Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology.

    PubMed

    Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

    2016-01-01

    The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct "beyond graphene" domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials.

  3. Electronic properties and absorption spectra of ZnSnP2 using mBJ potential

    NASA Astrophysics Data System (ADS)

    Joshi, Ritu; Ahuja, B. L.

    2015-06-01

    We present the energy bands and density of states of ZnSnP2 using full potential linearized augmented plane wave method with modified Becke Johnson potential. It is found that this compound has a direct band gap of about 2.01 eV at Γ point, which originates from the energy difference between P-3p and Sn-5s states. In addition, we have also calculated absorption spectra in the solar energy range and compared it with that of bulk Si to explore the applicability of ZnSnP2 in photovoltaic and optoelectronic devices.

  4. Measurements of Electron Spectra in the Forward Direction in Slow-Antiproton Carbon-Foil Collisions

    NASA Astrophysics Data System (ADS)

    Yamazaki, Yasunori; Kuroki, Kenro; Komaki, Ken-Ichiro; Andersen, Lars H.; Horsdal-Pedersen, Erik; Hvelplund, Preben; Knudsen, Helge; M{ø}ller, S{ø}ren P.; Uggerh{ø}j, Erik; Elsener, Konrad

    1990-08-01

    The spectrta of electrons emitted in the forward direction from antiproton and proton bombardments on carbon foils have been studied for projectile energies from 500 to 750 keV. Our main observation is that at the electron energy where the well-known convoy peak is observed for proton impact, the spectrum for equivelocity antiprotons is smooth, showing no indication of a deep anticusp. However, around 50 eV below the electron energy where the cusp is observed for proton impact, we have observed a small peak for antiproton impact. The energy and the relative intensity of the bump are found to be consistent with those predicted for electrons released from a wake-riding state.

  5. Angle-resolved Auger electron spectra induced by neon ion impact on aluminum

    NASA Technical Reports Server (NTRS)

    Pepper, S. V.; Aron, P. R.

    1986-01-01

    Auger electron emission from aluminum bombarded with 1 to 5 keV neon ions was studied by angle-resolved electron spectroscopy. The position and shape of the spectral features depended on the incident ion energy, angle of ion incidence, and electron take-off angle with respect to the aluminum surface. These spectral dependencies were interpreted in terms of the Doppler shift given to the Auger electron velocity by the excited atom ejected into the vacuum. For oblique ion incidence it is concluded that a flux of high energy atoms are ejected in a direction close to the projection of the ion beam on the target surface. In addition, a new spectral feature was found and identified as due to Auger emission from excited neon in the aluminum matrix.

  6. Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

    NASA Astrophysics Data System (ADS)

    Šulc, Miroslav; Hernández, Henar; Martínez, Todd J.; Vaníček, Jiří

    2013-07-01

    We recently showed that the dephasing representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. Šulc and J. Vaníček, Mol. Phys. 110, 945 (2012)], 10.1080/00268976.2012.668971. Here, we focus on increasing the accuracy of this approximation by first implementing an exact Gaussian basis method, which benefits from the accuracy of quantum dynamics and efficiency of classical dynamics. Starting from this exact method, the DR is derived together with ten other methods for computing time-resolved spectra with intermediate accuracy and efficiency. These methods include the Gaussian DR, an exact generalization of the DR, in which trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. The newly obtained methods are tested numerically on time correlation functions and time-resolved stimulated emission spectra in the harmonic potential, pyrazine S0/S1 model, and quartic oscillator. Numerical results confirm that both the Gaussian basis method and the Gaussian DR increase the accuracy of the DR. Surprisingly, in chaotic systems the Gaussian DR can outperform the presumably more accurate Gaussian basis method, in which the two bases are evolved separately.

  7. Efficient 2D MRI relaxometry using compressed sensing

    NASA Astrophysics Data System (ADS)

    Bai, Ruiliang; Cloninger, Alexander; Czaja, Wojciech; Basser, Peter J.

    2015-06-01

    Potential applications of 2D relaxation spectrum NMR and MRI to characterize complex water dynamics (e.g., compartmental exchange) in biology and other disciplines have increased in recent years. However, the large amount of data and long MR acquisition times required for conventional 2D MR relaxometry limits its applicability for in vivo preclinical and clinical MRI. We present a new MR pipeline for 2D relaxometry that incorporates compressed sensing (CS) as a means to vastly reduce the amount of 2D relaxation data needed for material and tissue characterization without compromising data quality. Unlike the conventional CS reconstruction in the Fourier space (k-space), the proposed CS algorithm is directly applied onto the Laplace space (the joint 2D relaxation data) without compressing k-space to reduce the amount of data required for 2D relaxation spectra. This framework is validated using synthetic data, with NMR data acquired in a well-characterized urea/water phantom, and on fixed porcine spinal cord tissue. The quality of the CS-reconstructed spectra was comparable to that of the conventional 2D relaxation spectra, as assessed using global correlation, local contrast between peaks, peak amplitude and relaxation parameters, etc. This result brings this important type of contrast closer to being realized in preclinical, clinical, and other applications.

  8. Low energy X-ray spectra measured with a mercuric iodide energy dispersive spectrometer in a scanning electron microscope

    NASA Technical Reports Server (NTRS)

    Iwanczyk, J. S.; Dabrowski, A. J.; Huth, G. C.; Bradley, J. G.; Conley, J. M.

    1986-01-01

    A mercuric iodide energy dispersive X-ray spectrometer, with Peltier cooling provided for the detector and input field effect transistor, has been developed and tested in a scanning electron microscope. X-ray spectra were obtained with the 15 keV electron beam. An energy resolution of 225 eV (FWHM) for Mn-K(alpha) at 5.9 keV and 195 eV (FWHM) for the Mg-K line at 1.25 keV has been measured. Overall system noise level was 175 eV (FWHM). The detector system characterization with a carbon target demonstrated good energy sensitivity at low energies and lack of significant spectral artifacts at higher energies.

  9. Electronic absorption spectra of rare earth (III) species in NaCl-2CsCl eutectic based melts

    NASA Astrophysics Data System (ADS)

    Volkovich, V. A.; Ivanov, A. B.; Yakimov, S. M.; Tsarevskii, D. V.; Golovanova, O. A.; Sukhikh, V. V.; Griffiths, T. R.

    2016-09-01

    Electronic absorption spectra of ions of trivalent rare earth elements were measured in the melts based on NaCl-2CsCl eutectic in the wavelength ranges of 190-1350 and 1450-1700 nm. The measurements were performed at 550-850 °C. The EAS of Y, La, Ce and Lu containing melts have no absorption bands in the studied regions. For the remaining REEs (Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) the absorption bands in the EAS were assigned to the corresponding f-f electron transitions. The Stark effect was observed for Yb(III) F5/2 excited state. Increasing temperature leads to decreasing intensity of the absorption bands, except for the bands resulting from hypersensitive transitions. Beer's law was confirmed up to 0.4 M solutions of REE.

  10. Phase-modulated electronic wave packet interferometry reveals high resolution spectra of free Rb atoms and Rb*He molecules.

    PubMed

    Bruder, Lukas; Mudrich, Marcel; Stienkemeier, Frank

    2015-10-01

    Phase-modulated wave packet interferometry is combined with mass-resolved photoion detection to investigate rubidium atoms attached to helium nanodroplets in a molecular beam experiment. The spectra of atomic Rb electronic states show a vastly enhanced sensitivity and spectral resolution when compared to conventional pump-probe wave packet interferometry. Furthermore, the formation of Rb*He exciplex molecules is probed and for the first time a fully resolved vibrational spectrum for transitions between the lowest excited 5Π3/2 and the high-lying electronic states 2(2)Π, 4(2)Δ, 6(2)Σ is obtained and compared to theory. The feasibility of applying coherent multidimensional spectroscopy to dilute cold gas phase samples is demonstrated in these experiments.

