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Sample records for ab electronic tubes

  1. Electron tube

    DOEpatents

    Suyama, Motohiro; Fukasawa, Atsuhito; Arisaka, Katsushi; Wang, Hanguo

    2011-12-20

    An electron tube of the present invention includes: a vacuum vessel including a face plate portion made of synthetic silica and having a surface on which a photoelectric surface is provided, a stem portion arranged facing the photoelectric surface and made of synthetic silica, and a side tube portion having one end connected to the face plate portion and the other end connected to the stem portion and made of synthetic silica; a projection portion arranged in the vacuum vessel, extending from the stem portion toward the photoelectric surface, and made of synthetic silica; and an electron detector arranged on the projection portion, for detecting electrons from the photoelectric surface, and made of silicon.

  2. Ion plated electronic tube device

    DOEpatents

    Meek, T.T.

    1983-10-18

    An electronic tube and associated circuitry which is produced by ion plating techniques. The process is carried out in an automated process whereby both active and passive devices are produced at very low cost. The circuitry is extremely reliable and is capable of functioning in both high radiation and high temperature environments. The size of the electronic tubes produced are more than an order of magnitude smaller than conventional electronic tubes.

  3. Electron tubes for industrial applications

    NASA Astrophysics Data System (ADS)

    Gellert, Bernd

    1994-05-01

    This report reviews research and development efforts within the last years for vacuum electron tubes, in particular power grid tubes for industrial applications. Physical and chemical effects are discussed that determine the performance of todays devices. Due to the progress made in the fundamental understanding of materials and newly developed processes the reliability and reproducibility of power grid tubes could be improved considerably. Modern computer controlled manufacturing methods ensure a high reproducibility of production and continuous quality certification according to ISO 9001 guarantees future high quality standards. Some typical applications of these tubes are given as an example.

  4. Vacuum and the electron tube industry

    NASA Astrophysics Data System (ADS)

    Redhead, P. A.

    2005-07-01

    The electron tube industry started with the patenting of the thermionic diode by John Ambrose Fleming in 1904. The vacuum technology used by the infant tube industry was copied from the existing incandescent lamp industry. The growing demands for electron tubes for the military in the first world war led to major improvements in pumps and processing methods. By the 1920s, mass production methods were developing to satisfy the demands for receiving tubes by the burgeoning radio industry. Further expansion in the 1930s and 1940s resulted in improvements in automatic equipment for pumping vacuum tubes leading to the massive production rates of electron tubes in the second world war and the following two decades. The demand for radar during the war resulted in the development of techniques for large-scale production of microwave tubes and CRTs, the latter technology being put to good use later in TV picture tube production. The commercial introduction of the transistor ended the massive demand for receiving tubes. This review concentrates on the vacuum technology developed for receiving tube production.

  5. Brushless dc motor uses electron beam switching tube as commutator

    NASA Technical Reports Server (NTRS)

    Studer, P.

    1965-01-01

    Electron beam switching tube eliminates physical contact between rotor and stator in brushless dc motor. The tube and associated circuitry control the output of a dc source to sequentially energize the motor stator windings.

  6. Ab initio study of hot electrons in GaAs.

    PubMed

    Bernardi, Marco; Vigil-Fowler, Derek; Ong, Chin Shen; Neaton, Jeffrey B; Louie, Steven G

    2015-04-28

    Hot carrier dynamics critically impacts the performance of electronic, optoelectronic, photovoltaic, and plasmonic devices. Hot carriers lose energy over nanometer lengths and picosecond timescales and thus are challenging to study experimentally, whereas calculations of hot carrier dynamics are cumbersome and dominated by empirical approaches. In this work, we present ab initio calculations of hot electrons in gallium arsenide (GaAs) using density functional theory and many-body perturbation theory. Our computed electron-phonon relaxation times at the onset of the Γ, L, and X valleys are in excellent agreement with ultrafast optical experiments and show that the ultrafast (tens of femtoseconds) hot electron decay times observed experimentally arise from electron-phonon scattering. This result is an important advance to resolve a controversy on hot electron cooling in GaAs. We further find that, contrary to common notions, all optical and acoustic modes contribute substantially to electron-phonon scattering, with a dominant contribution from transverse acoustic modes. This work provides definitive microscopic insight into hot electrons in GaAs and enables accurate ab initio computation of hot carriers in advanced materials.

  7. Ab Initio Electronic Relaxation Times and Transport in Noble Metals

    NASA Astrophysics Data System (ADS)

    Mustafa, Jamal I.; Bernardi, Marco; Neaton, Jeffrey B.; Louie, Steven G.

    Relaxation times employed to study electron transport in metals are typically assumed to be constants and obtained empirically using the Drude model. Here, we employ ab initio calculations to compute the electron-phonon relaxation times of Cu, Ag, and Au, and find that they vary significantly on the Fermi surface, spanning ~15 -45 fs. We compute room temperature resistivities in excellent agreement with experiment by combining GW bandstructures, Wannier-interpolated band velocities, and ab initio relaxation times. Our calculations are compared to other approximations used for the relaxation times. Additionally, an importance sampling scheme is introduced to speed up the convergence of resistivity and transport calculations by sampling directly points on the Fermi surface. This work was supported by NSF Grant No. DMR15-1508412 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.

  8. dc-plasma-sprayed electronic-tube device

    DOEpatents

    Meek, T.T.

    1982-01-29

    An electronic tube and associated circuitry which is produced by dc plasma arc spraying techniques is described. The process is carried out in a single step automated process whereby both active and passive devices are produced at very low cost. The circuitry is extremely reliable and is capable of functioning in both high radiation and high temperature environments. The size of the electronic tubes produced are more than an order of magnitude smaller than conventional electronic tubes.

  9. Split glass tube assures quality in electron beam brazing

    NASA Technical Reports Server (NTRS)

    Kressin, W. J.

    1966-01-01

    Sealed enclosure of heat-resistant glass tubing and silicone rubber molds provide good visibility for electron beam brazing of metal tubes in an inert gas atmosphere. The glass tubing and rubber molds, which are bonded together, are easily applied to and removed from the brazing area by operation of a clamp.

  10. Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes.

    PubMed

    Srivastava, Anurag; Jain, Sumit Kumar; Khare, Purnima Swarup

    2014-03-01

    Stability and electronic properties of zigzag (3 ≤ n ≤ 16) gallium phosphide nanotubes (GaP NTs) have been analyzed by employing a systematic ab-intio approach based on density functional theory using generalized gradient approximation with revised Perdew Burke Ernzerhoff type parameterization. Diameter dependence of bond length, buckling, binding energy, and band gap has been investigated and the analysis shows that the bond length and buckling decreases with increasing diameter of the tube, highest binding energy of (16, 0) confirms this as the most stable amongst all the NTs taken into consideration. The present GaP NTs shows direct band gap and it increases with diameter of the tubes. Using a two probe model for (4, 0) NT the I-V relationship shows an exponential increase in current on applying bias voltage beyond 1.73 volt.

  11. Ab initio study of hot electrons in GaAs

    PubMed Central

    Bernardi, Marco; Vigil-Fowler, Derek; Ong, Chin Shen; Neaton, Jeffrey B.; Louie, Steven G.

    2015-01-01

    Hot carrier dynamics critically impacts the performance of electronic, optoelectronic, photovoltaic, and plasmonic devices. Hot carriers lose energy over nanometer lengths and picosecond timescales and thus are challenging to study experimentally, whereas calculations of hot carrier dynamics are cumbersome and dominated by empirical approaches. In this work, we present ab initio calculations of hot electrons in gallium arsenide (GaAs) using density functional theory and many-body perturbation theory. Our computed electron–phonon relaxation times at the onset of the Γ, L, and X valleys are in excellent agreement with ultrafast optical experiments and show that the ultrafast (tens of femtoseconds) hot electron decay times observed experimentally arise from electron–phonon scattering. This result is an important advance to resolve a controversy on hot electron cooling in GaAs. We further find that, contrary to common notions, all optical and acoustic modes contribute substantially to electron–phonon scattering, with a dominant contribution from transverse acoustic modes. This work provides definitive microscopic insight into hot electrons in GaAs and enables accurate ab initio computation of hot carriers in advanced materials. PMID:25870287

  12. X-ray tube with magnetic electron steering

    DOEpatents

    Reed, Kim W.; Turman, Bobby N.; Kaye, Ronald J.; Schneider, Larry X.

    2000-01-01

    An X-ray tube uses a magnetic field to steer electrons. The magnetic field urges electrons toward the anode, increasing the proportion of electrons emitted from the cathode that reach desired portions of the anode and consequently contribute to X-ray production. The magnetic field also urges electrons reflected from the anode back to the anode, further increasing the efficiency of the tube.

  13. Ab initio quantum chemical study of electron transfer in carboranes

    NASA Astrophysics Data System (ADS)

    Pati, Ranjit; Pineda, Andrew C.; Pandey, Ravindra; Karna, Shashi P.

    2005-05-01

    The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree-Fock method within the Marcus-Hush (MH) two-state model and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix element, VAB, is consistently higher in the KT approach than in the MH two-state model. For the carborane molecules functionalized by -CH 2 groups at C-vertices, VAB strongly depends on the relative orientation of the planes containing the terminal -CH 2 groups. The predicted conformation dependence of VAB offers a molecular mechanism to control ET between two active centers in molecular systems.

  14. Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

    NASA Astrophysics Data System (ADS)

    Behzad, Somayeh

    2016-09-01

    Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

  15. Finite Elements in Ab Initio Electronic-Structure Calulations

    NASA Astrophysics Data System (ADS)

    Pask, J. E.; Sterne, P. A.

    Over the course of the past two decades, the density functional theory (DFT) (see e.g., [1]) of Hohenberg, Kohn, and Sham has proven to be an accurate and reliable basis for the understanding and prediction of a wide range of materials properties from first principles (ab initio), with no experimental input or empirical parameters. However, the solution of the Kohn-Sham equations of DFT is a formidable task and this has limited the range of physical systems which can be investigated by such rigorous, quantum mechanical means. In order to extend the interpretive and predictive power of such quantum mechanical theories further into the domain of "real materials", involving nonstoichiometric deviations, defects, grain boundaries, surfaces, interfaces, and the like; robust and efficient methods for the solution of the associated quantum mechanical equations are critical. The finite-element (FE) method (see e.g., [2]) is a general method for the solution of partial differential and integral equations which has found wide application in diverse fields ranging from particle physics to civil engineering. Here, we discuss its application to large-scale ab initio electronic-structure calculations.

  16. Ab initio studies of phosphorene island single electron transistor

    NASA Astrophysics Data System (ADS)

    Ray, S. J.; Venkata Kamalakar, M.; Chowdhury, R.

    2016-05-01

    Phosphorene is a newly unveiled two-dimensional crystal with immense potential for nanoelectronic and optoelectronic applications. Its unique electronic structure and two dimensionality also present opportunities for single electron devices. Here we report the behaviour of a single electron transistor (SET) made of a phosphorene island, explored for the first time using ab initio calculations. We find that the band gap and the charging energy decrease monotonically with increasing layer numbers due to weak quantum confinement. When compared to two other novel 2D crystals such as graphene and MoS2, our investigation reveals larger adsorption energies of gas molecules on phosphorene, which indicates better a sensing ability. The calculated charge stability diagrams show distinct changes in the presence of an individual molecule which can be applied to detect the presence of different molecules with sensitivity at a single molecular level. The higher charging energies of the molecules within the SET display operational viability at room temperature, which is promising for possible ultra sensitive detection applications.

  17. Electronic magnification for astronomical camera tubes

    NASA Technical Reports Server (NTRS)

    Vine, J.; Hansen, J. R.; Pietrzyk, J. P.

    1974-01-01

    Definitions, test schemes, and analyses used to provide variable magnification in the image section of the television sensor for large space telescopes are outlined. Experimental results show a definite form of magnetic field distribution is necessary to achieve magnification in the range 3X to 4X. Coil systems to establish the required field shapes were built, and both image intensifiers and camera tubes were operated at high magnification. The experiments confirm that such operation is practical and can provide satisfactory image quality. The main problem with such a system was identified as heating of the photocathode due to concentration of coil power dissipation in that vicinity. Suggestions for overcoming this disadvantage are included.

  18. Electron transit time measurements of 5-in photomultiplier tubes

    NASA Astrophysics Data System (ADS)

    Richards, T.; Peatross, J.; Ware, M.; Rees, L.

    2016-08-01

    We investigated the uniformity of electron transit times for two 5-in photomultiplier tubes: the Hamamatsu R1250 and the Adit B133D01S. We focused a highly attenuated short-pulse laser on the tubes while they were mounted on a programmable stage. The stage translated the tubes relative to the incident beam so that measurements could be made with light focused at points along a grid covering the entire photocathodes. A portion of the incident light was split from the incident beam and measured and recorded by a fast photodiode. Electron transit times were measured by computing the time delay between the recorded photodiode signal and photomultiplier signal using software constant-fraction discrimination. The Hamamatsu tube exhibited a uniform timing response that varied by no more than 1.7 ns. The Adit tube was much less uniform, with transit times that varied by as much as 57 ns. The Adit response also exhibited a spatially varying double-peak structure in its response. The technique described in this paper could be usefully employed by photomultiplier tube manufacturers to characterize the performance of their products.

  19. Miniature, low-power X-ray tube using a microchannel electron generator electron source

    NASA Technical Reports Server (NTRS)

    Elam, Wm. Timothy (Inventor); Kelliher, Warren C. (Inventor); Hershyn, William (Inventor); DeLong, David P. (Inventor)

    2011-01-01

    Embodiments of the invention provide a novel, low-power X-ray tube and X-ray generating system. Embodiments of the invention use a multichannel electron generator as the electron source, thereby increasing reliability and decreasing power consumption of the X-ray tube. Unlike tubes using a conventional filament that must be heated by a current power source, embodiments of the invention require only a voltage power source, use very little current, and have no cooling requirements. The microchannel electron generator comprises one or more microchannel plates (MCPs), Each MCP comprises a honeycomb assembly of a plurality of annular components, which may be stacked to increase electron intensity. The multichannel electron generator used enables directional control of electron flow. In addition, the multichannel electron generator used is more robust than conventional filaments, making the resulting X-ray tube very shock and vibration resistant.

  20. A reconfigurable image tube using an external electronic image readout

    NASA Astrophysics Data System (ADS)

    Lapington, J. S.; Howorth, J. R.; Milnes, J. S.

    2005-08-01

    We have designed and built a sealed tube microchannel plate (MCP) intensifier for optical/NUV photon counting applications suitable for 18, 25 and 40 mm diameter formats. The intensifier uses an electronic image readout to provide direct conversion of event position into electronic signals, without the drawbacks associated with phosphor screens and subsequent optical detection. The Image Charge technique is used to remove the readout from the intensifier vacuum enclosure, obviating the requirement for additional electrical vacuum feedthroughs and for the readout pattern to be UHV compatible. The charge signal from an MCP intensifier is capacitively coupled via a thin dielectric vacuum window to the electronic image readout, which is external to the sealed intensifier tube. The readout pattern is a separate item held in proximity to the dielectric window and can be easily detached, making the system easily reconfigurable. Since the readout pattern detects induced charge and is external to the tube, it can be constructed as a multilayer, eliminating the requirement for narrow insulator gaps and allowing it to be constructed using standard PCB manufacturing tolerances. We describe two readout patterns, the tetra wedge anode (TWA), an optimized 4 electrode device similar to the wedge and strip anode (WSA) but with a factor 2 improvement in resolution, and an 8 channel high speed 50 ohm device, both manufactured as multilayer PCBs. We present results of the detector imaging performance, image resolution, linearity and stability, and discuss the development of an integrated readout and electronics device based on these designs.

  1. Surface electron density models for accurate ab initio molecular dynamics with electronic friction

    NASA Astrophysics Data System (ADS)

    Novko, D.; Blanco-Rey, M.; Alducin, M.; Juaristi, J. I.