  11. Predicted CALET measurements of electron and positron spectra from 3 to 20 GeV using the geomagnetic field

    NASA Astrophysics Data System (ADS)

    Rauch, B. F.

    2014-05-01

    The CALorimetric Electron Telescope (CALET) is an imaging calorimeter under construction for launch to the ISS in 2014 for a planned 5 year mission. CALET consists of a charge detection module (CHD) with two segmented planes of 1 cm thick plastic scintillator, an imaging calorimeter (IMC) with a total of 3 radiation lengths (X∘) of tungsten plates read out with 8 planes of interleaved scintillating fibers, and a total absorption calorimeter (TASC) with 27 X∘ of lead tungstate (PWO) logs. The primary objectives of the experiment are to measure the electron e+e energy spectra from 1 GeV to 20 TeV, to detect gamma-rays above 10 GeV, and to measure the energy spectra of nuclei from protons through iron up to 1000 TeV. In this paper we describe how the geomagnetic field at the 51.6° inclination orbit of the ISS can be used to allow CALET to measure the distinct electron and positron fluxes. The positron fraction has been seen to rise above ˜10 GeV by previous experiments (HEAT, AMS-01), and more recently to continue to increase to higher energies (˜80 GeV for PAMELA, ˜200 GeV for Fermi and ˜350 GeV with the best statistics for AMS-02). Utilizing the geomagnetic cutoff, CALET will be able to distinguish electrons and positrons in the ˜3-20 GeV energy range where the positron fraction turns upward to complement existing high statistics measurements.

  12. Structure Prediction of Self-Assembled Dye Aggregates from Cryogenic Transmission Electron Microscopy, Molecular Mechanics, and Theory of Optical Spectra

    PubMed Central

    2016-01-01

    Cryogenic transmission electron microscopy (cryo-TEM) studies suggest that TTBC molecules self-assemble in aqueous solution to form single-walled tubes with a diameter of about 35 Å. In order to reveal the arrangement and mutual orientations of the individual molecules in the tube, we combine information from crystal structure data of this dye with a calculation of linear absorbance and linear dichroism spectra and molecular dynamics simulations. We start with wrapping crystal planes in different directions to obtain tubes of suitable diameter. This set of tube models is evaluated by comparing the resulting optical spectra with experimental data. The tubes that can explain the spectra are investigated further by molecular dynamics simulations, including explicit solvent molecules. From the trajectories of the most stable tube models, the short-range ordering of the dye molecules is extracted and the optimization of the structure is iteratively completed. The final structural model is a tube of rings with 6-fold rotational symmetry, where neighboring rings are rotated by 30° and the transition dipole moments of the chromophores form an angle of 74° with respect to the symmetry axis of the tube. This model is in agreement with cryo-TEM images and can explain the optical spectra, consisting of a sharp red-shifted J-band that is polarized parallel to to the symmetry axis of the tube and a broad blue-shifted H-band polarized perpendicular to this axis. The general structure of the homogeneous spectrum of this hybrid HJ-aggregate is described by an analytical model that explains the difference in redistribution of oscillator strength inside the vibrational manifolds of the J- and H-bands and the relative intensities and excitation energies of those bands. In addition to the particular system investigated here, the present methodology can be expected to aid the structure prediction for a wide range of self-assembled dye aggregates.

  13. Structure Prediction of Self-Assembled Dye Aggregates from Cryogenic Transmission Electron Microscopy, Molecular Mechanics, and Theory of Optical Spectra

    PubMed Central

    2016-01-01

    Cryogenic transmission electron microscopy (cryo-TEM) studies suggest that TTBC molecules self-assemble in aqueous solution to form single-walled tubes with a diameter of about 35 Å. In order to reveal the arrangement and mutual orientations of the individual molecules in the tube, we combine information from crystal structure data of this dye with a calculation of linear absorbance and linear dichroism spectra and molecular dynamics simulations. We start with wrapping crystal planes in different directions to obtain tubes of suitable diameter. This set of tube models is evaluated by comparing the resulting optical spectra with experimental data. The tubes that can explain the spectra are investigated further by molecular dynamics simulations, including explicit solvent molecules. From the trajectories of the most stable tube models, the short-range ordering of the dye molecules is extracted and the optimization of the structure is iteratively completed. The final structural model is a tube of rings with 6-fold rotational symmetry, where neighboring rings are rotated by 30° and the transition dipole moments of the chromophores form an angle of 74° with respect to the symmetry axis of the tube. This model is in agreement with cryo-TEM images and can explain the optical spectra, consisting of a sharp red-shifted J-band that is polarized parallel to to the symmetry axis of the tube and a broad blue-shifted H-band polarized perpendicular to this axis. The general structure of the homogeneous spectrum of this hybrid HJ-aggregate is described by an analytical model that explains the difference in redistribution of oscillator strength inside the vibrational manifolds of the J- and H-bands and the relative intensities and excitation energies of those bands. In addition to the particular system investigated here, the present methodology can be expected to aid the structure prediction for a wide range of self-assembled dye aggregates. PMID:27642380

  14. Electronic structures and optical spectra of BaO from first principles

    SciTech Connect

    Wu, Chang-Wei; Pan, Bo; Wang, Neng-Ping

    2015-08-21

    We present the results of first-principles study for the electronic structure and optical absorption spectrum of the alkaline-earth metal oxide BaO. The quasiparticle band structure is evaluated within the Hedin's GW approximation [Phys. Rev. 139, A796 (1965)]. Thereafter, the electron-hole interaction is taken into consideration and the Bethe-Salpeter equation for the electron-hole two-particle Green function is solved. The calculated quasiparticle band gap of BaO is 4.1 eV, which is in good agreement with the experimental result. The calculated optical absorption spectrum of BaO is also in agreement with the experimental data. In particular, the calculated excitation energy for the lowest exciton peak in the optical absorption spectrum of BaO reproduces very well the corresponding experimental result.

  15. Theoretical study of the electronic spectra of neutral and cationic NpO and NpO{sub 2}

    SciTech Connect

    Kovács, Attila; Infante, Ivan

    2015-08-21

    The electronic spectra of neutral NpO and NpO{sub 2} as well as of their mono- (NpO{sup +}, NpO{sub 2}{sup +}) and dications (NpO{sup 2+}, NpO{sub 2}{sup 2+}) were studied using multiconfigurational relativistic quantum chemical calculations at the complete active space self-consistent field/CASPT2 level of theory taking into account spin-orbit coupling. The active space included 16 orbitals: all the 7s, 6d, and 5f orbitals of neptunium together with selected orbitals of oxygen. The vertical excitation energies on the ground state geometries have been computed up to ca. 35 000 cm{sup −1}. The gas-phase electronic spectra were evaluated on the basis of the computed Einstein coefficients at 298 K and 3000 K. The computed vertical transition energies show good agreement with previous condensed-phase results on NpO{sub 2}{sup +} and NpO{sub 2}{sup 2+}.

  16. Structure, Vibrational and Electronic Spectra of Heterofullerene C48(BN)6

    SciTech Connect

    Manaa, M R; Xie, R; Smith, Jr., V H

    2004-01-15

    We report the geometrical structure, vibrational, and excitation spectra of novel, fullerene - analog C{sub 48}(BN){sub 6} using density functional calculations. The lowest energy structure is one in which B-N bonding is present as boron and nitrogen occupy each of the twelve pentagons of the fullerene cage. The cluster is polar with a net dipole moment of 0.55 Debye, which indicates an enhanced tendency toward reactivity with other media. The excitation spectrum shows that the lowest transition of 1.75 eV is dipole-allowed. The optical gap of C{sub 48}(BN){sub 6} is redshifted by 1.17 eV relative to that of C{sub 60}, suggesting possible use as single-molecule fluorescent probes for various applications.

  17. Age of the Harrison Street Beast: Electron paramagnetic resonance spectra from tooth enamel

    SciTech Connect

    Weeks, R.A.; Elam, J.M.; Davenport, C.; Bogard, J.S.

    1998-04-01

    Workers doing road reconstruction in 1993 in Fort Wayne, Indiana, uncovered remains of a large skeleton and contacted archaeologists for assessment prior to continuing work. The archaeologists excavated the remains which were located in a 19-cm thick layer of blue glay, a pedological deposit which forms from wet, anaerobic environments associated with bogs. This glay layer was located some 2 meters below the current ground level (Davenport 1996). In this paper, the authors present the results of an EPR analysis of tooth enamel (biogenic hydroxyapatite) from the Harrison Street Beast. The objectives of this study are: (1) determine an age for the specimen through EPR analysis of molar tooth enamel; (2) resolve and identify the radiation sensitive EPR spectral components; and (3) develop a provisional model for the creation of radiation-sensitive components in the EPR spectra.

  18. Recent advances at NASA in calculating the electronic spectra of diatomic molecules

    NASA Technical Reports Server (NTRS)

    Whiting, Ellis E.; Paterson, John A.

    1988-01-01

    Advanced entry vehicles, such as the proposed Aero-assisted Orbital Transfer Vehicle, provide new and challenging problems for spectroscopy. Large portions of the flow field about such vehicles will be characterized by chemical and thermal nonequilibrium. Only by considering the actual overlap of the atomic and rotational lines emitted by the species present can the impact of radiative transport within the flow field be assessed correctly. To help make such an assessment, a new computer program is described that can generate high-resolution, line-by-line spectra for any spin-allowed transitions in diatomic molecules. The program includes the matrix elements for the rotational energy and distortion to the fourth order; the spin-orbit, spin-spin, and spin-rotation interactions to first order; and the lambda splitting by a perturbation calculation. An overview of the Computational Chemistry Branch at Ames Research Center is also presented.

  19. High Energy Cosmic Ray Electron Spectra measured from the ATIC Balloon Experiment

    NASA Technical Reports Server (NTRS)

    Chang, J.; Schmidt, W. K. H.; Adams, J. H.; Ahn, H. S.; Bashindzhagyan, G.; Batkov, K. E.; Christl, M.; Fazely, A. R.; Ganel, O.; Gunasingha, R. M.

    2003-01-01

    The Advanced Thin Ionization Calorimeter Balloon Experiment (ATIC) is specifically designed for high energy cosmic ray ion detection. From simulation and a CERN beam test exposure we find that the design consisting of a graphite target and an energy detection device, a totally active calorimeter of BGO scintillator, gives us sufficient information to distinguish electrons from protons up to the TeV energy range. Balloon observations were successfully carried out over Antarctica in both 2000/2001 and 2002/2003 for a total of more than 35 days. This paper presents preliminary results on the spectrum of high energy electrons observed in the first ATIC flight.

  20. DFT studies on the vibrational and electronic spectra of acetylsalicylic acid

    NASA Astrophysics Data System (ADS)

    Ye, Yunfeng; Tang, Guodong; Han, Yonghong; Culnane, Lance F.; Zhao, Jianyin; Zhang, Yu

    2016-05-01

    The following is a theoretical and experimental study on the vibrational and electronic properties of acetylsalicylic acid (ASA). Vibrational information was obtained by FT-IR and Raman spectroscopy which agree well with harmonic vibrational frequency calculations. The calculations were carried out using density functional theory B3LYP methods with 6-311G** and LANL2DZ basis sets. The vibrational assignments were calculated by Gaussview. Absorption UV-Vis experiments of ASA reveal three maximum peaks at 203, 224 and 277 nm, which are in agreement with calculated electronic transitions using TD-B3LYP/6-311G**.

  1. Gamma-ray burst spectra from photon-deficient Compton scattering by nonthermal electrons

    NASA Technical Reports Server (NTRS)

    Zdziarski, Andrzej A.; Lamb, Don Q.

    1986-01-01

    Consideration is given to a model of gamma-ray burst sources based on repeated Compton scatterings of soft photons by relativistic nonthermal electrons. Relativistic electrons which are continuously produced in the source radiate the total power L supplied to them. Higher order Compton scatterings, which occur when L(soft) is much less than L make the model distinct. The spectrum having an X-ray energy index of about one results from the superposition of the spectral components from several orders of Compton scattering; the change of the slope at several hundred keV arises from the Klein-Nishina decline of the scattering cross section.

  2. Toward panchromatic organic functional molecules: density functional theory study on the electronic absorption spectra of substituted tetraanthracenylporphyrins.

    PubMed

    Qi, Dongdong; Jiang, Jianzhuang

    2011-12-01

    To achieve full solar spectrum absorption of organic dyes for organic solar cells and organic solar antenna collectors, a series of tetraanthracenylporphyrin derivatives including H(2)(TAnP), H(2)(α-F(4)TAnP), H(2)(β,β'-F(8)TAnP), H(2)(γ,γ'-F(8)TAnP), H(2)(δ,δ'-F(8)TAnP), H(2)[α-(NH(2))(4)TAnP], H(2)[β,β'-(NH(2))(8)TAnP], H(2)[γ,γ'-(NH(2))(8)TAnP], and H(2)[δ,δ'-(NH(2))(8)TAnP] was designed and their electronic absorption spectra were systematically studied on the basis of TDDFT calculations. The nature of the broad and intense electronic absorptions of H(2)(TAnP) in the range of 500-1700 nm is clearly revealed, and different types of π → π* electronic transitions associated with different absorption bands are revealed to correspond to different electron density moving direction between peripherally fused 14-electron-π-conjugated anthracene units and the central 18-electron-π-conjugated porphyrin core. Introduction of electron-donating groups onto the periphery of the H(2)(TAnP) macrocycle is revealed to be able to lead to novel NIR dyes such as H(2)[α-(NH(2))(4)TAnP] and H(2)[δ,δ'-(NH(2))(8)TAnP] with regulated UV-vis-NIR absorption bands covering the full solar spectrum in the range of 300-2400 nm.

  3. Tunneling spectra of graphene on copper unraveled.

    PubMed

    Zhang, Xin; Stradi, Daniele; Liu, Lei; Luo, Hong; Brandbyge, Mads; Gu, Gong

    2016-06-22

    Scanning tunneling spectroscopy is often employed to study two-dimensional (2D) materials on conductive growth substrates, in order to gain information on the electronic structures of the 2D material-substrate systems, which can lead to insight into 2D material-substrate interactions, growth mechanisms, etc. The interpretation of the spectra can be complicated, however. Specifically for graphene grown on copper, there have been conflicting reports of tunneling spectra. A clear understanding of the mechanisms behind the variability is desired. In this work, we have revealed that the root cause of the variability in tunneling spectra is the variation in graphene-substrate coupling under various experimental conditions, providing a salutary perspective on the important role of 2D material-substrate interactions. The conclusions are drawn from measured data and theoretical calculations for monolayer, AB-stacked bilayer, and twisted bilayer graphene coexisting on the same substrates in areas with and without intercalated oxygen, demonstrating a high degree of consistency. The Van Hove singularities of the twisted graphene unambiguously indicate the Dirac energy between them, lending strong evidence to our assignment of the spectral features. In addition, we have discovered an O-Cu superstructure that has never been observed before.