    2016-06-01

    Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to study the interaction of atomic particles with metal surfaces. This method, in which the effect of low-energy electron-hole (e-h) pair excitations is treated within the local density friction approximation (LDFA) [Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008), 10.1103/PhysRevLett.100.116102], can provide an accurate description of both e-h pair and phonon excitations. In practice, its applicability becomes a complicated task in those situations of substantial surface atoms displacements because the LDFA requires the knowledge at each integration step of the bare surface electron density. In this work, we propose three different methods of calculating on-the-fly the electron density of the distorted surface and we discuss their suitability under typical surface distortions. The investigated methods are used in AIMDEF simulations for three illustrative adsorption cases, namely, dissociated H2 on Pd(100), N on Ag(111), and N2 on Fe(110). Our AIMDEF calculations performed with the three approaches highlight the importance of going beyond the frozen surface density to accurately describe the energy released into e-h pair excitations in case of large surface atom displacements.

  2. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

    SciTech Connect

    Zeng Xiancheng; Hu Hao; Hu Xiangqian; Cohen, Aron J.; Yang Weitao

    2008-03-28

    Electron transfer (ET) reactions are one of the most important processes in chemistry and biology. Because of the quantum nature of the processes and the complicated roles of the solvent, theoretical study of ET processes is challenging. To simulate ET processes at the electronic level, we have developed an efficient density functional theory (DFT) quantum mechanical (QM)/molecular mechanical (MM) approach that uses the fractional number of electrons as the order parameter to calculate the redox free energy of ET reactions in solution. We applied this method to study the ET reactions of the aqueous metal complexes Fe(H{sub 2}O){sub 6}{sup 2+/3+} and Ru(H{sub 2}O){sub 6}{sup 2+/3+}. The calculated oxidation potentials, 5.82 eV for Fe(II/III) and 5.14 eV for Ru(II/III), agree well with the experimental data, 5.50 and 4.96 eV, for iron and ruthenium, respectively. Furthermore, we have constructed the diabatic free energy surfaces from histogram analysis based on the molecular dynamics trajectories. The resulting reorganization energy and the diabatic activation energy also show good agreement with experimental data. Our calculations show that using the fractional number of electrons (FNE) as the order parameter in the thermodynamic integration process leads to efficient sampling and validate the ab initio QM/MM approach in the calculation of redox free energies.

  3. One-Electron Reduction of Substituted Chlorinated Methanes as Determined from Ab Initio Electronic Structure Theory

    SciTech Connect

    Bylaska, Eric J.; Dixon, David A.; Felmy, Andrew R.; Tratnyek, Paul G.

    2002-12-17

    Substituted chloromethyl radicals and anions are potential intermediates in the reduction of substituted chlorinated methanes (CHxCl3-xL, with L- ) F-, OH-, SH-, NO3 -, HCO3 - and (x 0-3). Thermochemical properties, Hf (298.15 K), S(298.15 K,1 bar), and GS(298.15 K, 1 bar), were calculated by using ab initio electronic structure methods for the substituted chloromethyl radicals and anions: CHyCl2-yL and CHyCl2-yL-, for y 0-2. In addition, thermochemical properties were calculated for the aldehyde, ClHCO, and the gemchlorohydrin anions, CCl3O-, CHCl2O-, and CH2ClO-. The thermochemical properties of these additional compounds were calculated because the nitrate-substituted compounds, CHyCl2-y(NO3) and CHyCl2-y(NO3)-,

  4. Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.

    PubMed

    Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya

    2016-12-01

    An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range.

  5. Ab Initio Study of Electronic States of Astrophysically Important Molecules

    NASA Astrophysics Data System (ADS)

    Valiev, R. R.; Berezhnoy, A. A.; Minaev, B. F.; Chernov, V. E.; Cherepanov, V. N.

    2016-08-01

    A study of electronic states of LiO, NaO, KO, MgO, and CaO molecules has been performed. Potential energy curves of the investigated molecules have been constructed within the framework of the XMC-QDPT2 method. Lifetimes and efficiencies of photolysis mechanisms of these monoxides have been estimated within the framework of an analytical model of photolysis. The results obtained show that oxides of the considered elements in the exospheres of the Moon and Mercury are destroyed by solar photons during the first ballistic flight.

  6. Electronic Power Conditioner for Ku-band Travelling Wave Tube

    NASA Astrophysics Data System (ADS)

    Kowstubha, Palle; Krishnaveni, K.; Ramesh Reddy, K.

    2016-07-01

    A highly sophisticated regulated power supply is known as electronic power conditioner (EPC) is required to energise travelling wave tubes (TWTs), which are used as RF signal amplifiers in satellite payloads. The assembly consisting of TWT and EPC together is known as travelling wave tube amplifier (TWTA). EPC is used to provide isolated and conditioned voltage rails with tight regulation to various electrodes of TWT and makes its RF performance independent of solar bus variations which are caused due to varying conditions of eclipse and sunlit. The payload mass and their power consumption is mainly due to the existence of TWTAs that represent about 35 % of total mass and about 70-90 % (based on the type of satellite application) of overall dc power consumption. This situation ensures a continuous improvement in the design of TWTAs and their associated EPCs to realize more efficient and light products. Critical technologies involved in EPCs are design and configuration, closed loop regulation, component and material selection, energy limiting of high voltage (HV) outputs and potting of HV card etc. This work addresses some of these critical technologies evolved in realizing and testing the state of art of EPC and it focuses on the design of HV supply with a HV and high power capability, up to 6 kV and 170 WRF, respectively required for a space TWTA. Finally, an experimental prototype of EPC with a dc power of 320 W provides different voltages required by Ku-band TWT in open loop configuration.

  7. Application of an electron beam facility for heat transfer measurements in capillary tubes

    NASA Technical Reports Server (NTRS)

    Lunde, A. R.; Kramer, T.

    1977-01-01

    A unique method was developed for the determination of heat transfer coefficients for water flowing through capillary tubes using a rastered electron beam heater. Heat flux levels of 150 and 500 watts/sq cm were provided on the top surface of four square tubes. Temperature gradient along the tube length and mass flow rates versus pressure drop were measured.

  8. Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

    NASA Astrophysics Data System (ADS)

    Correa, J. D.; Cisternas, E.

    2016-09-01

    By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images.

  9. Methodology for determining the electronic thermal conductivity of metals via direct nonequilibrium ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    Yue, Sheng-Ying; Zhang, Xiaoliang; Stackhouse, Stephen; Qin, Guangzhao; Di Napoli, Edoardo; Hu, Ming

    2016-08-01

    Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity can be inferred from the Boltzmann transport equation (BTE). However, the BTE does not perform well for some complex metals, such as Cu. Moreover, the BTE cannot clearly describe the origin of the thermal energy carried by electrons or how this energy is transported in metals. The charge distribution of conduction electrons in metals is known to reflect the electrostatic potential of the ion cores. Based on this premise, we develop a methodology for evaluating electronic thermal conductivity of metals by combining the free electron model and nonequilibrium ab initio molecular dynamics simulations. We confirm that the kinetic energy of thermally excited electrons originates from the energy of the spatial electrostatic potential oscillation, which is induced by the thermal motion of ion cores. This method directly predicts the electronic thermal conductivity of pure metals with a high degree of accuracy, without explicitly addressing any complicated scattering processes of free electrons. Our methodology offers a route to understand the physics of heat transfer by electrons at the atomistic level. The methodology can be further extended to the study of similar electron-involved problems in materials, such as electron-phonon coupling, which is underway currently.

  10. Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

    NASA Astrophysics Data System (ADS)

    Brown, Ana M.; Sundararaman, Ravishankar; Narang, Prineha; Goddard, William A.; Atwater, Harry A.

    2016-08-01

    Ultrafast laser measurements probe the nonequilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics, but a parameter-free description of pump-probe measurements has not yet been possible, despite intensive research, because of the phenomenological treatment of electron-phonon interactions. We present ab initio predictions of the electron-temperature dependent heat capacities and electron-phonon coupling coefficients of plasmonic metals. We find substantial differences from free-electron and semiempirical estimates, especially in noble metals above transient electron temperatures of 2000 K, because of the previously neglected strong dependence of electron-phonon matrix elements on electron energy. We also present first-principles calculations of the electron-temperature dependent dielectric response of hot electrons in plasmonic metals, including direct interband and phonon-assisted intraband transitions, facilitating complete theoretical predictions of the time-resolved optical probe signatures in ultrafast laser experiments.

  11. Numerical Simulation of the Medical Linear Accelerator Electron Beams Absorption by ABS-Plastic doped with Metal

    NASA Astrophysics Data System (ADS)

    Stuchebrov, S. G.; Miloichikova, I. A.; Krasnykh, A. A.

    2016-07-01

    In this paper the numerical simulation results of the dose spatial distribution of the medical electron beams in ABS-plastic doped with different concentrations of lead and zinc are shown. The dependences of the test material density on the lead and zinc mass concentrations are illustrated. The depth dose distributions of the medical electron beams in the modified ABS-plastic for three energies 6 MeV, 12 MeV and 20 MeV are tested. The electron beam shapes in the transverse plane in ABS-plastic doped with different concentrations of lead and zinc are presented.

  12. Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory

    NASA Astrophysics Data System (ADS)

    Nomura, Yusuke; Arita, Ryotaro

    2015-12-01

    We formulate an ab initio downfolding scheme for electron-phonon-coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy electrons, to construct a realistic Hamiltonian consisting of low-energy electron and phonon degrees of freedom. We show that our scheme can be implemented by slightly modifying the density functional-perturbation theory (DFPT), which is one of the standard methods for calculating phonon properties from first principles. Our scheme, which we call the constrained DFPT, can be applied to various phonon-related problems, such as superconductivity, electron and thermal transport, thermoelectricity, piezoelectricity, dielectricity, and multiferroicity. We believe that the constrained DFPT provides a firm basis for the understanding of the role of phonons in strongly correlated materials. Here, we apply the scheme to fullerene superconductors and discuss how the realistic low-energy Hamiltonian is constructed.

  13. Electronic states of Zn2 - Ab initio calculations of a prototype for Hg2

    NASA Technical Reports Server (NTRS)

    Hay, P. J.; Dunning, T. H., Jr.; Raffenetti, R. C.

    1976-01-01

    The electronic states of Zn2 are investigated by ab initio polarization configuration-interaction calculations. Molecular states dissociating to Zn(1S) + Zn(1S, 3P, 1P) and Zn(3P) + Zn(3P) are treated. Important effects from states arising from Zn(+)(25) + Zn(-)(2P) are found in the potential-energy curves and electronic-transition moments. A model calculation for Hg2 based on the Zn2 curves and including spin-orbit coupling leads to a new interpretation of the emission bands in Hg vapor.

  14. Ab initio calculations of the electronic structure of silicon nanocrystals doped with shallow donors (Li, P)

    SciTech Connect

    Kurova, N. V. Burdov, V. A.

    2013-12-15

    The results of ab initio calculations of the electronic structure of Si nanocrystals doped with shallow donors (Li, P) are reported. It is shown that phosphorus introduces much more significant distortions into the electronic structure of the nanocrystal than lithium, which is due to the stronger central cell potential of the phosphorus ion. It is found that the Li-induced splitting of the ground state in the conduction band of the nanocrystal into the singlet, doublet, and triplet retains its inverse structure typical for bulk silicon.

  15. Electronic Structures of Anti-Ferromagnetic Tetraradicals: Ab Initio and Semi-Empirical Studies.

    PubMed

    Zhang, Dawei; Liu, Chungen

    2016-04-12

    The energy relationships and electronic structures of the lowest-lying spin states in several anti-ferromagnetic tetraradical model systems are studied with high-level ab initio and semi-empirical methods. The Full-CI method (FCI), the complete active space second-order perturbation theory (CASPT2), and the n-electron valence state perturbation theory (NEVPT2) are employed to obtain reference results. By comparing the energy relationships predicted from the Heisenberg and Hubbard models with ab initio benchmarks, the accuracy of the widely used Heisenberg model for anti-ferromagnetic spin-coupling in low-spin polyradicals is cautiously tested in this work. It is found that the strength of electron correlation (|U/t|) concerning anti-ferromagnetically coupled radical centers could range widely from strong to moderate correlation regimes and could become another degree of freedom besides the spin multiplicity. Accordingly, the Heisenberg-type model works well in the regime of strong correlation, which reproduces well the energy relationships along with the wave functions of all the spin states. In moderately spin-correlated tetraradicals, the results of the prototype Heisenberg model deviate severely from those of multi-reference electron correlation ab initio methods, while the extended Heisenberg model, containing four-body terms, can introduce reasonable corrections and maintains its accuracy in this condition. In the weak correlation regime, both the prototype Heisenberg model and its extended forms containing higher-order correction terms will encounter difficulties. Meanwhile, the Hubbard model shows balanced accuracy from strong to weak correlation cases and can reproduce qualitatively correct electronic structures, which makes it more suitable for the study of anti-ferromagnetic coupling in polyradical systems. PMID:26963572

  16. Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations.

    PubMed

    Zhao, Jing; Wang, Mei; Fu, Aiyun; Yang, Hongfang; Bu, Yuxiang

    2015-08-01

    We present an ab initio molecular dynamics (AIMD) simulation study into the transfer dynamics of an excess electron from its cavity-shaped hydrated electron state to a hydrated nucleobase (NB)-bound state. In contrast to the traditional view that electron localization at NBs (G/A/C/T), which is the first step for electron-induced DNA damage, is related only to dry or prehydrated electrons, and a fully hydrated electron no longer transfers to NBs, our AIMD simulations indicate that a fully hydrated electron can still transfer to NBs. We monitored the transfer dynamics of fully hydrated electrons towards hydrated NBs in aqueous solutions by using AIMD simulations and found that due to solution-structure fluctuation and attraction of NBs, a fully hydrated electron can transfer to a NB gradually over time. Concurrently, the hydrated electron cavity gradually reorganizes, distorts, and even breaks. The transfer could be completed in about 120-200 fs in four aqueous NB solutions, depending on the electron-binding ability of hydrated NBs and the structural fluctuation of the solution. The transferring electron resides in the π*-type lowest unoccupied molecular orbital of the NB, which leads to a hydrated NB anion. Clearly, the observed transfer of hydrated electrons can be attributed to the strong electron-binding ability of hydrated NBs over the hydrated electron cavity, which is the driving force, and the transfer dynamics is structure-fluctuation controlled. This work provides new insights into the evolution dynamics of hydrated electrons and provides some helpful information for understanding the DNA-damage mechanism in solution.

  17. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    SciTech Connect

    Hoy, Erik P.; Mazziotti, David A.

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  18. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

    PubMed

    Hoy, Erik P; Mazziotti, David A

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  19. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

    PubMed

    Hoy, Erik P; Mazziotti, David A

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory. PMID:26277123

  20. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    DOE PAGES

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser,more » electron and ion irradiations.« less

  1. Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics.

    PubMed

    Marsalek, Ondrej; Uhlig, Frank; VandeVondele, Joost; Jungwirth, Pavel

    2012-01-17

    Understanding the properties of hydrated electrons, which were first observed using pulse radiolysis of water in 1962, is crucial because they are key species in many radiation chemistry processes. Although time-resolved spectroscopic studies and molecular simulations have shown that an electron in water (prepared, for example, by water photoionization) relaxes quickly to a localized, cavity-like structure ∼2.5 Å in radius, this picture has recently been questioned. In another experimental approach, negatively charged water clusters of increasing size were studied with photoelectron and IR spectroscopies. Although small water clusters can bind an excess electron, their character is very different from bulk hydrated species. As data on electron binding in liquid water have become directly accessible experimentally, the cluster-to-bulk extrapolations have become a topic of lively debate. Quantum electronic structure calculations addressing experimental measurables have, until recently, been largely limited to small clusters; extended systems were approached mainly with pseudopotential calculations combining a classical description of water with a quantum mechanical treatment of the excess electron. In this Account, we discuss our investigations of electrons solvated in water by means of ab initio molecular dynamics simulations. This approach, applied to a model system of a negatively charged cluster of 32 water molecules, allows us to characterize structural, dynamical, and reactive aspects of the hydrated electron using all of the system's valence electrons. We show that under ambient conditions, the electron localizes into a cavity close to the surface of the liquid cluster. This cavity is, however, more flexible and accessible to water molecules than an analogous area around negatively charged ions. The dynamical process of electron attachment to a neutral water cluster is strongly temperature dependent. Under ambient conditions, the electron relaxes in the

  2. An ab initio model for the modulation of galactic cosmic-ray electrons

    SciTech Connect

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

    2013-12-20

    The modulation of galactic cosmic-ray electrons is studied using an ab initio three-dimensional steady state cosmic-ray modulation code in which the effects of turbulence on both the diffusion and drift of these cosmic-rays are treated as self-consistently as possible. A significant refinement is that a recent two-component turbulence transport model is used. This model yields results in reasonable agreement with observations of turbulence quantities throughout the heliosphere. The sensitivity of computed galactic electron intensities to choices of various turbulence parameters pertaining to the dissipation range of the slab turbulence spectrum, and to the choice of model of dynamical turbulence, is demonstrated using diffusion coefficients derived from the quasi-linear and extended nonlinear guiding center theories. Computed electron intensities and latitude gradients are also compared with spacecraft observations.