  4. Predicting X-ray absorption spectra of semiconducting polymers for electronic structure and morphology characterization

    NASA Astrophysics Data System (ADS)

    Su, Gregory; Patel, Shrayesh; Pemmaraju, C. Das; Kramer, Edward; Prendergast, David; Chabinyc, Michael

    2015-03-01

    Core-level X-ray absorption spectroscopy (XAS) reveals important information on the electronic structure of materials and plays a key role in morphology characterization. Semiconducting polymers are the active component in many organic electronics. Their electronic properties are critically linked to device performance, and a proper understanding of semiconducting polymer XAS is crucial. Techniques such as resonant X-ray scattering rely on core-level transitions to gain materials contrast and probe orientational order. However, it is difficult to identify these transitions based on experiments alone, and complementary simulations are required. We show that first-principles calculations can capture the essential features of experimental XAS of semiconducting polymers, and provide insight into which molecular model, such as oligomers or periodic boundary conditions, are best suited for XAS calculations. Simulated XAS can reveal contributions from individual atoms and be used to visualize molecular orbitals. This allows for improved characterization of molecular orientation and scattering analysis. These predictions lay the groundwork for understanding how chemical makeup is linked to electronic structure, and to properly utilize experiments to characterize semiconducting polymers.

  5. Soft x-ray spectra and collisional ionization equilibrium of iron ions with data upgrade of electron-ion collisions

    NASA Astrophysics Data System (ADS)

    Liang, G. Y.; Wei, H. G.; Zhao, G.; Zhong, J. Y.

    2016-06-01

    Line emissivities and ionic fraction in (non-)equilibrium are crucial for understanding the x-ray and extreme ultraviolet (EUV) spectra. These emission originate from electron-impact excitations for a level population of highly charged ions in coronal-like plasma. Recently, a large amount of excitation data was generated within the R-matrix framework by the computational atomic physics community, especially the UK APAP network. These data take resonances in electron-ion collisions into account appropriately, which enhances the effective excitation rates and also the line emissivities in x-ray and EUV regions. For ionization equilibrium data, the earlier compilation by Mazzotta et al (1998 Astron. Astrophys. Supp. Ser. 133 403) was used extensively by the astronomical community until the update by Bryans et al (2006 Astrophys. J. Supp. Ser. 167 343), as well as the compilation of Dere (2007 Astron. Astrophys. 466 771) for electron-impact ionization rates. In past years, many experimental measurements have been performed of highly charged iron ions in heavy-ion storage ring facilities. In this work, we will investigate the line emissivities and ionization equilibrium of highly charged iron ions by using recent theoretical or experimental data of electron-impact excitations and ionizations.

  6. Computational Screening of 2D Materials for Photocatalysis.

    PubMed

    Singh, Arunima K; Mathew, Kiran; Zhuang, Houlong L; Hennig, Richard G

    2015-03-19

    Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D materials emerging in energy storage and conversion technologies. In this Perspective, we summarize the recent developments in the field of solar water splitting using 2D materials and review a computational screening approach to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting. Computational tools based on density-functional theory can predict the intrinsic properties of potential photocatalyst such as their electronic properties, optical absorbance, and solubility in aqueous solutions. Computational tools enable the exploration of possible routes to enhance the photocatalytic activity of 2D materials by use of mechanical strain, bias potential, doping, and pH. We discuss future research directions and needed method developments for the computational design and optimization of 2D materials for photocatalysis.

  7. 2D materials: Graphene and others

    NASA Astrophysics Data System (ADS)

    Bansal, Suneev Anil; Singh, Amrinder Pal; Kumar, Suresh

    2016-05-01

    Present report reviews the recent advancements in new atomically thick 2D materials. Materials covered in this review are Graphene, Silicene, Germanene, Boron Nitride (BN) and Transition metal chalcogenides (TMC). These materials show extraordinary mechanical, electronic and optical properties which make them suitable candidates for future applications. Apart from unique properties, tune-ability of highly desirable properties of these materials is also an important area to be emphasized on.

  8. AnisWave 2D

    2004-08-01

    AnisWave2D is a 2D finite-difference code for a simulating seismic wave propagation in fully anisotropic materials. The code is implemented to run in parallel over multiple processors and is fully portable. A mesh refinement algorithm has been utilized to allow the grid-spacing to be tailored to the velocity model, avoiding the over-sampling of high-velocity materials that usually occurs in fixed-grid schemes.

  9. SPECTRA OF COSMIC RAY ELECTRONS AND DIFFUSE GAMMA RAYS WITH THE CONSTRAINTS OF AMS-02 AND HESS DATA

    SciTech Connect

    Chen, Ding; Jin, Hong-Bo; Huang, Jing

    2015-10-01

    Recently, AMS-02 reported their results of cosmic ray (CR) observations. In addition to the AMS-02 data, we add HESS data to estimate the spectra of CR electrons and the diffuse gamma rays above TeV. In the conventional diffusion model, a global analysis is performed on the spectral features of CR electrons and the diffuse gamma rays by the GALRPOP package. The results show that the spectrum structure of the primary component of CR electrons cannot be fully reproduced by a simple power law and that the relevant break is around 100 GeV. At the 99% confidence level (C.L.) the injection indices above the break decrease from 2.54 to 2.35, but the ones below the break are only in the range of 2.746–2.751. The spectrum of CR electrons does not need to add TeV cutoff to also match the features of the HESS data. Based on the difference between the fluxes of CR electrons and their primary components, the predicted excess of CR positrons is consistent with the interpretation that these positrons originate from a pulsar or dark matter. In the analysis of the Galactic diffuse gamma rays with the indirect constraint of AMS-02 and HESS data, it is found that the fluxes of Galactic diffuse gamma rays are consistent with the GeV data of the Fermi-Large Area Telescope (LAT) in the high-latitude regions. The results indicate that inverse Compton scattering is the dominant component in the range of hundreds of GeV to tens of TeV, respectively from the high-latitude regions to the low ones, and in all of the regions of the Galaxy the flux of diffuse gamma rays is less than that of CR electrons at the energy scale of 20 TeV.

  10. Spectra of Cosmic Ray Electrons and Diffuse Gamma Rays with the Constraints of AMS-02 and HESS Data

    NASA Astrophysics Data System (ADS)

    Chen, Ding; Huang, Jing; Jin, Hong-Bo

    2015-10-01

    Recently, AMS-02 reported their results of cosmic ray (CR) observations. In addition to the AMS-02 data, we add HESS data to estimate the spectra of CR electrons and the diffuse gamma rays above TeV. In the conventional diffusion model, a global analysis is performed on the spectral features of CR electrons and the diffuse gamma rays by the GALRPOP package. The results show that the spectrum structure of the primary component of CR electrons cannot be fully reproduced by a simple power law and that the relevant break is around 100 GeV. At the 99% confidence level (C.L.) the injection indices above the break decrease from 2.54 to 2.35, but the ones below the break are only in the range of 2.746–2.751. The spectrum of CR electrons does not need to add TeV cutoff to also match the features of the HESS data. Based on the difference between the fluxes of CR electrons and their primary components, the predicted excess of CR positrons is consistent with the interpretation that these positrons originate from a pulsar or dark matter. In the analysis of the Galactic diffuse gamma rays with the indirect constraint of AMS-02 and HESS data, it is found that the fluxes of Galactic diffuse gamma rays are consistent with the GeV data of the Fermi-Large Area Telescope (LAT) in the high-latitude regions. The results indicate that inverse Compton scattering is the dominant component in the range of hundreds of GeV to tens of TeV, respectively from the high-latitude regions to the low ones, and in all of the regions of the Galaxy the flux of diffuse gamma rays is less than that of CR electrons at the energy scale of 20 TeV.

  11. EAS electron and muon distributions and size spectra from the GAMMA installation

    NASA Astrophysics Data System (ADS)

    Eganov, V. S.; Garyaka, A. P.; Korkotian, E. V.; Mamidjanian, E. A.; Martirosov, R. M.; Procureur, J.; Sogoyan, H. E.; Zazyan, M. Z.