  3. Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations.

    PubMed

    Uhlig, Frank; Herbert, John M; Coons, Marc P; Jungwirth, Pavel

    2014-09-01

    The optical spectrum of the hydrated (aqueous) electron, e(aq)(–), is the primary observable by means of which this species is detected, monitored, and studied. In theoretical calculations, this spectrum has most often been simulated using one-electron models. Here, we present ab initio simulations of that spectrum in both bulk water and, for the first time, at the water/vapor interface, using density functional theory and its time-dependent variant. Our results indicate that this approach provides a reliable description, and quantitative agreement with the experimental spectrum for the bulk species is obtained using a “tuned” long-range corrected functional. The spectrum of the interfacial electron is found to be very similar to the bulk spectrum.

  4. 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.

  5. Electronic states of lithium passivated germanium nanowires: An ab-initio study

    SciTech Connect

    Trejo, A.; Carvajal, E.; Vázquez-Medina, R.; Cruz-Irisson, M.

    2014-05-15

    A study of the electronic and structural properties of germanium nanowires (GeNWs) was performed using the ab-initio Density Functional Theory within the generalized gradient approximation where electron-ion interactions are described by ultrasoft pseudopotentials. To study the effects of the lithium in the surface of the GeNWs we compare the electronic band structures of Hydrogen passivated GeNWs with those of partial and totally Li passivated GeNWs. The nanowires were constructed in the [001], [111] and [110] directions, using the supercell model to create different wire diameters. The results show that in the case of partial Li passivation there are localized orbitals near the valence band maximum, which would create a p-doped-kind of state. The total Li passivation created metallic states for all the wires.

  6. Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

    NASA Astrophysics Data System (ADS)

    Dornheim, Tobias; Groth, Simon; Sjostrom, Travis; Malone, Fionn D.; Foulkes, W. M. C.; Bonitz, Michael

    2016-10-01

    We perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N =1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy Fxc of the macroscopic electron gas with an unprecedented accuracy of |Δ V |/|V |,|Δ Fxc|/|F |xc˜10-3 . A comparison of our new data to the recent parametrization of Fxc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.

  7. Ab initio study on electronically excited states of lithium isocyanide, LiNC

    NASA Astrophysics Data System (ADS)

    Yasumatsu, Hisato; Jeung, Gwang-Hi

    2014-01-01

    The electronically excited states of the lithium isocyanide molecule, LiNC, were studied by means of ab initio calculations. The bonding nature of LiNC up to ˜10 eV is discussed on the basis of the potential energy surfaces according to the interaction between the ion-pair and covalent states. The ion-pair states are described by Coulomb attractive interaction in the long distance range, while the covalent ones are almost repulsive or bound with a very shallow potential dent. These two states interact each other to form adiabatic potential energy surfaces with non-monotonic change in the potential energy with the internuclear distance.

  8. Ab Initio Electronic Structure Calculations of Cytochrome P450 -- Ligand Interactions

    NASA Astrophysics Data System (ADS)

    Segall, M. D.; Payne, M. C.; Ellis, S. W.; Tucker, G. T.

    1997-03-01

    The Cytochrome P450 superfamily of enzymes are of great interest in pharmacology as they participate in an enormous range of physiological processes including drug deactivation and xenobiotic detoxification. We apply ab initio electronic structure calculations to model the interactions of the haem molecule at the P450 active site with substrate and inhibitor ligands. These calculations, based on density function theory, were performed with the CETEP code which uses a plane wave basis set and pseudopotentials to perform efficient LDA, GGA and spin dependent calculations. A change in the spin state of the haem iron atom is observed on binding of a substrate molecule, consistent with the accepted reaction mechanism.

  9. Ab initio study of structural and electronic properties of Cun@C60

    NASA Astrophysics Data System (ADS)

    Dhiman, Shobhna; Kumar, Ranjan; Dharamvir, Keya

    2013-06-01

    Ab initio investigation of structural and electronic properties of copper doped endohedral fullerene has been performed using numerical atomic orbital density functional theory. We have obtained the ground state structures for Cun@C60 (n=1-10). Which shows that C60 molecule can accommodate maximum of nine copper atoms, for n > 9 the cage eventually break. Encapsulated large number of copper atoms leads to deformation of cage with diameter varies from 7.00Å to 8.38Å. Binding energy/Cu atom is found to increase till n = 4 and after that it decreases with the number of Cu atoms with a sudden increase for n=10 and electronic affinity increases till n=2 then decreases uniformly till up to n=7 with a further sharp decrease for n=10. Ionization potential and Homo-Lumo gap shows a oscillatory nature. The results obtained are consistent with available theoretical and experimental results. The ab-initio calculations were performed using SIESTA code with generalized gradient approximation (GGA).

  10. Multiple excitons and the electron phonon bottleneck in semiconductor quantum dots: An ab initio perspective

    NASA Astrophysics Data System (ADS)

    Prezhdo, Oleg V.

    2008-07-01

    The article presents the current perspective on the nature of photoexcited states in semiconductor quantum dots (QDs). The focus is on multiple excitons and photo-induced electron-phonon dynamics in PbSe and CdSe QDs, and the advocated view is rooted in the results of ab initio studies in both energy and time domains. As a new type of material, semiconductor QDs represent the borderline between chemistry and physics, exhibiting both molecular and bulk-like properties. Similar to atoms and molecules, the electronic spectra of QD show discrete bands. Just as bulk semiconductors, QDs comprise multiple copies of the elementary unit cell, and are characterized by valence and conduction bands. The electron-phonon coupling in QDs is weaker than in molecules, but stronger than in bulk semiconductors. Unlike either material, the QD properties can be tuned continuously by changing QD size and shape. The molecular and bulk points of view often lead to contradicting conclusions. For example, the molecular view suggests that the excitations in QDs should exhibit strong electron-correlation (excitonic) effects, and that the electron-phonon relaxation should be slow due to the discrete nature of the optical bands and the mismatch of the electronic energy gaps with vibrational frequencies. In contrast, a finite-size limit of bulk properties indicates that the kinetic energy of quantum confinement should be significantly greater than excitonic effects and that the electron-phonon relaxation inside the quasi-continuous bands should be efficient. Such qualitative differences have generated heated discussions in the literature. The great potential of QDs for a variety of applications, including photovoltaics, spintronics, lasers, light-emitting diodes, and field-effect transistors makes it crutual to settle the debates. By synthesizing different viewpoints and presenting a unified atomistic picture of the excited state processes, our ab initio analysis clarifies the controversies

  11. Electron transfer and localization in endohedral metallofullerenes: Ab initio density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Yang, Shenyuan; Yoon, Mina; Hicke, Christian; Zhang, Zhenyu; Wang, Enge

    2008-09-01

    Endohedral metallofullerenes constitute an appealing class of nanoscale building blocks for fabrication of a wide range of materials. One open question of fundamental importance is the precise nature of charge redistribution within the carbon cages (Cn) upon metal encapsulation. Using ab initio density functional theory, we systematically study the electronic structure of metallofullerenes, focusing on the spatial charge redistribution. For large metallofullerenes (n>32) , the valence electrons of the metal atoms are all transferred to the fullerene states. Surprisingly, the transferred charge is found to be highly localized inside the cage near the metal cations rather than uniformly distributed on the surfaces of the carbon cage as traditionally believed. This counterintuitive charge localization picture is attributed to the strong metal-cage interactions within the systems. These findings may prove to be instrumental in the design of fullerene-based functional nanomaterials.

  12. Ab initio electron scattering cross-sections and transport in liquid xenon

    NASA Astrophysics Data System (ADS)

    Boyle, G. J.; McEachran, R. P.; Cocks, D. G.; Brunger, M. J.; Buckman, S. J.; Dujko, S.; White, R. D.

    2016-09-01

    Ab initio fully differential cross-sections for electron scattering in liquid xenon are developed from a solution of the Dirac-Fock scattering equations, using a recently developed framework (Boyle et al 2015 J. Chem. Phys. 142 154507) which considers multipole polarizabilities, a non-local treatment of exchange, and screening and coherent scattering effects. A multi-term solution of Boltzmann’s equation accounting for the full anisotropic nature of the differential cross-section is used to calculate transport properties of excess electrons in liquid xenon. The results were found to agree to within 25% of the measured mobilities and characteristic energies over the reduced field range of 10-4-1 Td. The accuracies are comparable to those achieved in the gas phase. A simple model, informed by highly accurate gas-phase cross-sections, is presented to improve the liquid cross-sections, which was found to enhance the accuracy of the transport coefficient calculations.

  13. Ab initio electron scattering cross-sections and transport in liquid xenon

    NASA Astrophysics Data System (ADS)

    Boyle, G. J.; McEachran, R. P.; Cocks, D. G.; Brunger, M. J.; Buckman, S. J.; Dujko, S.; White, R. D.

    2016-09-01

    Ab initio fully differential cross-sections for electron scattering in liquid xenon are developed from a solution of the Dirac–Fock scattering equations, using a recently developed framework (Boyle et al 2015 J. Chem. Phys. 142 154507) which considers multipole polarizabilities, a non-local treatment of exchange, and screening and coherent scattering effects. A multi-term solution of Boltzmann’s equation accounting for the full anisotropic nature of the differential cross-section is used to calculate transport properties of excess electrons in liquid xenon. The results were found to agree to within 25% of the measured mobilities and characteristic energies over the reduced field range of 10‑4–1 Td. The accuracies are comparable to those achieved in the gas phase. A simple model, informed by highly accurate gas-phase cross-sections, is presented to improve the liquid cross-sections, which was found to enhance the accuracy of the transport coefficient calculations.

  14. Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

    NASA Astrophysics Data System (ADS)

    Zheng, Haoping

    2003-04-01

    The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.

  15. Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

    NASA Astrophysics Data System (ADS)

    Zheng, Haoping

    The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with precise calculations. Thus the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule has become a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), will be presented in this paper. The reactive sites of the inhibitors are determined and explained. The accuracy of structure determination of the inhibitors are tested theoretically.

  16. Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

    SciTech Connect

    Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.; Malozovsky, Y.; Zhao, G. L.; Bagayoko, D.

    2014-09-14

    We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.

  17. Towards a full ab initio theory of strong electronic correlations in nanoscale devices

    NASA Astrophysics Data System (ADS)

    Jacob, David

    2015-06-01

    In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open d- or f-shells. The method combines Kohn-Sham density functional theory for treating the weakly interacting electrons on a static mean-field level with non-perturbative many-body methods for the strongly interacting electrons in the open d- and f-shells. An effective description of the strongly interacting electrons in terms of a multi-orbital Anderson impurity model is obtained by projection onto the strongly correlated subspace properly taking into account the non-orthogonality of the atomic basis set. A special focus lies on the ab initio calculation of the effective screened interaction matrix U for the Anderson model. Solution of the effective Anderson model with the one-crossing approximation or other impurity solver techniques yields the dynamic correlations within the strongly correlated subspace giving rise e.g. to the Kondo effect. As an example the method is applied to the case of a Co adatom on the Cu(0 0 1) surface. The calculated low-bias tunnel spectra show Fano-Kondo lineshapes similar to those measured in experiments. The exact shape of the Fano-Kondo feature as well as its width depend quite strongly on the filling of the Co 3d-shell. Although this somewhat hampers accurate quantitative predictions regarding lineshapes and Kondo temperatures, the overall physical situation can be predicted quite reliably.

  18. Condensed-matter ab initio approach for strongly correlated electrons: Application to a quantum spin liquid candidate

    SciTech Connect

    Yamaji, Youhei

    2015-12-31

    Recently, condensed-matter ab initio approaches to strongly correlated electrons confined in crystalline solids have been developed and applied to transition-metal oxides and molecular conductors. In this paper, an ab initio scheme based on constrained random phase approximations and localized Wannier orbitals is applied to a spin liquid candidate Na{sub 2}IrO{sub 3} and is shown to reproduce experimentally observed specific heat.

  19. Development of an X-ray tube for irradiation experiments using a field emission electron gun

    NASA Astrophysics Data System (ADS)

    Kato, Hidetoshi; O`Rourke, Brian E.; Suzuki, Ryoichi; Wang, Jiayu; Ooi, Takashi; Nakajima, Hidetoshi

    2016-01-01

    A new X-ray tube using a ring-shaped emitter as a field emission electron source has been developed. By using a ring shaped cathode, X-rays can be extracted along the axial direction through the central hole. This cylindrically symmetrical design allows for the tube to be arranged in the axial direction with the high voltage target at one end and the X-ray beam at the other. The newly developed X-ray tube can operate at a tube voltage of more than 100 kV and at a tube current of more than 4 mA, and can be used for irradiation experiments with an irradiation dose range from mGy up to kGy. The X-ray tube can be used immediately after turning on (i.e. there is no stand-by time). In the experimental model, we demonstrated stable electron emission at a tube voltage of 100 kV and at a tube current of 4 mA during a 560 h continuous test.

  20. Ab initio calculation of the electronic absorption spectrum of liquid water

    NASA Astrophysics Data System (ADS)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    2014-04-01

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O-H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  1. Ab initio calculation of the electronic absorption spectrum of liquid water

    SciTech Connect

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    2014-04-28

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  2. Electron beam assisted field evaporation of insulating nanowires/tubes

    NASA Astrophysics Data System (ADS)

    Blanchard, N. P.; Niguès, A.; Choueib, M.; Perisanu, S.; Ayari, A.; Poncharal, P.; Purcell, S. T.; Siria, A.; Vincent, P.

    2015-05-01

    We demonstrate field evaporation of insulating materials, specifically BN nanotubes and undoped Si nanowires, assisted by a convergent electron beam. Electron irradiation leads to positive charging at the nano-object's apex and to an important increase of the local electric field thus inducing field evaporation. Experiments performed both in a transmission electron microscope and in a scanning electron microscope are presented. This technique permits the selective evaporation of individual nanowires in complex materials. Electron assisted field evaporation could be an interesting alternative or complementary to laser induced field desorption used in atom probe tomography of insulating materials.

  3. Electron beam assisted field evaporation of insulating nanowires/tubes

    SciTech Connect

    Blanchard, N. P. Niguès, A.; Choueib, M.; Perisanu, S.; Ayari, A.; Poncharal, P.; Purcell, S. T.; Siria, A.; Vincent, P.

    2015-05-11

    We demonstrate field evaporation of insulating materials, specifically BN nanotubes and undoped Si nanowires, assisted by a convergent electron beam. Electron irradiation leads to positive charging at the nano-object's apex and to an important increase of the local electric field thus inducing field evaporation. Experiments performed both in a transmission electron microscope and in a scanning electron microscope are presented. This technique permits the selective evaporation of individual nanowires in complex materials. Electron assisted field evaporation could be an interesting alternative or complementary to laser induced field desorption used in atom probe tomography of insulating materials.

  4. Towards an ab-initio treatment of nonlocal electronic correlations with dynamical vertex approximation

    NASA Astrophysics Data System (ADS)

    Galler, Anna; Gunacker, Patrik; Tomczak, Jan; Thunström, Patrik; Held, Karsten

    Recently, approaches such as the dynamical vertex approximation (D ΓA) or the dual-fermion method have been developed. These diagrammatic approaches are going beyond dynamical mean field theory (DMFT) by including nonlocal electronic correlations on all length scales as well as the local DMFT correlations. Here we present our efforts to extend the D ΓA methodology to ab-initio materials calculations (ab-initio D ΓA). Our approach is a unifying framework which includes both GW and DMFT-type of diagrams, but also important nonlocal correlations beyond, e.g. nonlocal spin fluctuations. In our multi-band implementation we are using a worm sampling technique within continuous-time quantum Monte Carlo in the hybridization expansion to obtain the DMFT vertex, from which we construct the reducible vertex function using the two particle-hole ladders. As a first application we show results for transition metal oxides. Support by the ERC project AbinitioDGA (306447) is acknowledged.

  5. Electronic and structural properties of nitrogen adsorbed Nb(100) surfaces: An ab initio study

    NASA Astrophysics Data System (ADS)

    Carvalho, P. A. S.; Miwa, R. H.

    2013-08-01

    We have performed an ab initio total energy investigation of the electronic and structural properties of nitrogen adsorbed Nb(100) surface, N/Nb(100). We find an energetic preference for the nitrogen adsorption on the hollow sites of the Nb(100) surface. Upon the presence of N adatoms, there is a reduction of the electronic density of states near the Fermi level. However, the metallic character of the Nb(100) surface has been maintained. The (occupied) electronic states of N adatoms are resonant within the valence band of Nb(100), mostly lying at 4 eV below the Fermi level. Further investigations reveal the formation of energetically stable N/Nb(100)-(n × 1) phase, being the (2 × 1), (5 × 1), and (10 × 1) the most likely ones. Those (n × 1) structures are composed by NbN stripes separated by N vacancy lines. Our scanning tunneling microscopy simulations indicate the formation of bright lines lying on the Nb atoms neighboring the (dark) N vacancy lines, giving rise to an anisotropic electronic structure on the N/Nb(100)-(n × 1) surface. That is, the metallic character of the surface has been strengthened along the vacancy-lines.

  6. Effects of 1- and 2-MeV electrons on photomultiplier tubes

    NASA Technical Reports Server (NTRS)

    Beatty, M. E., III; Debnam, W. J., Jr.; Meredith, B. D.

    1976-01-01

    Various types of photomultiplier tubes useful for space applications were irradiated with 1- and 2-MeV electrons at Van Allen radiation belt fluxes of 100,000 to 10 millions electrons/sq cm-sec. The increase in the dark current due to electron irradiation was observed at various bias voltages under worst-case conditions (no shielding). Results were presented in the form of dark current plotted against electron flux. All the tubes tested showed extremely large increases in dark current. Tube types 541A, 6217, 6199, and 6903 exhibited the largest increases under irradiation, whereas type 1P22 was affected the least. All the damage observed was transient. The luminescence produced in the optical window probably accounts for a large part of the dark-current increases, but there were some effects possibly due to direct irradiation of the photocathode and dynode chain.

  7. Ab initio study of pressure induced structural and electronic properties in TmPo

    SciTech Connect

    Makode, Chandrabhan Pataiya, Jagdish; Sanyal, Sankar P.; Panwar, Y. S.; Aynyas, Mahendra

    2015-06-24

    We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.

  8. Electronic and optical properties of K-doped ZnO: Ab initio study

    NASA Astrophysics Data System (ADS)

    Aimouch, D. E.; Meskine, S.; Hayn, R.; Zaoui, A.; Boukortt, A.

    2016-08-01

    We present the results of ab initio calculations of K-doped ZnO in the wurtzite structure using a supercell of 32 atoms and density functional theory. A complete analysis of its electronic, optical and magnetic properties is provided. The local spin density approximation (LSDA) has been used to analyze the density of states and to understand the K influence at different concentration values. The material is revealed to become a p-type doped semiconductor. The optical constant or refractive index, the dielectric function, and the absorption coefficient were determined and show a good agreement with available experimental data. Potassium doping leads to an absorption peak at about 380 nm. That peak might improve the absorption characteristics of ZnO for solar cell or optical applications.

  9. 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.

  10. An ab initio analysis of electronic states associated with a silicon vacancy in cubic symmetry

    NASA Astrophysics Data System (ADS)

    Ogawa, T.; Tsuruta, K.; Iyetomi, H.

    2011-11-01

    The electronic orbitals localized in the vicinity of a vacancy in a silicon crystal are calculated by an ab initio method based on the density functional theory and analyzed in association with the elastic softening observed by the recent ultrasonic experiments, especially focused on an estimate of the electric quadrupole moments. The localized orbitals due to the existence of a vacancy show largely extended properties and the quadrupole moments calculated from the orbitals indicate the strong dependence on cell sizes up to 511 atoms in the basic cell. Asymptotic values of the quadrupole moments in the limit of large size are obtained by an extrapolating method. It is shown that the quadrupole moments are enhanced due to the extension of the orbitals and the ratio of the quadrupole moments of Γ5 and Γ3 symmetries agrees well with the value deduced from the experimental results.

  11. Structure, dynamics, and electronic structure of liquid Ag-Se alloys investigated by ab initio simulation

    NASA Astrophysics Data System (ADS)

    Kirchhoff, F.; Holender, J. M.; Gillan, M. J.

    1996-07-01

    Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics, and electronic properties of the liquid alloy Ag1-xSex at 1350 K and at the three compositions x=0.33, 0.42, and 0.65. To provide a point of reference, calculations are also presented for the equilibrium structure and the electronic structure of the α-Ag2Se crystal. The calculations are based on density-functional theory in the local-density approximation and on the pseudopotential plane-wave method. For the solid, we find excellent agreement with experiment for the equilibrium lattice parameters and the atomic coordinates of the 12-atom orthorhombic unit cell, and we present an analysis of the electronic density of states and density distribution. The reliability of the liquid simulations is confirmed by detailed comparisons with very recent neutron-diffraction results for the partial structure factors and radial distribution functions (RDF) of the stoichiometric liquid Ag2Se. Comparison with the predictions of an empirical interaction model due to Rino et al. is also given for l-Ag2Se. The ab initio simulations show a dramatic change of the Se-Se RDF with increasing Se content. This change is due to the formation of Se clusters bound by covalent bonds, the Se-Se bond length being almost the same as in pure c-Se and l-Se. The clusters are predominantly chainlike, but for higher x there is a significant fraction of threefold coordinated Se atoms. It is shown that the equilibrium fractions of Se present as isolated atoms and in clusters can be understood on a simple charge-balance model based on an ionic interpretation. The Ag diffusion coefficient in the simulated stoichiometric liquid is consistent with experimental values measured in the high-temperature superionic solid. The Ag and Se diffusion coefficients both increase with Se content, in spite of the Se clustering. An analysis of the Se-Se bond dynamics reveals surprisingly short bond lifetimes of less than 1 ps

  12. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    SciTech Connect

    Klevets, Ivan; Bryk, Taras

    2014-12-07

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed.

  13. Tunneling of electrons via rotor-stator molecular interfaces: Combined ab initio and model study

    NASA Astrophysics Data System (ADS)

    Petreska, Irina; Ohanesjan, Vladimir; Pejov, Ljupčo; Kocarev, Ljupčo

    2016-07-01

    Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons' formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that conformation-dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previous work where we investigated the coherent transport via strongly coupled delocalized orbital by application of Non-equilibrium Green's Function Formalism.

  14. Ab initio calculations of the electronic structure and bonding characteristics of LaB6

    NASA Astrophysics Data System (ADS)

    Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

    2005-12-01

    Lanthanum hexaboride ( LaB6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB6 system and partially explains its high efficiency as a thermionic emitter.

  15. A Simple ab Initio Model for the Hydrated Electron That Matches Experiment.

    PubMed

    Kumar, Anil; Walker, Jonathan A; Bartels, David M; Sevilla, Michael D

    2015-08-27

    Since its discovery over 50 years ago, the "structure" and properties of the hydrated electron have been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy "zero Kelvin" structure found for any 4-water (or larger) anion cluster, at any post-Hartree–Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (Uhlig, Marsalek, and Jungwirth, J. Phys. Chem. Lett. 2012, 3, 3071−3075), with four OH bonds oriented toward the maximum charge density in a small central "void". The minimum calculation with just four water molecules does a remarkably good job of reproducing the resonance Raman properties, the radius of gyration derived from the optical spectrum, the vertical detachment energy, and the hydration free energy. For the first time we also successfully calculate the EPR g-factor and (low temperature ice) hyperfine couplings. The simple tetrahedral anion cluster model conforms very well to experiment, suggesting it does in fact represent the dominant structural motif of the hydrated electron. PMID:26275103

  16. A Simple ab initio Model for the Hydrated Electron that Matches Experiment

    PubMed Central

    Kumar, Anil; Walker, Jonathan A.; Bartels, David M.; Sevilla, Michael D.

    2015-01-01

    Since its discovery over 50 years ago, the “structure” and properties of the hydrated electron has been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy zero “Kelvin” structure found for any 4-water (or larger) anion cluster, at any post-Hartree-Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (UMJ: Uhlig, Marsalek, and Jungwirth, Journal of Physical Chemistry Letters 2012, 3, 3071-5), with four OH bonds oriented toward the maximum charge density in a small central “void”. The minimum calculation with just four water molecules does a remarkably good job of reproducing the resonance Raman properties, the radius of gyration derived from the optical spectrum, the vertical detachment energy, and the hydration free energy. For the first time we also successfully calculate the EPR g-factor and (low temperature ice) hyperfine couplings. The simple tetrahedral anion cluster model conforms very well to experiment, suggesting it does in fact represent the dominant structural motif of the hydrated electron. PMID:26275103

  17. On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis

    SciTech Connect

    Hegde, Ganesh Bowen, R. Chris

    2015-10-15

    The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one s-orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed ab initio insight into electronic transport in nanocrystalline Cu interconnects at realistic dimensions of several thousand atoms.

  18. Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Maiti, Amitesh; Anantram, M. P.; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

  19. Image tube. [deriving electron beam replica of image

    NASA Technical Reports Server (NTRS)

    Hallam, K. L.; Johnson, C. B. (Inventor)

    1974-01-01

    An optical image is projected onto a planar surface of a photocathode that derives an electron beam replica of the image. A target electrode displaced relative to the photocathode so that it does not obstruct the optical image includes a planar surface for receiving and deriving an accurate replica of the electron beam image. The two planar surfaces are parallel. The electron beam image is focused on the target electrode by providing throughout a region that extends between the planar surfaces of the photocathode and receiving electrode, constant homogeneous dc electric and magnetic fields. The electric field extends in a direction perpendicular to the planar surfaces while the magnetic field extends along a straight line that intersects the photocathode and target electrode at an acute angle.

  20. Electron beam collector for a microwave power tube

    DOEpatents

    Dandl, Raphael A.

    1980-01-01

    This invention relates to a cylindrical, electron beam collector that efficiently couples the microwave energy out of a high power microwave source while stopping the attendant electron beam. The interior end walls of the collector are a pair of facing parabolic mirrors and the microwave energy from an input horn is radiated between the two mirrors and reassembled at the entrance to the output waveguide where the transmitted mode is reconstructed. The mode transmission through the collector of the present invention has an efficiency of at least 94%.

  1. Electron motion of an annular beam in a low-magnetic-field drift tube

    NASA Astrophysics Data System (ADS)

    Wu, Ping; Tan, Weibing; Sun, Jun; Ye, Hu; Hu, Chengbao

    2014-12-01

    Foil-less diodes and annular electron beams are widely adopted in high power microwave systems, and the electron beam is usually constrained by a guiding magnetic field to pass through the downstream drift tube and beam-wave interaction region. The electron beam, however, will present obvious radial motion when a low magnetic field is adopted, which will prominently influence the beam transmission and beam-wave interaction. This paper focuses on the radial motion of the electron beam in a low-magnetic-field drift tube. A spatial period is demonstrated with methods of theoretical analysis, single-particle calculations, particle-in-cell simulations, and experiments. The results obtained with different methods show good coherency, indicating that the real spatial period of the electron beam can be predicted by a simple formula which is based on single-particle motion regardless of space-charge effect.

  2. Electron motion of an annular beam in a low-magnetic-field drift tube

    SciTech Connect

    Wu, Ping; Ye, Hu; Tan, Weibing; Sun, Jun; Hu, Chengbao

    2014-12-15

    Foil-less diodes and annular electron beams are widely adopted in high power microwave systems, and the electron beam is usually constrained by a guiding magnetic field to pass through the downstream drift tube and beam-wave interaction region. The electron beam, however, will present obvious radial motion when a low magnetic field is adopted, which will prominently influence the beam transmission and beam-wave interaction. This paper focuses on the radial motion of the electron beam in a low-magnetic-field drift tube. A spatial period is demonstrated with methods of theoretical analysis, single-particle calculations, particle-in-cell simulations, and experiments. The results obtained with different methods show good coherency, indicating that the real spatial period of the electron beam can be predicted by a simple formula which is based on single-particle motion regardless of space-charge effect.

  3. Electron Optics Design and Performance of a New Large-Format Two-Frame Framing Tube

    SciTech Connect

    Lai, C C

    2002-11-08

    We have developed a framing tube with 80-mm photocathode for capturing two frames in less than 100-ns onto a 50-mm phosphor screen. A proven electron optics trajectory code was used to design the tube for imaging fidelity over wide dynamic range. This code's full accounting of space charge effects is essential for its ability to simulate accurately the distributed photoelectronic trajectories from the entire large photocathode area. Our approach and guideline for designing the electron optics are described. Results of trajectory simulation and test measurement are reported. Substantial correlations between the code expectation and the measured results are observed on relative resolution and distortion of the frame images. This tube has been integrated into an active framing camera system for field application.

  4. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    NASA Astrophysics Data System (ADS)

    Ji, Pengfei; Zhang, Yuwen

    2016-03-01

    On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provides a general way that is accessible to other metals in laser heating.

  5. Design of spherical electron gun for ultra high frequency, CW power inductive output tube

    NASA Astrophysics Data System (ADS)

    Kaushik, Meenu; Joshi, L. M.

    2016-03-01

    Inductive Output Tube (IOT) is an amplifier that usually operates in UHF range. It is an electron tube whose basic structure is similar to conventional vacuum devices. This device is widely used in broadcast applications but is now being explored for scientific applications also specifically, particle accelerators and fusion plasma heating purposes. The paper describes the design approach of a spherical gridded electron gun of a 500 MHz, 100 kW CW power IOT. The electron gun structure has been simulated and optimized for operating voltage and current of 40kV and 3.5 A respectively. The electromagnetic analysis of this spherical electron gun has been carried out in CST and TRAK codes.

  6. Tautomeric preferences and electron delocalization in biurets, thiobiurets, and dithiobiurets: An ab initio study

    NASA Astrophysics Data System (ADS)

    Adane, Legesse; Bharatam, Prasad V.

    In several literature reports biuret and its sulfur analogs are reported to exist in their diketo form with general formula H2N bond CX bond NH bond CY bond NH2 (X = O, Y = O, biuret; X = Y = S, dithiobiuret; and X = O, Y = S, thiobiuret). On the other hand, recently reported results on the electronic structure of biguanide analogs (X = Y = NH)demonstrated that a form equivalent to diketo is not the preferred structure. Thus, a systematic ab initio study on the tautomeric preferences of biuret and its sulfur analogs (dithiobiuret and thiobiuret) has been carried out. The results indicate that an interplay of conjugative stabilization and intramolecular hydrogen bonding to play a role in tautomeric preferences. Energy and geometric parameters, natural bond orbital analyses have been employed to understand the chemistry of the title compounds. The results indicate that unlike biguanides, these compounds prefer diketo forms containing hydrogen on the bridging nitrogen (N4) and in a trans-arrangement (1a-4a). However, tautomerization of these keto forms to the corresponding enol isomers was also found to be highly probable.

  7. Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

    SciTech Connect

    Rameshkumar, S.; Jayalakshmi, V.; Jaiganesh, G.; Palanivel, B.

    2015-06-24

    The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.

  8. Investigation of using shrinking method in construction of Institute for Research in Fundamental Sciences Electron Linear Accelerator TW-tube (IPM TW-Linac tube)

    NASA Astrophysics Data System (ADS)

    Ghasemi, F.; Abbasi Davani, F.