    2000-09-01

    The phenomenological characteristics of the electron and muon components of extensive air showers with the range 105≤Ne≤107 are obtained from the GAMMA installation of the ANI experiment at Mt Aragats in Armenia at an observation level of 700 g cm-2. The experimental results are compared with other experiments and with the simulation carried out using the CORSIKA code and ARES package.

  12. New Approach on Quantification of Porosity of Thin Films via Electron-Excited X-ray Spectra.

    PubMed

    Ortel, Erik; Hertwig, Andreas; Berger, Dirk; Esposito, Pasquale; Rossi, Andrea M; Kraehnert, Ralph; Hodoroaba, Vasile-Dan

    2016-07-19

    One of the crucial characteristics of functionalized thin films is their porosity (i.e., the ratio between the pore volume and the volume of the whole film). Due to the very low amount of material per coated area corresponding to thin films, it is a challenge for analytics to measure the film porosity. In this work, we present an approach to determine the porosity of thin films by means of electron probe microanalysis (EPMA) either by wavelength-dispersive X-ray spectrometry (WDX) or by energy-dispersive X-ray spectrometry (EDX) with a scanning electron microscope (SEM). The procedure is based on the calculation of the film mass deposition from electron-excited X-ray spectra. The mass deposition is converted into film density by division of measured film thickness. Finally, the film porosity is calculated from the measured film density and the density of bulk, nonporous film material. The general applicability of the procedure to determine the porosity is demonstrated on thin templated mesoporous TiO2 films, dip-coated on silicon wafer, with controlled porosity in the range of 15 to 50%. The high accuracy of the mass deposition as determined from X-ray spectra was validated with independent methods (ICP-OES and weighing). Furthermore, for the validation of the porosity results, ellipsometry, interference fringes method (IFM), and focused ion beam (FIB) cross sectioning were employed as independent techniques. Hence, the approach proposed in the present study is proven to be suited as a new analytical tool for accurate and relatively fast determination of the porosity of thin films. PMID:27334649

  13. Effect of surface ligands on optical and electronic spectra of semiconductor nanoclusters.

    PubMed

    Kilina, Svetlana; Ivanov, Sergei; Tretiak, Sergei

    2009-06-10

    We investigate the impact of ligands on the morphology, electronic structure, and optical response of the Cd(33)Se(33) cluster, which overlaps in size with the smallest synthesized CdSe nanocrystal quantum dots (QDs). Our density functional theory calculations demonstrate significant surface reorganization for both the bare cluster and the cluster capped with amine or phosphine oxide model ligands. We observe strong surface-ligand interactions leading to substantial charge redistribution and polarization effects on the surface. These effects result in the development of hybridized states, for which the electronic density is spread over the cluster and the ligands. The loss of one of the passivating ligands leads to either optically dark or bright additional states inside of the band gap, depending on the position of the leaving ligand on the QD surface. However, for fully ligated QDs, neither the ligand-localized nor hybridized molecular orbitals appear as trap states inside or near the band gap of the QD. Instead, being mostly optically dark, dense hybridized states could open new relaxation channels for high-energy photoexcitations. Comparing QDs passivated by different ligands, we also found that hybridized states are denser at the edge of the conduction band of the cluster ligated with phosphine oxide molecules than that with primary amines. Such a different manifestation of ligand binding may potentially lead to faster electron relaxation in QDs passivated by phosphine oxide than by amine ligands. PMID:19425603

  14. The role of ligands in the optical and electronic spectra of CdSe nanoclusters

    SciTech Connect

    Kilina, Svletana; Sergei, Ivanov A; Victor, Klimov I; Sergei, Tretiak

    2008-01-01

    We investigate the impact of ligands on morphology, electronic structure, and optical response of the Cd33Se33 cluster, which already overlapps in size with the smallest synthesized CdSe quantum dots (QDs). Our Density Functional Theory (DFT) calculations demonstrate significant surface reorganization both for the bare cluster and for the cluster capped by amine and phosphine oxide ligand models. We observe strong surface-ligand interactions leading to substantial charge redistribution and polarization effects on the surface. This effect results in the appearance of hybridized states, where the electronic density is spread over the cluster and the ligands. Neither the ligand's nor hybridized molecular orbitals appear as trap states inside or near the band gap of the QD. Instead, being optically dark, dense hybridized states from the edges of the valence and the conduction bands could open new relaxation channels for high energy photoexcitations. Comparing quantum dots passivated by different ligands, we found that hybridized states are denser in at the edge of the conduction band of the cluster ligated with phosphine oxide molecules than that with primary amines. Such a different manifestation of ligand binding may potentially lead to the faster electron relaxation in dots passivated by phosphine oxide than by amine ligands, which is in agreement with experimental data.

  15. Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.

    PubMed

    Borges, Itamar

    2014-03-01

    Singlet, triplet and ionized states of the energetic molecule 1,1-diamino-2,2-dinitroethylene, known as FOX-7 or DADNE, were investigated using the symmetry-adapted-cluster configuration interaction (SAC-CI) ab initio wave function. The 20 computed singlet transitions, with 2 exceptions, were bright. The most intense singlet transitions were of the n₀→π type-typical of molecules having nitro groups. Fast intersystem crossing (ISC) from the 1¹A, 2¹A and 8¹A bright singlet transitions is possible. Other feasible ISC processes are discussed. The computed singlet and ionization spectra have similar features when compared to nitramide and N,N-dimethylnitramine molecules, which have only a nitro group. The ionization energies of the first 20 states have differences in comparison with Koopmans' energy values that can reach 3 eV. Moreover, the character of the first ionized states, dominated by single ionizations, is not the same when compared with the character resulting from application of Koopmans' theorem.

  16. Synthetic Covalent and Non-Covalent 2D Materials.

    PubMed

    Boott, Charlotte E; Nazemi, Ali; Manners, Ian

    2015-11-16

    The creation of synthetic 2D materials represents an attractive challenge that is ultimately driven by their prospective uses in, for example, electronics, biomedicine, catalysis, sensing, and as membranes for separation and filtration. This Review illustrates some recent advances in this diverse field with a focus on covalent and non-covalent 2D polymers and frameworks, and self-assembled 2D materials derived from nanoparticles, homopolymers, and block copolymers.

  17. Electron magnetic moment from geonium spectra: Early experiments and background concepts

    NASA Astrophysics Data System (ADS)

    van Dyck, Robert S., Jr.; Schwinberg, Paul B.; Dehmelt, Hans G.