    2015-06-01

    Due to Iran's growing need for accelerators in various applications, IPM's electron Linac project has been defined. This accelerator is a 15 MeV energy S-band traveling-wave accelerator which is being designed and constructed based on the klystron that has been built in Iran. Based on the design, operating mode is π /2 and the accelerating chamber consists of two 60cm long tubes with constant impedance and a 30cm long buncher. Amongst all construction methods, shrinking method is selected for construction of IPM's electron Linac tube because it has a simple procedure and there is no need for large vacuum or hydrogen furnaces. In this paper, different aspects of this method are investigated. According to the calculations, linear ratio of frequency alteration to radius change is 787.8 MHz/cm, and the maximum deformation at the tube wall where disks and the tube make contact is 2.7μ m. Applying shrinking method for construction of 8- and 24-cavity tubes results in satisfactory frequency and quality factor. Average deviations of cavities frequency of 8- and 24-cavity tubes to the design values are 0.68 MHz and 1.8 MHz respectively before tune and 0.2 MHz and 0.4 MHz after tune. Accelerating tubes, buncher, and high power couplers of IPM's electron linac are constructed using shrinking method.

  9. Ab Initio Investigations of the Excited Electronic States of CaOCa

    NASA Astrophysics Data System (ADS)

    Fawzy, Wafaa M.; Heaven, Michael

    2016-06-01

    Chemical bonding in alkaline earth hypermetalic oxides is of fundamental interest. Previous Ab initio studies of CaOCa predicted a centrosymmetric linear geometry for both the 1Σg^+ ground state and the low lying triplet 3Σu^+ state. However, there have been no reports concerning the higher energy singlet and triplet states. The present work is focused on characterization of the potential energy surface (PES) of the excited 1Σu^+ state (assuming a centrosymmetric linear geometry) and obtaining predictions for the 1Σu^+←1Σg^+ vibronic transitions. We employed the multireference configuration interaction (MRCISD) method with state-averaged, full-valence complete active space self-consistent field (SA-FV-CASSCF) wavefunctions. In these calculations, the active space consisted of ten valence electrons in twelve orbitals, where all the valence electrons were correlated. Contributions of higher excitation and relativistic effects were taken into account using the Davidson correction and the Douglas-Kroll (DK) Hamiltonian, respectively. The correlation-consistent polarized weighed core-valence quadruple zeta basis set (cc-pwCVQZ-DK) was used for all three atoms. The full level of theory is abbreviated as SA-FV-CASSCF (10,12)-MRCISD-Q/cc-pwCVQZ-DK. The calculations were carried out using the MOLPRO2012 suite of programs. For the centrosymmetric linear geometry in all states, initial investigations of one-dimensional radial cuts provided equilibrium bond distances of 2.034 {Å}, 2.034 {Å}, and 1.999 {Å} for the 1Σg^+ , 3Σu^+ , and 1Σu^+ states, respectively. The vertical excitation frequency of the 1Σu^+←1Σg^+ optical transition was calculated to occur at 14801 wn. These predictions were followed by spectroscopic searches by Heaven et al. Indeed, rotationally resolved vibronic progressions were recorded in the vicinity of the predicted electronic band origin. Calculation of the three-dimensional PES showed that the potential minimum in the 1Σu^+ corresponds

  10. Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods.

    PubMed

    da Silva, F Ferreira; Duflot, D; Hoffmann, S V; Jones, N C; Rodrigues, F N; Ferreira-Rodrigues, A M; de Souza, G G B; Mason, N J; Eden, S; Limão-Vieira, P

    2015-08-01

    We present the first set of ab initio calculations (vertical energies and oscillator strengths) of the valence and Rydberg transitions of the anaesthetic compound halothane (CF3CHBrCl). These results are complemented by high-resolution vacuum ultraviolet photoabsorption measurements over the wavelength range 115-310 nm (10.8-4.0 eV). The spectrum reveals several new features that were not previously reported in the literature. Spin-orbit effects have been considered in the calculations for the lowest-lying states, allowing us to explain the broad nature of the 6.1 and 7.5 eV absorption bands assigned to σ*(C-Br) ← nBr and σ*(C-Cl) ← n(Cl) transitions. Novel absolute photoabsorption cross sections from electron scattering data were derived in the 4.0-40.0 eV range. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of halothane in the upper stratosphere (20-50 km).

  11. Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods.

    PubMed

    da Silva, F Ferreira; Duflot, D; Hoffmann, S V; Jones, N C; Rodrigues, F N; Ferreira-Rodrigues, A M; de Souza, G G B; Mason, N J; Eden, S; Limão-Vieira, P

    2015-08-01

    We present the first set of ab initio calculations (vertical energies and oscillator strengths) of the valence and Rydberg transitions of the anaesthetic compound halothane (CF3CHBrCl). These results are complemented by high-resolution vacuum ultraviolet photoabsorption measurements over the wavelength range 115-310 nm (10.8-4.0 eV). The spectrum reveals several new features that were not previously reported in the literature. Spin-orbit effects have been considered in the calculations for the lowest-lying states, allowing us to explain the broad nature of the 6.1 and 7.5 eV absorption bands assigned to σ*(C-Br) ← nBr and σ*(C-Cl) ← n(Cl) transitions. Novel absolute photoabsorption cross sections from electron scattering data were derived in the 4.0-40.0 eV range. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of halothane in the upper stratosphere (20-50 km). PMID:26171941

  12. Study on the radiation problem caused by electron beam loss in accelerator tubes

    NASA Astrophysics Data System (ADS)

    Li, Quan-Feng; Guo, Bing-Qi; Zhang, Jie-Xi; Chen, Huai-Bi

    2008-07-01

    The beam dynamic code PARMELA was used to simulate the transportation process of accelerating electrons in S-band SW linacs with different energies of 2.5, 6 and 20 MeV. The results indicated that in the ideal condition, the percentage of electron beam loss was 50% in accelerator tubes. Also we calculated the spectrum, the location and angular distribution of the lost electrons. Calculation performed by Monte Carlo code MCNP demonstrated that the radiation distribution of lost electrons was nearly uniform along the tube axis, the angular distributions of the radiation dose rates of the three tubes were similar, and the highest leaking dose was at the angle of 160° with respect to the axis. The lower the energy of the accelerator, the higher the radiation relative leakage. For the 2.5 MeV accelerator, the maximum dose rate reached 5% of the main dose and the one on the head of the electron gun was 1%, both of which did not meet the eligible protection requirement for accelerators. We adopted different shielding designs for different accelerators. The simulated result showed that the shielded radiation leaking dose rates fulfilled the requirement. Supported by National Natural Science Foundation of China (10135040)

  13. James Webb Space Telescope Mid Infra-Red Instrument Pulse-Tube Cryocooler Electronics

    NASA Technical Reports Server (NTRS)

    Harvey, D.; Flowers, T.; Liu, N.; Moore, K.; Tran, D.; Valenzuela, P.; Franklin, B.; Michaels, D.

    2013-01-01

    The latest generation of long life, space pulse-tube cryocoolers require electronics capable of controlling self-induced vibration down to a fraction of a newton and coldhead temperature with high accuracy down to a few kelvin. Other functions include engineering diagnostics, heater and valve control, telemetry and safety protection of the cryocooler subsystem against extreme environments and operational anomalies. The electronics are designed to survive the thermal, vibration, shock and radiation environment of launch and orbit, while providing a design life in excess of 10 years on-orbit. A number of our current generation high reliability radiation-hardened electronics units are in various stages of integration on several space flight payloads. This paper describes the features and performance of our latest flight electronics designed for the pulse-tube cryocooler that is the pre-cooler for a closed cycle Joule-Thomson cooler providing 6K cooling for the James Webb Space Telescope (JWST) Mid Infra-Red Instrument (MIRI). The electronics is capable of highly accurate temperature control over the temperature range from 4K to 15K. Self-induced vibration is controlled to low levels on all harmonics up to the 16th. A unique active power filter controls peak-to-peak reflected ripple current on the primary power bus to a very low level. The 9 kg unit is capable of delivering 360W continuous power to NGAS's 3-stage pulse-tube High-Capacity Cryocooler (HCC).

  14. Electron beam controller. [using magnetic field to refocus spent electron beam in microwave oscillator tube

    NASA Technical Reports Server (NTRS)

    Kosmahl, H. G. (Inventor)

    1973-01-01

    An electron beam device which extracts energy from an electron beam before the electrons of the beam are captured by a collector apparatus is described. The device produces refocusing of a spent electron beam by minimizing tranverse electron velocities in the beam where the electrons, having a multiplicity of axial velocities, are sorted at high efficiency by collector electrodes.

  15. Dynamics of multiple flux tubes in sawtoothing KSTAR plasmas heated by electron cyclotron waves: I. Experimental analysis of the tube structure

    NASA Astrophysics Data System (ADS)

    Choe, G. H.; Yun, G. S.; Nam, Y.; Lee, W.; Park, H. K.; Bierwage, A.; Domier, C. W.; Luhmann, N. C., Jr.; Jeong, J. H.; Bae, Y. S.; the KSTAR Team

    2015-01-01

    Multiple (two or more) flux tubes are commonly observed inside and/or near the q = 1 flux surface in KSTAR tokamak plasmas with localized electron cyclotron resonance heating and current drive (ECH/CD). Detailed 2D and quasi-3D images of the flux tubes obtained by an advanced imaging diagnostic system showed that the flux tubes are m/n = 1/1 field-aligned structures co-rotating around the magnetic axis. The flux tubes typically merge together and become like the internal kink mode of the usual sawtooth, which then collapses like a usual sawtooth crash. A systematic scan of ECH/CD beam position showed a strong correlation with the number of flux tubes. In the presence of multiple flux tubes close to the q = 1 surface, the radially outward heat transport was enhanced, which explains naturally temporal changes of electron temperature. We emphasize that the multiple flux tubes are a universal feature distinct from the internal kink instability and play a critical role in the control of sawteeth using ECH/CD.

  16. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    NASA Astrophysics Data System (ADS)

    Borges, P. D.; Scolfaro, L.

    2014-12-01

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  17. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    SciTech Connect

    Borges, P. D. E-mail: lscolfaro@txstate.edu; Scolfaro, L. E-mail: lscolfaro@txstate.edu

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  18. Structural study of methyl isonicotinate by gas phase electron diffraction combined with ab initio calculations

    NASA Astrophysics Data System (ADS)

    Kiyono, Hajime; Kuze, Nobuhiko; Fujiwara, Hideo; Takeuchi, Hiroshi; Egawa, Toru; Konaka, Shigehiro

    1996-02-01

    The molecular structure of methyl isonicotinate was studied by gas phase electron diffraction combined with ab initio calculations. The molecular skeleton was assumed to be planar. The determined values of principal structure parameters ( rg and ∠ α) are as follows: r( NC) = 1.343(5) Å, r( C…C) ring = 1.401(3) Å, r( Cγ C) = 1.499(9) Å, r( C O) = 1.205(5) Å, r( C( O) O) = 1.331(8) Å, r( OC Me) = 1.430(8) Å, = 1.103(10) Å, ∠CNC = 117.6(9)°, ∠C βC γC β = 118.7(9)°, ∠C β,trans C γC(O) = 118.6(12), ∠C γCO = 121.4(12)°, ∠C γCO = 114.2(10)°, ∠COC = 115.4(15)°, where angled brackets denote average values and C γ,trans denotes the carbon atom which is trans to the carbonyl oxygen atom. Values in parentheses are the estimated limits of error (3σ) referring to the last significant digit. The structure of the ring in methyl isonicotinate agrees with that of pyridine within experimental error. In contrast, the structure parameters of the COOCH 3 group are significantly different from those of methyl acrylate and methyl acetate. These differences have been discussed in terms of hyperconjugation and steric effects.

  19. Investigation of electron trajectories of an x-ray tube in magnetic fields of MR scanners

    SciTech Connect

    Wen Zhifei; Fahrig, Rebecca; Conolly, Steven; Pelc, Norbert J.

    2007-06-15

    A hybrid x-ray/MR system combining an x-ray fluoroscopic system and an open-bore magnetic resonance (MR) system offers advantages from both powerful imaging modalities and thus can benefit numerous image-guided interventional procedures. In our hybrid system configurations, the x-ray tube and detector are placed in the MR magnet and therefore experience a strong magnetic field. The electron beam inside the x-ray tube can be deflected by a misaligned magnetic field, which may damage the tube. Understanding the deflection process is crucial to predicting the electron beam deflection and avoiding potential damage to the x-ray tube. For this purpose, the motion of an electron in combined electric (E) and magnetic (B) fields was analyzed theoretically to provide general solutions that can be applied to different geometries. For two specific cases, a slightly misaligned strong field and a perpendicular weak field, computer simulations were performed with a finite-element method program. In addition, experiments were conducted using an open MRI magnet and an inserted electromagnet to quantitatively verify the relationship between the deflections and the field misalignment. In a strong (B>>E/c; c: speed of light) and slightly misaligned magnetic field, the deflection in the plane of E and B caused by electrons following the magnetic field lines is the dominant component compared to the deflection in the ExB direction due to the drift of electrons. In a weak magnetic field (B{<=}E/c), the main deflection is in the ExB direction and is caused by the perpendicular component of the magnetic field.

  20. Microplicae-like structures of the fallopian tube in postmenopausal women as shown by electron microscopy.

    PubMed

    Correr, S; Makabe, S; Heyn, R; Relucenti, M; Naguro, T; Familiari, G

    2006-03-01

    Female reproductive aging is associated with several morphological changes of the genital tract with a subsequent decline in fertility; however, ultrastructural changes occurring after menopause have still not been well illustrated. Our aim was to characterize the three-dimensional microanatomy of the luminal surface of the human fallopian tube in perimenopause and postmenopause. Twenty bioptic samples of fallopian tubes were obtained after surgery under the informed consent of the patients. Samples were processed for transmission electron microscopy (TEM) and field-emission scanning electron microscopy (FE-SEM). As age increases the surface epithelium of the fallopian tube appeared somewhat flattened. Correlated TEM/FE-SEM observations showed gradual shortening of microvilli and deciliation. The most interesting finding was the gradual formation of microplicae-like structures on the surface epithelium, particularly from late perimenopause to postmenopause. Microplicae-like structures, associated with other regressive changes, represent an important adaptation of the epithelium of the fallopian tube; these are likely induced by the physiological process of aging, thus better withstanding hormonal changes associated with the advent of the menopause.

  1. Front-end electronics for drift tubes in a high-rate environment

    NASA Astrophysics Data System (ADS)

    Riegler, W.; Aleksa, M.; Deile, M.; Dubbert, J.; Fabjan, C. W.; Gruhn, C.; Hessey, N. P.; Sammer, T.

    2000-05-01

    A front-end electronics readout for drift tubes in a high-rate environment is presented. This system allows us to encode several pieces of information (leading edge time, trailing edge time, signal charge and piled-up hits from multiple tracks) into a single readout channel that is presented to the TDC. The advantage of active baseline restoration compared to bipolar signal shaping is discussed.

  2. A scanning drift tube apparatus for spatiotemporal mapping of electron swarms

    NASA Astrophysics Data System (ADS)

    Korolov, I.; Vass, M.; Bastykova, N. Kh.; Donkó, Z.

    2016-06-01

    A "scanning" drift tube apparatus, capable of mapping of the spatiotemporal evolution of electron swarms, developing between two plane electrodes under the effect of a homogeneous electric field, is presented. The electron swarms are initiated by photoelectron pulses and the temporal distributions of the electron flux are recorded while the electrode gap length (at a fixed electric field strength) is varied. Operation of the system is tested and verified with argon gas; the measured data are used for the evaluation of the electron bulk drift velocity. The experimental results for the space-time maps of the electron swarms — presented here for the first time — also allow clear observation of deviations from hydrodynamic transport. The swarm maps are also reproduced by particle simulations.

  3. Auroral electron precipitation and flux tube erosion in Titan’s upper atmosphere

    NASA Astrophysics Data System (ADS)

    Snowden, D.; Yelle, R. V.; Galand, M.; Coates, A. J.; Wellbrock, A.; Jones, G. H.; Lavvas, P.

    2013-09-01

    Cassini dasta shows that Titan’s atmosphere strongly depletes the electron content in Saturn’s flux tubes, producing features known as electron bite-outs, which indicate that the flux of auroral electrons decreases over time. To understand this process we have developed a time-dependent two-stream model, which uses field line geometries and drift paths calculated by a three-dimensional multi-fluid model of Titan’s plasma interaction. The boundary conditions of the model account for the time-dependent reduction or increase in electron flux along Saturn’s magnetic field lines because of the loss or production of electrons in Titan’s atmosphere. The modification of the auroral electron flux depends on the electron bounce period in Saturn’s outer magnetosphere; therefore, we also calculate electron bounce periods along several Kronian field lines accounting for both the magnetic mirroring force and the field-aligned electric potential in Saturn’s plasma sheet. We use the time-dependent two-stream model to calculate how the reduction in the auroral electron flux affects electron impact ionization and energy deposition rates in Titan’s upper atmosphere. We find that the flux of higher energy (>50 eV) electrons entering Titan’s atmosphere is strongly reduced over time, resulting in smaller ionization and energy deposition rates below ∼1300 km altitude. Finally, we show that sample spectrograms produced from our calculations are consistent with CAPS-ELS data.

  4. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

    SciTech Connect

    Li, Zi; Li, Chuanying; Wang, Cong; Zhang, Ping; Kang, Wei

    2015-11-15

    Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

  5. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

    NASA Astrophysics Data System (ADS)

    Li, Zi; Wang, Cong; Kang, Wei; Li, Chuanying; Zhang, Ping

    2015-11-01

    Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

  6. A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-

    NASA Astrophysics Data System (ADS)

    Roy, Soumendra K.; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Su, Jing; Bross, David H.; Peterson, Kirk A.; Wang, Lai-Sheng; Li, Jun

    2016-02-01

    The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a 3H4 spectral term derived from a U 7sσ25fφ15fδ1 electron configuration, whereas the ground state of neutral UFO has a 4H7/2 spectral term with a U 7sσ15fφ15fδ1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

  7. Numerical modeling of multi-GeV laser wakefield electron acceleration inside a dielectric capillary tube

    SciTech Connect

    Paradkar, B. S.; Cros, B.; Maynard, G.; Mora, P.

    2013-08-15

    Numerical modeling of laser wakefield electron acceleration inside a gas filled dielectric capillary tube is presented. Guiding of a short pulse laser inside a dielectric capillary tube over a long distance (∼1 m) and acceleration of an externally injected electron bunch to ultra-relativistic energies (∼5-10 GeV) are demonstrated in the quasi-linear regime of laser wakefield acceleration. Two dimensional axisymmetric simulations were performed with the code WAKE-EP (Extended Performances), which allows computationally efficient simulations of such long scale plasma. The code is an upgrade of the quasi-static particle code, WAKE [P. Mora and T. M. Antonsen, Jr., Phys. Plasmas 4, 217 (1997)], to simulate the acceleration of an externally injected electron bunch (including beam loading effect) and propagation of the laser beam inside a dielectric capillary. The influence of the transverse electric field of the plasma wake on the radial loss of the accelerated electrons to the dielectric wall is investigated. The stable acceleration of electrons to multi-GeV energy with a non-resonant laser pulse with a large spot-size is demonstrated.

  8. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    SciTech Connect

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

  9. Ab initio adiabatic and quasidiabatic potential energy surfaces of lowest four electronic states of the H++O2 system

    NASA Astrophysics Data System (ADS)

    Xavier, F. George D.; Kumar, Sanjay

    2010-10-01

    Ab initio global adiabatic and quasidiabatic potential energy surfaces of lowest four electronic (1-4 A3″) states of the H++O2 system have been computed in the Jacobi coordinates (R,r,γ) using Dunning's cc-pVTZ basis set at the internally contracted multireference (single and double) configuration interaction level of accuracy, which are relevant to the dynamics studies of inelastic vibrational and charge transfer processes observed in the scattering experiments. The computed equilibrium geometry parameters of the bound [HO2]+ ion in the ground electronic state and other parameters for the transition state for the isomerization process, HOO+⇌OOH+ are in good quantitative agreement with those available from the high level ab initio calculations, thus lending credence to the accuracy of the potential energy surfaces. The nonadiabatic couplings between the electronic states have been analyzed in both the adiabatic and quasidiabatic frameworks by computing the nonadiabatic coupling matrix elements and the coupling potentials, respectively. It is inferred that the dynamics of energy transfer processes in the scattering experiments carried out in the range of 9.5-23 eV would involve all the four electronic states.

  10. Study of the visible-excitation luminescence of NTA-TiO2(AB) with single-electron-trapped oxygen vacancies

    NASA Astrophysics Data System (ADS)

    Qian, L.; Jin, Z. S.; Zhang, J. W.; Huang, Y. B.; Zhang, Z. J.; Du, Z. L.

    2005-05-01

    A new kind of TiO2 (NTA-TiO2(AB)) with single-electron-trapped oxygen vacancies was prepared by the dehydration of nanotubed titanic acid under vacuum. Under visible-light excitation (λex=420 nm to 650 nm) NTA-TiO2(AB) showed a relatively intense emission, which red shifts with the increase of excitation wavelength. Analyzing the photoluminescence spectra, a sub-band induced by single-electron-trapped oxygen vacancies within Eg(NTA-TiO2(AB)) was obtained.

  11. Electronic structure calculations of PbS quantum rods and tubes

    SciTech Connect

    Pimachev, Artem; Dahnovsky, Yuri

    2014-01-28

    We study absorption spectra, optical and HOMO-LUMO gaps, and the density of states for PbS quantum rods (QRs) and tubes (QTs). We find some similarities and also differences in QR and QT properties. For both QRs and QTs, the optical and HOMO-LUMO gaps reach the plateaus for small lengths. We find that tubes are as stable as rods. The optical spectra exhibit a peak that can be due to the electron-hole interaction or be a prototype of an S{sub e}–S{sub h} transition in the effective mass approximation. We also calculate the density of states by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The TDDFT density of states function is shifted towards the red side by 0.5 eV indicating the strong e-h interaction.

  12. Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector

    PubMed Central

    van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.

    2016-01-01

    Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼0.013 e− Å−2 s−1) were collected at room temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014). PMID:26919375

  13. Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector.

    PubMed

    van Genderen, E; Clabbers, M T B; Das, P P; Stewart, A; Nederlof, I; Barentsen, K C; Portillo, Q; Pannu, N S; Nicolopoulos, S; Gruene, T; Abrahams, J P

    2016-03-01

    Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼ 0.013 e(-) Å(-2) s(-1)) were collected at room temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014). PMID:26919375

  14. Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

    SciTech Connect

    Kubas, Adam; Blumberger, Jochen; Hoffmann, Felix; Heck, Alexander; Elstner, Marcus; Oberhofer, Harald

    2014-03-14

    We introduce a database (HAB11) of electronic coupling matrix elements (H{sub ab}) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute H{sub ab} values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.

  15. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    SciTech Connect

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-04-07

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He{sub 7} were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He {sub 2}{sup *}, and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed.

  16. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.

    PubMed

    Mills, Jeffrey D; Ben-Nun, Michal; Rollin, Kyle; Bromley, Michael W J; Li, Jiabo; Hinde, Robert J; Winstead, Carl L; Sheehy, Jeffrey A; Boatz, Jerry A; Langhoff, Peter W

    2016-08-25

    Continuing attention has addressed incorportation of the electronically dynamical attributes of biomolecules in the largely static first-generation molecular-mechanical force fields commonly employed in molecular-dynamics simulations. We describe here a universal quantum-mechanical approach to calculations of the electronic energy surfaces of both small molecules and large aggregates on a common basis which can include such electronic attributes, and which also seems well-suited to adaptation in ab initio molecular-dynamics applications. In contrast to the more familiar orbital-product-based methodologies employed in traditional small-molecule computational quantum chemistry, the present approach is based on an "ex-post-facto" method in which Hamiltonian matrices are evaluated prior to wave function antisymmetrization, implemented here in the support of a Hilbert space of orthonormal products of many-electron atomic spectral eigenstates familiar from the van der Waals theory of long-range interactions. The general theory in its various forms incorporates the early semiempirical atoms- and diatomics-in-molecules approaches of Moffitt, Ellison, Tully, Kuntz, and others in a comprehensive mathematical setting, and generalizes the developments of Eisenschitz, London, Claverie, and others addressing electron permutation symmetry adaptation issues, completing these early attempts to treat van der Waals and chemical forces on a common basis. Exact expressions are obtained for molecular Hamiltonian matrices and for associated energy eigenvalues as sums of separate atomic and interaction-energy terms, similar in this respect to the forms of classical force fields. The latter representation is seen to also provide a long-missing general definition of the energies of individual atoms and of their interactions within molecules and matter free from subjective additional constraints. A computer code suite is described for calculations of the many-electron atomic eigenspectra and

  17. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.

    PubMed

    Mills, Jeffrey D; Ben-Nun, Michal; Rollin, Kyle; Bromley, Michael W J; Li, Jiabo; Hinde, Robert J; Winstead, Carl L; Sheehy, Jeffrey A; Boatz, Jerry A; Langhoff, Peter W

    2016-08-25

    Continuing attention has addressed incorportation of the electronically dynamical attributes of biomolecules in the largely static first-generation molecular-mechanical force fields commonly employed in molecular-dynamics simulations. We describe here a universal quantum-mechanical approach to calculations of the electronic energy surfaces of both small molecules and large aggregates on a common basis which can include such electronic attributes, and which also seems well-suited to adaptation in ab initio molecular-dynamics applications. In contrast to the more familiar orbital-product-based methodologies employed in traditional small-molecule computational quantum chemistry, the present approach is based on an "ex-post-facto" method in which Hamiltonian matrices are evaluated prior to wave function antisymmetrization, implemented here in the support of a Hilbert space of orthonormal products of many-electron atomic spectral eigenstates familiar from the van der Waals theory of long-range interactions. The general theory in its various forms incorporates the early semiempirical atoms- and diatomics-in-molecules approaches of Moffitt, Ellison, Tully, Kuntz, and others in a comprehensive mathematical setting, and generalizes the developments of Eisenschitz, London, Claverie, and others addressing electron permutation symmetry adaptation issues, completing these early attempts to treat van der Waals and chemical forces on a common basis. Exact expressions are obtained for molecular Hamiltonian matrices and for associated energy eigenvalues as sums of separate atomic and interaction-energy terms, similar in this respect to the forms of classical force fields. The latter representation is seen to also provide a long-missing general definition of the energies of individual atoms and of their interactions within molecules and matter free from subjective additional constraints. A computer code suite is described for calculations of the many-electron atomic eigenspectra and

  18. Resonant Circuits and Introduction to Vacuum Tubes, Industrial Electronics 2: 9325.03. Course Outline.

    ERIC Educational Resources Information Center

    Dade County Public Schools, Miami, FL.

    The 135 clock-hour course for the 11th year consists of outlines for blocks of instruction on series resonant circuits, parallel resonant circuits, transformer theory and application, vacuum tube fundamentals, diode vacuum tubes, triode tube construction and parameters, vacuum tube tetrodes and pentodes, beam-power and multisection tubes, and…

  19. Transparent traveling wave tubes with electron-beam modulation at the cathode

    NASA Astrophysics Data System (ADS)

    Kalinin, Yu. A.; Fokin, A. S.; Starodubov, A. V.

    2014-09-01

    We consider the results of an experimental investigation of a laboratory prototype of a microwave amplifier based on a transparent traveling wave tube (TWT) with the input signal applied either to a beam-modulating near-cathode grid or (traditional scheme) to the input helix of a slow-wave system. Dependences of the amplifier gain and efficiency on the input-power level are presented. In the TWT scheme with a modulating grid, the electron efficiency reaches 50-56% at a gain of 12-13 dB.

  20. A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

    PubMed

    Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun

    2016-02-28

    The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations. PMID:26931704

  1. A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

    PubMed

    Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun

    2016-02-28

    The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

  2. Ab initio calculations of one-electron-scattering properties of ethyne (acetylene) and ethylene molecules

    SciTech Connect

    Tripathi, A.N.; Smith, V.H. Jr. K7L3N6); Kaijser, P.; Siemens, A.G. ); Diercksen, G.H.F. )

    1990-03-01

    Isotropic scattering functions and Compton profiles together with their directional components for several directions relevant to the molecular structure of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} have been evaluated for {ital ab} {ital initio} self-consistent field and configuration-interaction wave functions. The internally folded density (reciprocal form factor) {ital B}({ital r}) is calculated and discussed as are various momentum expectation values. Comparison is made with available experimental and other theoretical results.

  3. Three-Dimensional Electron Optics Model Developed for Traveling-Wave Tubes

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    2000-01-01

    A three-dimensional traveling-wave tube (TWT) electron beam optics model including periodic permanent magnet (PPM) focusing has been developed at the NASA Glenn Research Center at Lewis Field. This accurate model allows a TWT designer to develop a focusing structure while reducing the expensive and time-consuming task of building the TWT and hot-testing it (with the electron beam). In addition, the model allows, for the first time, an investigation of the effect on TWT operation of the important azimuthally asymmetric features of the focusing stack. The TWT is a vacuum device that amplifies signals by transferring energy from an electron beam to a radiofrequency (RF) signal. A critically important component is the focusing structure, which keeps the electron beam from diverging and intercepting the RF slow wave circuit. Such an interception can result in excessive circuit heating and decreased efficiency, whereas excessive growth in the beam diameter can lead to backward wave oscillations and premature saturation, indicating a serious reduction in tube performance. The most commonly used focusing structure is the PPM stack, which consists of a sequence of cylindrical iron pole pieces and opposite-polarity magnets. Typically, two-dimensional electron optics codes are used in the design of magnetic focusing devices. In general, these codes track the beam from the gun downstream by solving equations of motion for the electron beam in static-electric and magnetic fields in an azimuthally symmetric structure. Because these two-dimensional codes cannot adequately simulate a number of important effects, the simulation code MAFIA (solution of Maxwell's equations by the Finite-Integration-Algorithm) was used at Glenn to develop a three-dimensional electron optics model. First, a PPM stack was modeled in three dimensions. Then, the fields obtained using the magnetostatic solver were loaded into a particle-in-cell solver where the fully three-dimensional behavior of the beam

  4. Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment.

    PubMed

    Petit, L; Paudyal, D; Mudryk, Y; Gschneidner, K A; Pecharsky, V K; Lüders, M; Szotek, Z; Banerjee, R; Staunton, J B

    2015-11-13

    We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5 K kbar(-1) for GdCd confirmed by our experimental measurements of +1.6  K kbar(-1). Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. Replacing 35% of the Mg atoms with Zn removes this transition, in excellent agreement with long-standing experimental data.

  5. Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

    SciTech Connect

    Yin, Huabing; Ma, Yuchen Mu, Jinglin; Liu, Chengbu; Hao, Xiaotao; Yi, Zhijun

    2014-06-07

    The excited states of small-diameter diamond nanoparticles in the gas phase are studied using the GW method and Bethe-Salpeter equation (BSE) within the ab initio many-body perturbation theory. The calculated ionization potentials and optical gaps are in agreement with experimental results, with the average error about 0.2 eV. The electron affinity is negative and the lowest unoccupied molecular orbital is rather delocalized. Precise determination of the electron affinity requires one to take the off-diagonal matrix elements of the self-energy operator into account in the GW calculation. BSE calculations predict a large exciton binding energy which is an order of magnitude larger than that in the bulk diamond.

  6. Influence of initial energy modulation on premodulated electron beam propagating through a drift tube

    SciTech Connect

    Uhm, H.S.