    1986-08-01

    The magnetic moment of a free electron has been measured by observing both its low-energy spin and cyclotron resonances (at νs=ωs/2π and νc=ωc/2π, respectively) by means of a sensitive frequency-shift technique. Using radiation and tuned-circuit damping of a single electron, isolated in a special anharmonicity-compensated Penning trap, also cooled to 4 K, the electron's motion is brought nearly to rest, thus preparing it in a cold quasipermanent state of the geonium ``atom.'' The magnetic-coupling scheme, described as a continuous Stern-Gerlach effect, is made possible through a weak Lawrence magnetic bottle which causes the very narrow axial resonance, at νz=ωz/2π for the harmonically bound electron, to change in frequency by a small fixed amount δ per unit change in magnetic quantum number. Spin flips are indirectly induced by a scheme which weakly drives the axial motion at the νa=ωa/2π spin-cyclotron difference frequency within the inhomogeneous magnetic field, thus yielding a measure of ωa≡ωs-ωc. The magnetic moment μs in terms of the Bohr magneton μB equals (1/2) the spin's g factor, which in turn is described by ωs and ωc: g=2μs/μB=2ωs/ωc. In a Penning trap, however, these resonance frequencies are obtained from the observed cyclotron frequency at ω'c=ωc-δe and the observed anomaly frequency at ω'a=ωs-ω'c, which are related by the small electric shift δe computed using the measured axial frequency and 2δeω'c=ωz 2. This last expression, derived for a perfectly axially symmetric trap, happens to be practically invariant against small imperfections in the electric quadrupole field (error in ωc<10-16). The magnetic-bottle-determined line shapes are analyzed and found to have sharp low-frequency edge features which correspond to the electron being temporarily at the trap center and at the bottom of the magnetic well. Relativistic shifts are considered and found to be <10-11. Our result at the time of submission, g/2=1.001 159

  18. 2D Spinodal Decomposition in Forced Turbulence

    NASA Astrophysics Data System (ADS)

    Fan, Xiang; Diamond, Patrick; Chacon, Luis; Li, Hui

    2015-11-01

    Spinodal decomposition is a second order phase transition for binary fluid mixture, from one thermodynamic phase to form two coexisting phases. The governing equation for this coarsening process below critical temperature, Cahn-Hilliard Equation, is very similar to 2D MHD Equation, especially the conserved quantities have a close correspondence between each other, so theories for MHD turbulence are used to study spinodal decomposition in forced turbulence. Domain size is increased with time along with the inverse cascade, and the length scale can be arrested by a forced turbulence with direct cascade. The two competing mechanisms lead to a stabilized domain size length scale, which can be characterized by Hinze Scale. The 2D spinodal decomposition in forced turbulence is studied by both theory and simulation with ``pixie2d.'' This work focuses on the relation between Hinze scale and spectra and cascades. Similarities and differences between spinodal decomposition and MHD are investigated. Also some transport properties are studied following MHD theories. This work is supported by the Department of Energy under Award Number DE-FG02-04ER54738.

  19. Energy spectra of field emission electrons from a W<310> tip

    NASA Astrophysics Data System (ADS)

    Ogawa, H.; Arai, N.; Nagaoka, K.; Uchiyama, S.; Yamashita, T.; Itoh, H.; Oshima, C.

    1996-06-01

    Total energy distributions of field emission electrons from a single crystal <310>-oriented tungsten tip have been measured at temperatures of 80 and 300 K and in the emission current region from 10 -8 to 10 -6 A. We have used a high resolution field emission spectrometer computer-controlled by a low-noise power supply developed in this experiment. The main part of the observed distributions agree with the theoretical ones calculated on the basis of the Fowler-Nordheim theory, while discrepancies have been observed in two regions.

  20. Processing and quantification of x-ray energy dispersive spectra in the Analytical Electron Microscope

    SciTech Connect

    Zaluzec, N.J.

    1988-08-01

    Spectral processing in x-ray energy dispersive spectroscopy deals with the extraction of characteristic signals from experimental data. In this text, the four basic procedures for this methodology are reviewed and their limitations outlined. Quantification, on the other hand, deals with the interpretation of the information obtained from spectral processing. Here the limitations are for the most part instrumental in nature. The prospects of higher voltage operation does not, in theory, present any new problems and may in fact prove to be more desirable assuming that electron damage effects do not preclude analysis. 28 refs., 6 figs.

  1. A simple method to determine bond lengths and excited state surfaces from electronic-vibrational spectra

    NASA Astrophysics Data System (ADS)

    Lee, Soo-Y.; Lai, Choy-Heng

    1990-03-01

    A fast and efficient method using the spectral moments of an electronic—vibrational spectrum is described to determine the harmonic and Morse potential fits to the excited state potential in the Franck—Condon region. Some of the drawbacks of the Franck—Condon least-squares fitting procedure are overcome by the moment method. The method is applied to some diatomics of current interest, spanning a wide range of bond length change in the electronic transition. The accuracy of the results suggests that the spectral moment method can be a replacement for the traditional and still popular Franck—Condon analysis.

  2. The Electronic Spectra of CaN2(+) and Ca(N2)2(+)

    NASA Technical Reports Server (NTRS)

    Rodriguez-Santiago, Luis; Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

    1998-01-01

    The ground and low-lying electronic states of CaN2(+) are studied at several levels of theory. The results for the X(sup 2)Sigma(+) state and the excited (2)(sup 2)Pi state, arising from occupying the Ca 4p orbital, are in good agreement with experiment. The analogous states of Ca(N2)2(+) are studied using the same theoretical approaches, and predictions are made as to the changes caused by the addition of the second N2 ligand.

  3. Nuclear structure corrections in the energy spectra of electronic and muonic deuterium

    SciTech Connect

    Faustov, R.N.; Martynenko, A.P.

    2003-05-01

    The one-loop nuclear structure corrections of order (Z{alpha}){sup 5} to the Lamb shift and hyperfine splitting of deuterium are calculated. The contribution of the deuteron structure effects to the isotope shifts (ep)-(ed) and ({mu}p)-({mu}d) in the interval 1S-2S is obtained on the basis of modern experimental data on the deuteron electromagnetic form factors. Comparison with similar contributions to the Lamb shift for electronic and muonic hydrogen shows that the relative contribution due to the nuclear structure increases on passing from hydrogen to deuterium.

  4. Electron Double Ionization Cross Section in Sodium Obtained from Kαh Hypersatellite Spectra

    NASA Astrophysics Data System (ADS)

    Lahtinen, J.; Keski-Rahkonen, O.

    1983-05-01

    The Kαh hypersatellite spectrum of Na metal has been measured in electron excitation with voltages from 4 to 25 kV. The spectrum shows lines with initial K-2 (Kα2h) and K-2 L-1 holes. The energies of these lines as well as the K2 binding energy have been determined and compared with theoretical calculations. The intensity of the line group with K-2 L-1 initial configuration relative to the K-2 group has been measured and found to be in agreement with simple shake-off calculation. The electron double ionization cross section (EDC) of the K-shell has been determined from both thick and thin target measurements using the method developed by Saijonmaa and Keski-Rahkonen, and found to yield equivalent results. The EDC has also been calculated theoretically using classical and quantum mechanical binary encounter approximations as devised by Saijonmaa. Theory reproduces fairly well the magnitude and the atomic number dependence of the EDC whereas the shape of the EDC-curve as function of energy deviates clearly from observed values.

  5. Novel collective autoionization process observed in electron spectra of He clusters.

    PubMed

    Ovcharenko, Y; Lyamayev, V; Katzy, R; Devetta, M; LaForge, A; O'Keeffe, P; Plekan, O; Finetti, P; Di Fraia, M; Mudrich, M; Krikunova, M; Piseri, P; Coreno, M; Brauer, N B; Mazza, T; Stranges, S; Grazioli, C; Richter, R; Prince, K C; Drabbels, M; Callegari, C; Stienkemeier, F; Möller, T

    2014-02-21

    The ionization dynamics of He nanodroplets irradiated with intense femtosecond extreme ultraviolet pulses of up to 1013  W/cm2 power density have been investigated by photoelectron spectroscopy. Helium droplets were resonantly excited to atomiclike 2p states with a photon energy of 21.4 eV, below the ionization potential (Ip), and directly into the ionization continuum with 42.8 eV photons. While electron emission following direct ionization above Ip is well explained within a model based on a sequence of direct electron emission events, the resonant excitation provides evidence of a new, collective ionization mechanism involving many excited atomiclike 2p states. With increasing power density the direct photoline due to an interatomic Coulombic decay disappears. It indicates that ionization occurs due to energy exchange between at least three excited atoms proceeding on a femtosecond time scale. In agreement with recent theoretical work the novel ionization process is very efficient and it is expected to be important for many other systems. PMID:24579595

  6. Electronic Spectra of Protonated Fluoranthene in a Neon Matrix and Gas Phase at 10 K.

    PubMed

    Chakraborty, A; Rice, C A; Hardy, F-X; Fulara, J; Maier, J P

    2016-07-14

    Four electronic systems with origin bands at 759.5, 559.3, 476.3, and 385.5 nm are detected in a 6 K neon matrix following deposition of mass-selected protonated fluoranthene C16H11(+) produced from a reaction of neutral vapor and ethanol in a hot-cathode ion source. Two cationic isomers are identified as the carriers of these band systems. The 559.3, 476.3, and 385.5 nm absorptions are assigned to 4,3,2 (1)A' ← X (1)A' transitions of isomer E(+) (γ-) and the 2 (1)A' ← X (1)A' system at 759.5 nm is of isomer C(+) (α-) of protonated fluoranthene on the basis of theoretical predictions. The electronic spectrum of E(+) was also recorded in the gas phase using a resonant 1 + 1 two-photon excitation-dissociation technique in an ion trap at vibrational and rotational temperatures of 10 K. The 3,2 (1)A' ← X (1)A' transitions have origin band maxima at 558.28 ± 0.01 and 474.92 ± 0.01 nm. Both the 2 (1)A' and 3 (1)A' excited states have a distinct vibrational pattern with lifetimes on the order of 1 ps. PMID:26837823

  7. Electronic Spectra of Protonated Fluoranthene in a Neon Matrix and Gas Phase at 10 K.

    PubMed

    Chakraborty, A; Rice, C A; Hardy, F-X; Fulara, J; Maier, J P

    2016-07-14

    Four electronic systems with origin bands at 759.5, 559.3, 476.3, and 385.5 nm are detected in a 6 K neon matrix following deposition of mass-selected protonated fluoranthene C16H11(+) produced from a reaction of neutral vapor and ethanol in a hot-cathode ion source. Two cationic isomers are identified as the carriers of these band systems. The 559.3, 476.3, and 385.5 nm absorptions are assigned to 4,3,2 (1)A' ← X (1)A' transitions of isomer E(+) (γ-) and the 2 (1)A' ← X (1)A' system at 759.5 nm is of isomer C(+) (α-) of protonated fluoranthene on the basis of theoretical predictions. The electronic spectrum of E(+) was also recorded in the gas phase using a resonant 1 + 1 two-photon excitation-dissociation technique in an ion trap at vibrational and rotational temperatures of 10 K. The 3,2 (1)A' ← X (1)A' transitions have origin band maxima at 558.28 ± 0.01 and 474.92 ± 0.01 nm. Both the 2 (1)A' and 3 (1)A' excited states have a distinct vibrational pattern with lifetimes on the order of 1 ps.

  8. Computational tools for the interpretation of electron spin resonance spectra in solution

    NASA Astrophysics Data System (ADS)

    Zerbetto, Mirco; Licari, Daniele; Barone, Vincenzo; Polimeno, Antonino

    2013-10-01

    Spectroscopic observables can be used for monitoring relaxation processes of molecules. In particular, electron spin resonance of stable multi-radicals is sensitive to the details of the rotational and internal dynamics in rigid and flexible molecules. Integration with advanced theoretical/computational methods proves to be particularly effective to acquire direct information on long-range relaxation processes, based on molecular dynamics, multi-scale approaches and coarse-graining treatments. Together, experimental data and computational interpretation provide a way to understand the effect of chemical changes on specific systems. In this paper we review computational tools aimed at the characterisation of dynamical properties of molecules gathered from electron spin resonance measurements. Stochastic models are employed, based on a number of structural parameters that are calculated at atomistic and/or mesoscopic level depending on their nature. Open source software tools built as user-friendly 'virtual spectroscopes' targeted for use by experimentalists are provided as a kind of extension of the laboratory equipment. An overview of their range of applicability is provided.

  9. Infrared and Ultraviolet Spectra of Methane Diluted in Solid Nitrogen and Irradiated with Electrons during Deposition at Various Temperatures

    NASA Astrophysics Data System (ADS)

    Chin, Chih-Hao; Chen, Sian-Cong; Liu, Meng-Chen; Huang, Tzu-Ping; Wu, Yu-Jong

    2016-06-01

    We recorded the infrared and ultraviolet absorption spectra of CH4:N2 matrix samples that underwent electron bombardment during deposition in the temperature range of 10-44 K. In contrast to a previous experiment on the IR spectroscopy of electron-bombarded icy samples, methyl and azide radicals became the main products upon electron bombardment during deposition; furthermore, reduced production of nitrile species was observed for deposition at 10 and 20 K. On the other hand, for deposition above 33 K, the observed bands of the radical species (such as methyl and azide) decreased, and bands of large nitriles appeared. This observation may suggest that radical species easily diffuse and recombine to form more complex molecules in solid nitrogen at higher temperatures. Further measurements of similar samples at 10-33 K in the UV region revealed the intense band of azide radicals at 272.5 nm and weak, broad, overlapping features of methyl and azide radicals in the 225-197 nm region. For deposition at 44 K, only a broad feature centered at 219.4 nm was observed, and the possible carriers of nitrile species were proposed based on the corresponding IR spectrum and theoretical predictions of excitation energy. This band is similar to the observed absorption feature of Pluto’s surface recorded by the Hubble telescope in terms of both band position and bandwidth. Our findings therefore further support the suggestion that complex nitrile species may exist on the surface of Pluto.

  10. Time evolution of endpoint energy of Bremsstrahlung spectra and ion production from an electron cyclotron resonance ion source

    SciTech Connect

    Tarvainen, Ollie; Ropponen, Tommi; Jones, Peter; Kalvas, Taneli

    2008-01-01

    Electron cyclotron resonance ion sources (ECRIS) are used to produce high charge state heavy ion beams for the use of nuclear and materials science, for instance. The most powerful ECR ion sources today are superconducting. One of the problems with superconducting ECR ion sources is the use of high radio frequency (RF) power which results in bremsstrahlung radiation adding an extra heat load to the cryostat. In order to understand the electron heating process and timescales in the ECR plasma, time evolution measurement of ECR bremsstrahlung was carried out. In the measurements JYFL 14 GHz ECRIS was operated in a pulsed mode and bremsstrahlung data from several hundred RF pulses was recorded. Time evolution of ion production was also studied and compared to one of the electron heating theories. To analyze the measurement data at C++ program was developed. Endpoint energies of the bremsstrahlung spectra as a function of axial magnetic field strength, pressure and RF power are presented and ion production timescales obtained from the measurements are compared to bremsstrahlung emission timescales and one of the stochastic heating theories.

  11. Resistively detected NMR spectra of the crystal states of the two-dimensional electron gas in a quantizing magnetic field

    NASA Astrophysics Data System (ADS)

    Côté, R.; Simoneau, Alexandre M.

    2016-02-01

    Transport experiments on the two-dimensional electron gas (2DEG) confined into a semiconductor quantum well and subjected to a quantizing magnetic field have uncovered a rich variety of uniform and nonuniform phases such as the Laughlin liquids, the Wigner, bubble, and Skyrme crystals, and the quantum Hall stripe state. Optically pumped nuclear magnetic resonance (OP-NMR) has also been extremely useful in studying the magnetization and dynamics of electron solids with exotic spin textures such as the Skyrme crystal. Recently, it has been demonstrated that a related technique, resistively-detected nuclear magnetic resonance (RD-NMR), could be a good tool to study the topography of the electron solids in the fractional and integer quantum Hall regimes. In this work, we compute theoretically the RD-NMR line shapes of various crystal phases of the 2DEG and study the relation between their spin density and texture and their NMR spectra. This allows us to evaluate the ability of the RD-NMR to discriminate between the various types of crystal states.