    1997-09-01

    Influence of the initial energy modulation caused by the self-potential depression on the premodulated electron-beam propagation through a drift tube is investigated. The potential depression {kappa} can significantly vary because of the initial current modulation. Thus, beam{close_quote}s kinetic energy at the injection varies accordingly. A self-consistent nonlinear theory of current modulation of the premodulated electron beam is developed. It is shown that the initial energy modulation caused by the self-potential depression at injection plays a significant role in the current modulation for long range propagation. It is also found from a small signal theory that reduction of the beam{close_quote}s kinetic energy due to its potential depression accelerates debunching process of the initial current modulation. Although the initial current modulation is debunched quickly for high current beam, amplitude of the current modulation never becomes zero because of the initial energy modulation. {copyright} {ital 1997 American Institute of Physics.}

  7. Electron transport in extended carbon-nanotube/metal contacts: Ab initio based Green function method

    NASA Astrophysics Data System (ADS)

    Fediai, Artem; Ryndyk, Dmitry A.; Cuniberti, Gianaurelio

    2015-04-01

    We have developed a new method that is able to predict the electrical properties of the source and drain contacts in realistic carbon nanotube field effect transistors (CNTFETs). It is based on large-scale ab initio calculations combined with a Green function approach. For the first time, both internal and external parts of a realistic CNT-metal contact are taken into account at the ab initio level. We have developed the procedure allowing direct calculation of the self-energy for an extended contact. Within the method, it is possible to calculate the transmission coefficient through a contact of both finite and infinite length; the local density of states can be determined in both free and embedded CNT segments. We found perfect agreement with the experimental data for Pd and Al contacts. We have explained why CNTFETs with Pd electrodes are p -type FETs with ohmic contacts, which can carry current close to the ballistic limit (provided contact length is large enough), whereas in CNT-Al contacts transmission is suppressed to a significant extent, especially for holes.

  8. Nonradiative Electron--Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study.

    PubMed

    Long, Run; Fang, Weihai; Akimov, Alexey V

    2016-02-18

    We report ab initio time-domain simulations of nonradiative electron-hole recombination and electronic dephasing in ideal and defect-containing monolayer black phosphorus (MBP). Our calculations predict that the presence of phosphorus divacancy in MBP (MBP-DV) substantially reduces the nonradiative recombination rate, with time scales on the order of 1.57 ns. The luminescence line width in ideal MBP of 150 meV is 2.5 times larger than MBP-DV at room temperature, and is in excellent agreement with experiment. We find that the electron-hole recombination in ideal MBP is driven by the 450 cm(-1) vibrational mode, whereas the recombination in the MBP-DV system is driven by a broad range of vibrational modes. The reduced electron-phonon coupling and increased bandgap in MBP-DV rationalize slower recombination in this material, suggesting that electron-phonon energy losses in MBP can be minimized by creating suitable defects in semiconductor device material. PMID:26821943

  9. Photoexcited Nuclear Dynamics with Ab Initio Electronic Structure Theory: Is TD-DFT Ready For the Challenge?

    NASA Astrophysics Data System (ADS)

    Subotnik, Joseph

    In this talk, I will give a broad overview of our work in nonadiabatic dynamics, i.e. the dynamics of strongly coupled nuclear-electronic motion whereby the relaxation of a photo-excited electron leads to the heating up of phonons. I will briefly discuss how to model such nuclear motion beyond mean field theory. Armed with the proper framework, I will then focus on how to calculate one flavor of electron-phonon couplings, known as derivative couplings in the chemical literature. Derivative couplings are the matrix elements that couple adiabatic electronic states within the Born-Oppenheimer treatment, and I will show that these matrix elements show spurious poles using formal (frequency-independent) time-dependent density functional theory. To correct this TD-DFT failure, a simple approximation will be proposed and evaluated. Finally, time permitting, I will show some ab initio calculations whereby one can use TD-DFT derivative couplings to study electronic relaxation through a conical intersection.

  10. Ab initio calculation of electron-phonon coupling in monoclinic β-Ga2O3 crystal

    NASA Astrophysics Data System (ADS)

    Ghosh, Krishnendu; Singisetti, Uttam

    2016-08-01

    The interaction between electrons and vibrational modes in monoclinic β-Ga2O3 is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga2O3 gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier-Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations. Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm2/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K-650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.

  11. Nonradiative Electron--Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study.

    PubMed

    Long, Run; Fang, Weihai; Akimov, Alexey V

    2016-02-18

    We report ab initio time-domain simulations of nonradiative electron-hole recombination and electronic dephasing in ideal and defect-containing monolayer black phosphorus (MBP). Our calculations predict that the presence of phosphorus divacancy in MBP (MBP-DV) substantially reduces the nonradiative recombination rate, with time scales on the order of 1.57 ns. The luminescence line width in ideal MBP of 150 meV is 2.5 times larger than MBP-DV at room temperature, and is in excellent agreement with experiment. We find that the electron-hole recombination in ideal MBP is driven by the 450 cm(-1) vibrational mode, whereas the recombination in the MBP-DV system is driven by a broad range of vibrational modes. The reduced electron-phonon coupling and increased bandgap in MBP-DV rationalize slower recombination in this material, suggesting that electron-phonon energy losses in MBP can be minimized by creating suitable defects in semiconductor device material.

  12. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations.

    PubMed

    Ferreira da Silva, F; Lange, E; Limão-Vieira, P; Jones, N C; Hoffmann, S V; Hubin-Franskin, M-J; Delwiche, J; Brunger, M J; Neves, R F C; Lopes, M C A; de Oliveira, E M; da Costa, R F; Varella, M T do N; Bettega, M H F; Blanco, F; García, G; Lima, M A P; Jones, D B

    2015-10-14

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  13. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    NASA Astrophysics Data System (ADS)

    Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P.; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J.; Neves, R. F. C.; Lopes, M. C. A.; de Oliveira, E. M.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Lima, M. A. P.; Jones, D. B.

    2015-10-01

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  14. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    SciTech Connect

    Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P. E-mail: michael.brunger@flinders.edu.au; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J. E-mail: michael.brunger@flinders.edu.au; and others

    2015-10-14

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  15. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations.

    PubMed

    Ferreira da Silva, F; Lange, E; Limão-Vieira, P; Jones, N C; Hoffmann, S V; Hubin-Franskin, M-J; Delwiche, J; Brunger, M J; Neves, R F C; Lopes, M C A; de Oliveira, E M; da Costa, R F; Varella, M T do N; Bettega, M H F; Blanco, F; García, G; Lima, M A P; Jones, D B

    2015-10-14

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range. PMID:26472380

  16. Prediction of new stable structure, promising electronic and thermodynamic properties of MoS3: Ab initio calculations

    NASA Astrophysics Data System (ADS)

    Pan, Yong; Guan, Weiming

    2016-09-01

    MoS3 has attracted considerable attention as potential hydrogen storage material due to the interaction between the hydrogen and unsaturated sulfur atoms. However, its structure and physical properties are unknown. By means of first-principles approach and Inorganic crystal structure Database (ISCD), we systematically investigated the structure, relevant physical and thermodynamic properties of MoS3. Phonon dispersion, electronic structure, band structure and heat capacity are calculated in detail. We predicted the orthorhombic B2ab (SrS3-type) and tetragonal P-421m (BaS3-type) structures of MoS3, which prefers to form the SrS3-type (Space group: B2ab, No.41) structure at the ground state. High pressure results in structural transition from SrS3-type structure to BaS3-type structure. This sulfide exhibits a degree of metallic behavior. The calculated heat capacity of MoS3 with SrS3-type structure is about of 39 J/(mol·K).

  17. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    NASA Astrophysics Data System (ADS)

    Tohme, Samir N.; Korek, Mahmoud; Awad, Ramadan

    2015-03-01

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  18. Vibrational lifetimes of hydrogen on lead films: an ab initio molecular dynamics with electronic friction (AIMDEF) study.

    PubMed

    Saalfrank, Peter; Juaristi, J I; Alducin, M; Blanco-Rey, M; Muiño, R Díez

    2014-12-21

    Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given. PMID:25527952

  19. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    SciTech Connect

    Tohme, Samir N.; Korek, Mahmoud E-mail: fkorek@yahoo.com; Awad, Ramadan

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  20. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule.

    PubMed

    Tohme, Samir N; Korek, Mahmoud; Awad, Ramadan

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time. PMID:25796254

  1. Ab initio simulation of single- and few-layer MoS2 transistors: Effect of electron-phonon scattering

    NASA Astrophysics Data System (ADS)

    Szabó, Áron; Rhyner, Reto; Luisier, Mathieu

    2015-07-01

    In this paper, we present full-band atomistic quantum transport simulations of single- and few-layer MoS2 field-effect transistors (FETs) including electron-phonon scattering. The Hamiltonian and the electron-phonon coupling constants are determined from ab initio density-functional-theory calculations. It is observed that the phonon-limited electron mobility is enhanced with increasing layer thicknesses and decreases at high charge concentrations. The electrostatic control is found to be crucial even for a single-layer MoS2 device. With a single-gate configuration, the double-layer MoS2 FET shows the best intrinsic performance with an ON current, ION=685 μ A /μ m , but with a double-gate contact the transistor with a triple-layer channel delivers the highest current with ION=1850 μ A /μ m . The charge in the channel is almost independent of the number of MoS2 layers, but the injection velocity increases significantly with the channel thickness in the double-gate devices due to the reduced electron-phonon scattering rates in multilayer structures. We demonstrate further that the ballistic limit of transport is not suitable for the simulation of MX 2 FETs because of the artificial negative differential resistance it predicts.

  2. Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study

    SciTech Connect

    Saalfrank, Peter; Juaristi, J. I.

    2014-12-21

    Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given.

  3. Present developments and status of electron sources for high power gyrotron tubes and free electron masers

    NASA Astrophysics Data System (ADS)

    Thumm, M.

    1997-02-01

    Gyrotron oscillators are mainly used as high power mm-wave sources for start-up, electron cyclotron heating (ECH) and diagnostics of magnetically confined plasmas for controlled thermonuclear fusion research. 140 GHz (110 GHz) gyrotrons with output power Pout = 0.55 MW (0.93 MW), pulse length τ = 3.0 s (2.0 s) and efficiency η = 40% (38%) are commercially available. Total efficiencies around 50% have been achieved using single-stage depressed collectors. Diagnostic gyrotrons deliver Pout = 40 kW with τ = 40 μs at frequencies up to 650 GHz ( η≥4%). Recently, gyrotron oscillators have also been successfully used in materials processing, for example sintering of high performance, structural and functional ceramics. Such technological applications require gyrotrons with f≥24 GHz, Pout = 10-100 kW, CW, η≥30%. This paper reports on recent achievements in the development of very high power mm-wave gyrotron oscillators for long pulse or CW operation. In addition a short overview of the present development status of gyrotrons for technological applications, gyroklystron amplifiers, gyro-TWT amplifiers, cyclotron autoresonance masers (CARMs) and free electron masers (FEMs) is given. The most impressive FEM output parameters are: Pout = 2GW, τ = 20 ns, η = 13% at 140 GHz (LLNL) and Pout = 15 kW, τ = 20 μs, η = 5% in the range from 120 to 900 GHz (UCSB). In gyro-devices, magnetron injection guns (MIGs) operating in the temperature limited current regime have thus far been used most successfully. Diode guns as well as triode guns with a modulating anode are employed. Tests of a MIG operated under space-charge limited conditions have been not very successful. Electrostatic CW FEMs are driven by thermionic Pierce guns whereas pulsed high power devices employ many types of accelerators as drivers for example pulse-line accelerators, microtrons and induction or rf linacs, using field and photo emission cathodes.

  4. Electronic and thermal properties of TiFe{sub 2} compound: An ab initio study

    SciTech Connect

    Sathyakumari, V. S.; Sankar, S. Mahalakshmi, K.; Subashree, G.; Krithiga, R.

    2015-06-24

    A systematic study of electronic, and thermal properties such as the Density of states, Fermi energy, Debye temperature and specific heat coefficient, has been carried out using the results of electronic bandstructure and related characteristics of the Laves phase compound, TiFe{sub 2}. Computation of electronic bandstructure and associated properties has been carried out using the tight-binding-linear-muffin-tin-orbital (TB-LMTO) method within atomic sphere approximation (ASA). The calculated values are compared with the available results of literature.

  5. Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach

    NASA Astrophysics Data System (ADS)

    Nishioka, Hirotaka; Ando, Koji

    2011-05-01

    By making use of an ab initio fragment-based electronic structure method, fragment molecular orbital-linear combination of MOs of the fragments (FMO-LCMO), developed by Tsuneyuki et al. [Chem. Phys. Lett. 476, 104 (2009)], 10.1016/j.cplett.2009.05.069, we propose a novel approach to describe long-distance electron transfer (ET) in large system. The FMO-LCMO method produces one-electron Hamiltonian of whole system using the output of the FMO calculation with computational cost much lower than conventional all-electron calculations. Diagonalizing the FMO-LCMO Hamiltonian matrix, the molecular orbitals (MOs) of the whole system can be described by the LCMOs. In our approach, electronic coupling TDA of ET is calculated from the energy splitting of the frontier MOs of whole system or perturbation method in terms of the FMO-LCMO Hamiltonian matrix. Moreover, taking into account only the valence MOs of the fragments, we can considerably reduce computational cost to evaluate TDA. Our approach was tested on four different kinds of model ET systems with non-covalent stacks of methane, non-covalent stacks of benzene, trans-alkanes, and alanine polypeptides as their bridge molecules, respectively. As a result, it reproduced reasonable TDA for all cases compared to the reference all-electron calculations. Furthermore, the tunneling pathway at fragment-based resolution was obtained from the tunneling current method with the FMO-LCMO Hamiltonian matrix.

  6. Electronic structure of ScN determined using optical spectroscopy, photoemission, and ab initio calculations

    SciTech Connect

    Gall, D.; Sta''dele, M.; Ja''rrendahl, K.; Petrov, I.; Desjardins, P.; Haasch, R. T.; Lee, T.-Y.; Greene, J. E.

    2001-03-15

    Experimental and ab initio computational methods are employed to conclusively show that ScN is a semiconductor rather than a semimetal; i.e., there is a gap between the N 2p and the Sc 3d bands. Previous experimental investigators reported, in agreement with band structure calculations showing a band overlap of 0.2 eV, that ScN is a semimetal while others concluded that it is a semiconductor with a band gap larger than 2 eV. We have grown high quality, single crystalline ScN layers on MgO(001) and on TiN(001) buffer layers on MgO(001) by ultrahigh vacuum reactive magnetron sputter deposition. ScN optical properties were determined by transmission, reflection, and spectroscopic ellipsometry while in-situ x-ray and ultraviolet valence band photoelectron spectroscopy were used to determine the density of states (DOS) below the Fermi level. The measured DOS exhibits peaks at 3.8 and 5.2 eV stemming from the N 2p bands and at 15.3 eV due to the N 2s bands. The imaginary part of the measured dielectric function {epsilon}{sub 2} consists of two primary features due to direct X- and {Gamma}-point transitions at photon energies of 2.7 and 3.8 eV, respectively. For comparison, the ScN band structure was calculated using an ab initio Kohn--Sham approach which treats the exchange interactions exactly within density-functional theory. Calculated DOS and the complex dielectric function are in good agreement with our ScN valence-band photoelectron spectra and measured optical properties, respectively. We conclude, combining experimental and computational results, that ScN is a semiconductor with an indirect {Gamma}--X bandgap of 1.3{+-}0.3eV and a direct X-point gap of 2.4{+-}0.3eV.

  7. Electronic and mechanical properties of ZnX (X = S, Se and Te)--An ab initio study

    SciTech Connect

    Verma, Ajay Singh; Sharma, Sheetal; Jindal, Vijay Kumar; Sarkar, Bimal Kumar

    2011-12-12

    Zinc chalcogenides (ZnX, X = S, Se and Te) have been increasing attention as wide and direct band gap semiconductor for blue and ultraviolet optical devices. This paper analyzes electronic and mechanical properties of these materials by ab initio pseudo-potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The calculations are given for band gap, elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), shear modulus, and Young's modulus. The results are in very good agreement with previous theoretical calculations and available experimental data.

  8. Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

    NASA Astrophysics Data System (ADS)

    Matar, S. F.; Pöttgen, R.; Al Alam, A. F.; Ouaini, N.

    2012-06-01

    The electronic structure of the ternary nitride Li2ZrN2 is examined from ab initio with DFT computations for an assessment of the properties of chemical bonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N-N interactions are found dominant at the top of the valence band of Li2ZrN2 and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li2-xZrN2 (x=∼1) is favored.