  12. The electronic structure and spectra of Ru(II) and Ru(III) complexes with imidazole and its derivatives

    NASA Astrophysics Data System (ADS)

    Rogachevsky, I. V.; Baranovski, V. I.

    2000-12-01

    The calculations of the electronic structure and spectra of [Ru(NH 3) 5L] 2+ (L=imidazole, histidine) and [Ru(NH 3) 5L] 3+ (L=imidazole, N-imidazolate anion, 4-methylimidazole, 4-methyl-1 N-imidazolate anion and 1 N-bound histidine) complexes are performed in the framework of the CI method in the INDO/CNDO approximation. The MO diagram is obtained. The assignment of all transitions with energies of 4-5 eV is made and the nature of corresponding excited states is discussed. For the Ru(II) complexes, the lower energy observable transition is assigned to d→π* type, whereas the higher energy one is assigned to π→π* type. In the spectra of the Ru(III) complexes with charged ligands both transitions are of π→d character, while in the case of uncharged ligands, the higher energy transition mostly incorporates π→π* excitations.

  13. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.

    PubMed

    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.

  14. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

    NASA Astrophysics Data System (ADS)

    Goings, Joshua J.; Li, Xiaosong

    2016-06-01

    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. NMR Spectra Transformed by Electron-Nuclear Coupling as Indicator of Structural Peculiarities of Magnetically Active Molecular Systems.

    PubMed

    Voronov, Vladimir K

    2016-09-01

    The peculiarities of nuclear spin relaxation in the paramagnetic systems have been analyzed taking into account the exchange processes. The analysis is based on the modified Solomon-Bloembergen equations. In this line, the conditions of detecting of the NMR signals of samples are discussed depending on resonance frequency of the NMR spectrometer and characteristic relaxation time. On this basis, (1)H NMR spectra of cobalt semiquinolate complex have been analyzed. It has been shown that the satellite signals observed in the spectrum are caused by hyperfine coupling of the tert-butyl group protons with α and β states (localized on pz orbital of the aromatic carbon) of unpaired electron spin. The relaxation process of the resonance protons is controlled by paramagnetic dipole-dipole coupling. The contact hyperfine coupling does not contribute to the paramagnetic broadening. A mechanism involving paramagnetic molecular structures, which are responsible for intramolecular exchange processes in the cobalt semiquinolate complex, is given. PMID:27513208

  16. Electronic absorption spectra of H₂C₆O⁺ isomers: produced by ion-molecule reactions.

    PubMed

    Chakraborty, Arghya; Fulara, Jan; Maier, John P

    2015-01-01

    Three absorption systems with origins at 354, 497, and 528 nm were detected after mass-selected deposition of H2C6O(+) in a 6 K neon matrix. The ions were formed by the reaction of C2O with HC4H(+) in a mixture of C3O2 and diacetylene in a hot cathode source, or by dissociative ionization of tetrabromocyclohexadienone. The 497 and 354 nm systems are assigned to the 1(2)A″ ← X(2)A″ and 2(2)A″ ← X(2)A″ electronic transitions of B(+), (2-ethynylcycloallyl)methanone cation, and the 528 nm absorption to the 1(2)A2 ← X(2)B1 transition of F(+), 2-ethynylbut-3-yn-1-enone-1-ylide, on the basis of calculated excitation energies with CASPT2. PMID:25495044

  17. Electronic absorption spectra of protonated pyrene and coronene in neon matrixes.

    PubMed

    Garkusha, Iryna; Fulara, Jan; Sarre, Peter J; Maier, John P

    2011-10-13

    Protonated pyrene and coronene have been isolated in 6 K neon matrixes. The cations were produced in the reaction of the parent aromatics with protonated ethanol in a hot-cathode discharge source, mass selected, and co-deposited with neon. Three electronic transitions of the most stable isomer of protonated pyrene and four of protonated coronene were recorded. The strongest, S(1) ← S(0) transitions, are in the visible region, with onset at 487.5 nm for protonated pyrene and 695.6 nm for protonated coronene. The corresponding neutrals were also observed. The absorptions were assigned on the basis of ab initio coupled-cluster and time-dependent density functional theory calculations. The astrophysical relevance of protonated polycyclic aromatic hydrocarbons is discussed.

  18. Visible to Near Infrared Emission Spectra of Electron-Excited H2

    NASA Technical Reports Server (NTRS)

    Aguilar, A.; James, G. K.; Ajello, J. M.; Abgrall, H.; Roueff, E.

    2006-01-01

    The electron-impact induced fluorescence spectrum of H2 at 100 eV from 700 nm to 950 nm at a spectral resolution of between 0.2 nm to 0.3 nm has been measured. The laboratory spectrum has been compared with our theoretical simulated spectrum obtained by calculating the lines emission cross sections from the upper states of g symmetry (EF, GK, HH, P, O ; I, R, J, S ) towards the states of u symmetry (B, C, B', D) of H2. The nine above Born-Openheimer g-upper states have been coupled together as well as the four above Born-Openheimer u-lower states. The comparison seems adequate with few minor discrepancies.

  19. Anharmonic Effects on the Electron-Energy Spectra of Surface Vibrations

    NASA Astrophysics Data System (ADS)

    Ariyasu, Janice Carol

    First, we consider the effect of lateral interactions on double losses and overtones in electron-energy-loss studies of surface vibrations. We develop a theory of two-phonon losses in the dipole-dominated regime of small -angle scattering. Our calculation employs the simple model of an ordered overlayer of molecules adsorbed on a crystal surface. With this model, we can identify two features; one which corresponds to the double loss and another which corresponds the excitation of an overtone. We then study the role of lateral interactions in each. We find that the presence of lateral interactions affects the position of the overtone relative to the double loss, and influences both its width and shape. The implications of these results are discussed, particularly as they relate to estimates of dissociation energies by the Birge-Sponer procedure. Next, we consider the anharmonic damping of adsorbate vibrations, with specific applications to species (S, O, and CO) adsorbed on the Ni(100) and Ni(111) surfaces. Our attention is restricted to adsorbate modes that can decay by two-phonon processes to one substrate phonon and either another substrate mode phonon or to a phonon of a mode that is localized on the adsorbate. The magnitude and temperature variation of the linewidth of adsorbate modes by this mechanism is explored; we find that near room temperature the calculated linewidths vary linearly with temperature. We also simulate the inhomogeneous broadening produced by disorder by considering the eigenfrequencies of infrared -active modes. Finally, we consider the diffuse scattering of electrons from surfaces by long-wavelength, acoustic phonons. The mechanism that we explore is the modulation of the image potential from ripples induced in the surface profile by thermally-excited surface and bulk phonons. We compare our results with earlier studies, and with the scattering produced by the dynamic-dipole moment of the surface atoms.

  20. Characterization of a 2D soft x-ray tomography camera with discrimination in energy bands

    SciTech Connect

    Romano, A.; Pacella, D.; Gabellieri, L.; Tilia, B.; Piergotti, V.; Mazon, D.; Malard, P.

    2010-10-15

    A gas detector with a 2D pixel readout is proposed for a future soft x-ray (SXR) tomography with discrimination in energy bands separately per pixel. The detector has three gas electron multiplier foils for the electron amplification and it offers the advantage, compared with the single stage, to be less sensitive to neutrons and gammas. The energy resolution and the detection efficiency of the detector have been accurately studied in the laboratory with continuous SXR spectra produced by an electronic tube and line emissions produced by fluorescence (K, Fe, and Mo) in the range of 3-17 keV. The front-end electronics, working in photon counting mode with a selectable threshold for pulse discrimination, is optimized for high rates. The distribution of the pulse amplitude has been indirectly derived by means of scans of the threshold. Scans in detector gain have also been performed to assess the capability of selecting different energy ranges.