  9. Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

    NASA Astrophysics Data System (ADS)

    Gaiduk, Alex P.; Zhang, Cui; Gygi, François; Galli, Giulia

    2014-06-01

    We present a study of a dilute solution (1 M) of NaCl in water, carried out using ab initio molecular dynamics with semilocal and hybrid functionals. We showed that the structural and electronic properties of the solute and the solvent are the same as those obtained in the infinite dilution limit, i.e. for aqueous ions in the presence of a uniform compensating background. Compared to semilocal functionals, simulations with hybrid functionals yield a less structured solution with a smaller number of hydrogen bonds and a larger coordination number for the Cl- anion. In addition, hybrid functionals predict qualitatively correct positions of the energy levels of the ions with respect to the valence band of water.

  10. Length-dependence of intramolecular electron transfer in σ-bonded rigid molecular rods: an ab initio molecular orbital study

    NASA Astrophysics Data System (ADS)

    Pati, Ranjit; Karna, Shashi P.

    2002-01-01

    The dependence of electron transfer (ET) coupling element, VAB, on the length of rigid-rod-like systems consisting of bicyclo[1.1.1]pentane (BCP), cubane (CUB), and bicyclo[2.2.2]octane (BCO) monomers, has been investigated with the use of ab initio Hartree-Fock (HF) method employing Marcus-Hush two-state (TS) model. The value of VAB decreases exponentially with increase in the number of the cage units of the σ-bonded molecules. The calculated decay constant, β, shows good agreement with previously reported data. For molecular length⩾15 Å, the value of VAB becomes negligibly small, suggesting complete suppression of the through bond direct tunneling contribution to ET process.

  11. Ab initio quantum-chemical study of the lower-lying electronic states of o-benzyne

    NASA Astrophysics Data System (ADS)

    Ulrich Suter, Hans; Ha, Tae-Kyu

    1992-10-01

    The lower-lying singlet and triplet states of o-benzyne (C 6H 4) have been calculated by ab initio methods such as CASSCF, CASPT2, MR-CISD and MR-ACPF schemes employing an ANO basis set as well as the CIS method. The calculated results are compared with a recent electronic absorption spectrum of transient o-benzyne in an Ar matrix and with negative ion photoelectron spectroscopy. It is shown that the dipole-allowed lowest singlet excitation is the 1B 1 (πσ*) ← 1A 1 and the lowest triplet state is the 3B 2(σσ*) state with calculated vertical energies of 4.0 and 2.0 eV, respectively. The calculated dipole moments are also reported.

  12. Basis set dependence of ab initio SCF elastic, Born, electron scattering cross sections for C2H4

    NASA Astrophysics Data System (ADS)

    Xie, Shang-de; Fink, M.; Kohl, D. A.

    1984-08-01

    The results of ab initio Hartree-Fock calculations of the orientationally averaged, elastic electron scattering cross section of C2H4 with six different basis sets are reported. The averaging and Fourier transform were calculated by the approach of Kohl, Pulay, and Fink. Six different basis sets, ranging from 6-31G to 6-311 G4*, were employed in the calculations. The improvement in the calculated Born cross section parallelled the lowering of the energy as the basis was varied. For C2H4, a calculation at the 6-311G** level provides a good description of the cross section at a modest expenditure of computational time.

  13. The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Applications of ab initio Electronic Structure Theory

    SciTech Connect

    Bylaska, Eric J.; Dixon, David A.; Felmy, Andrew R.

    2000-01-01

    The presence of different anionic species in natural waters can significantly alter the degradation rates of chlorinated methanes and other organic compounds. Favorable reaction energetics is a necessary feature of these nucleophilic substitution reactions that can result in the degradation of the chlorinated methanes. In this study, ab initio electronic structure theory is used to evaluate the free energies of reaction of a series of monovalent anionic species (OH-, SH-, NO3 -, HCO3 -, HSO3 -, HSO4 -, H2PO4 -, and F-) that can occur in natural waters with the chlorinated methanes, CCl4, CCl3H, CCl2H2, and CClH3. The results of this investigation show that nucleophilic substitution reactions of OH-, SH-, HCO3 -, and F- are significantly exothermic for chlorine displacement, NO3 - reactions are slightly exothermic to thermoneutral, HSO3

  14. Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature.

    PubMed

    Calderín, L; González, L E; González, D J

    2009-05-21

    We report a study on several static, dynamic, and electronic properties of liquid Hg at room temperature. We have performed ab initio molecular dynamics simulations using Kohn-Sham density functional theory combined with a nonlocal ultrasoft pseudopotential. The calculated static structure shows good agreement with the available experimental data. We present results for the single-particle dynamics, and recent experimental data are analyzed. The calculated dynamic structure factors S(q,omega) fairly agree with their experimental counterparts as measured by inelastic x-ray (and neutron) scattering experiments. The dispersion relation exhibits a positive dispersion, which however is not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit provides a good estimate of the experimental sound velocity. We have also analyzed the dynamical processes behind the S(q,omega) in terms of a model including a relaxation mechanism with both fast and slow characteristic time scales. PMID:19466841

  15. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

    NASA Technical Reports Server (NTRS)

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

    1989-01-01

    Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

  16. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

    NASA Technical Reports Server (NTRS)

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

    1988-01-01

    Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

  17. Application of an Electron-Tube Technique to the VENUS Vertex Chamber

    NASA Astrophysics Data System (ADS)

    Ohama, Taro

    2001-09-01

    This paper presents a new method to design and analyze drift chambers which are commonly used in high-energy physics experiments. The method is based on an analogy of the electron-tube theory; in particular, it treats the drift chamber with a grid wire plane as a “triode ion tube” filled with a gas. This method provides an analytical way in which to calculate the potential and/or charge of electrodes (wires) and the electric fields between them. The method also gives a semianalytic means to derive “X-T” relations in a chamber, and to calculate expected signal forms. This method has been developed specifically for designing a vertex chamber installed in the VENUS detector at the TRISTAN e+e- collider. The anode signal forms actually obtained by the VENUS vertex chamber are found to agree well with the predictions by this method.

  18. Evaluation of Cathode-Ray Tube protection for the electronic tabular display subsystem (ETABS) engineering model

    NASA Astrophysics Data System (ADS)

    Wilson, A. R.

    1981-09-01

    This report describes the safety evaluation of the 25-inch (diagonal) rectangular cathode-ray tube (CRT) that is used in the engineering model of the Electronic Tabular Display Subsystem (ETABS). An evaluation of ETABS will be performed at the Federal Aviation Administration (FAA) Technical Center for possible application in FAA Air Route Traffic Control Centers (ARTCC). The safety evaluation included standard industry pressure testing and special implosion testing on 12 CRT samples. Eleven of the twelve CRT samples satisfactorily met the safety requirements for both the pressure and implosion testing. One CRT cracked when subjected to 45 pounds per square inch (psi) of air pressure; however, the CRT did not implode. The 25-inch rectangular CRT will therefore provide a high degree of safety for use in each of the two tabular displays of the ETABS engineering model.

  19. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation

    NASA Astrophysics Data System (ADS)

    Maurer, Reinhard J.; Askerka, Mikhail; Batista, Victor S.; Tully, John C.

    2016-09-01

    Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on adsorbates that enhance energy transfer and facilitate vibrational relaxation or hot-electron-mediated chemistry. We have recently reported on the relevance of tensorial properties of electronic friction [M. Askerka et al., Phys. Rev. Lett. 116, 217601 (2016), 10.1103/PhysRevLett.116.217601] in dynamics at surfaces. Here we present the underlying implementation of tensorial electronic friction based on Kohn-Sham density functional theory for condensed phase and cluster systems. Using local atomic-orbital basis sets, we calculate nonadiabatic coupling matrix elements and evaluate the full electronic friction tensor in the Markov limit. Our approach is numerically stable and robust, as shown by a detailed convergence analysis. We furthermore benchmark the accuracy of our approach by calculation of vibrational relaxation rates and lifetimes for a number of diatomic molecules at metal surfaces. We find friction-induced mode-coupling between neighboring CO adsorbates on Cu(100) in a c (2 ×2 ) overlayer to be important for understanding experimental findings.

  20. Ab initio study of the structural, elastic, thermodynamic, electronic and vibration properties of TbMg intermetallic compound

    NASA Astrophysics Data System (ADS)

    Mogulkoc, Y.; Ciftci, Y. O.; Kabak, M.; Colakoglu, K.

    2014-07-01

    The structural, elastic, thermodynamic, electronic and vibrational properties of CsCl-type TbMg have been studied by performing ab initio calculations based on density functional theory using the Vienna Ab initio Simulation Package (VASP). The exchange correlation potential within the generalized-gradient approximation (GGA) of projector augmented wave (PAW) method is used. The calculated structural parameters, such as the lattice constant, bulk modulus, its pressure derivative, formation energy and second-order elastic constants are presented in this paper. The obtained results are compared with related experimental and theoretical studies. The electronic band calculations, total density of states (DOS), partial DOS and charge density are also presented. Formation enthalpy and Cauchy pressure are determined. In order to obtain more information the elastic properties such as Zener anisotropy factor, Poisson’s ratio, Young modulus, isotropic shear modulus, Debye temperature and melting point have been carried out. The elastic constants are calculated in zero and different pressure ranges (0-50 GPa) with bulk modulus. We have performed the thermodynamic properties of TbMg by using quasi-harmonic Debye model. The temperature and pressure variation of the volume, bulk modulus, and thermal expansion coefficient have been predicted over a pressure range of 0-25 GPa for of TbMg. Pressure dependence of the anisotropy factors, Young’s modulus, Poisson’s ratios, bulk modulus and axis compressibility of TbMg are presented along different directions and planes. Finally, the phonon dispersion curves are presented for TbMg.

  1. Electronic Transport Through Carbon Nanotubes: Effects of Structural Deformation and the Tube Chirality

    NASA Technical Reports Server (NTRS)

    Maiti, Amitesh; Svizhenko, Alexei; Anantram, M. P.; Biegel, Bryan (Technical Monitor)

    2001-01-01

    Atomistic simulations using a combination of classical force field and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.

  2. Molecular structure and conformational composition of 1,1-dichlorobutane: a gas-phase electron diffraction and ab initio investigation

    NASA Astrophysics Data System (ADS)

    Aarset, Kirsten; Hagen, Kolbjørn; Stølevik, Reidar

    1997-09-01

    Gas-phase electron diffraction data obtained at 23°C, together with results from ab initio molecular orbital calculations ( {HF}/{6-31 G(d)}). were used to determine the structure and conformational composition of 1,1-dichlorobutane. Of the five distinguishable conformers (AA, G + A, AG +, G + G + and G + G -), the G + A conformer was found to be the low-energy form, and the investigation also indicated that certain amounts of the AA and G + G - conformers might be present. The symbols describing the conformers refer to torsion about the C 1C 2 and C 2C 3 bonds, anti (A) with H 5C 1C 2C 3 and C 1C 2C 3C 4 torsion angles of 180° and gauche (G + or G -) with torsion angles of + 60° or 300° (-60°) respectively. The results for the principal distances ( rg) and angles (∠ α) from the combined electron diffraction/ab initio study for the G + A conformer, with estimated 2σ uncertainties, were as follows: r( C1 C2) = 1.521(4) Å, r( C2 C3) = 1.539(4) Å, r( C3 C4) = 1.546(4) Å, r( C Cl6) = 1.782(3) Å, r( CCl7) = 1.782(3) Å, = 1.106(6) Å, ∠C 1C 2C 3 = 114.4(13)°, ∠C 2C 3C 4 = 112.5(13)°, ∠CCCl 6 = 110.4(7)°, ∠CCCl 7 = 111.9(7)°, <∠CCH> = 108.9(47)°. Only average values for r(CC), r(CCl), r(CH), ∠CCC, ∠CCX and ∠CCH were determined in the least-square refinements; the differences between the values for these parameters in the same conformer and between the different conformers were kept constant at the values obtained from the ab initio molecular orbital calculations.

  3. Ab initio simulation of the electronic structure of Ta{sub 2}O{sub 5} crystal modifications

    SciTech Connect

    Perevalov, T. V. Shaposhnikov, A. V.

    2013-06-15

    Ab initio simulation of the electronic structure crystalline {beta} and {delta} phases of tantalum(V) oxide (Ta{sub 2}O{sub 5}), representing a promising dielectric material for microelectronics, has been carried out. Both ideal crystals and those with neutral oxygen vacancies in various coordination positions have been studied. The simulation has been performed using the density functional theory with hybrid functionals involving the Hartree-Fock exchange energy. This approach gives a correct description of the bandgap width: 4.1 eV for {beta}-Ta{sub 2}O{sub 5} and 3.1 eV for {delta}-Ta{sub 2}O{sub 5}. The energy levels related to oxygen vacancies in various positions have been determined for the spectra of electron states in {beta}- and {delta}-Ta{sub 2}O{sub 5} polymorphs. It is established that the presence of oxygen vacancies in Ta{sub 2}O{sub 5} crystal modifications leads to the formation of characteristic absorption peaks in their electron energy loss spectra.

  4. Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization

    SciTech Connect

    Chalupský, Jakub Yanai, Takeshi

    2013-11-28

    The derivation, implementation, and validation of a new approximation to the two-electron spin–orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin–orbit, is based on the effective one-electron spin–orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their “exact” values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.

  5. Modification of Defect Structures in Graphene by Electron Irradiation: Ab Initio Molecular Dynamics Simulations

    SciTech Connect

    Wang, Zhiguo; Zhou, Yungang; Bang, Junhyeok; Prange, Micah P.; Zhang, Shengbai; Gao, Fei

    2012-08-02

    Defects play an important role on the unique properties of the sp2-bonded materials, such as graphene. The creation and evolution of mono-vacancy, di-vacancy, Stone-Wales (SW) and grain boundaries (GBs) under irradiation in graphene are investigated using density functional theory and time-dependent density functional theory molecular dynamics simulations. It is of great interest to note that the patterns of these defects can be controlled through electron irradiation. The SW defects can be created by electron irradiation with energy of above the displacement threshold energy (Td, {approx}19 eV) and can be healed with an energy (14-18 eV) lower than Td. The transformation between four types of divacancies, V2(5-8-5), V2(555-777), V2(5555-6-7777), and V2(55-77) can be realized through bond rotation induced by electron irradiation. The migrations of divancancies, SW defects, and GBs can also be controlled by electron irradiation. Thus, electron irradiation can serve as an important tool to modify morphology in a controllable manner, and to tailor the physical properties of graphene.

  6. Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice

    SciTech Connect

    Casassa, S.; Baima, J.; Mahmoud, A.; Kirtman, B.

    2014-06-14

    Electronic and vibrational contributions to the static and dynamic (hyper)polarizability tensors of ice XI and model structures of ordinary hexagonal ice have been theoretically investigated. Calculations were carried out by the finite field nuclear relaxation method for periodic systems (FF-NR) recently implemented in the CRYSTAL code, using the coupled-perturbed Kohn-Sham approach (CPKS) for evaluating the required electronic properties. The effect of structure on the static electronic polarizabilities (dielectric constants) and second-hyperpolarizabilities is minimal. On the other hand, the vibrational contributions to the polarizabilities were found to be significant. A reliable evaluation of these (ionic) contributions allows one to discriminate amongst ice phases characterized by different degrees of proton-order, primarily through differences caused by librational motions. Transverse static and dynamic vibrational (hyper)polarizabilities were found by extrapolating calculations for slabs of increasing size, in order to eliminate substantial surface contributions.

  7. Ab initio Calculations of Electronic Fingerprints of DNA bases on Graphene

    NASA Astrophysics Data System (ADS)

    Ahmed, Towfiq; Rehr, John J.; Kilina, Svetlana; Das, Tanmoy; Haraldsen, Jason T.; Balatsky, Alexander V.

    2012-02-01

    We have carried out first principles DFT calculations of the electronic local density of states (LDOS) of DNA nucleotide bases (A,C,G,T) adsorbed on graphene using LDA with ultra-soft pseudo-potentials. We have also calculated the longitudinal transmission currents T(E) through graphene nano-pores as an individual DNA base passes through it, using a non-equilibrium Green's function (NEGF) formalism. We observe several dominant base-dependent features in the LDOS and T(E) in an energy range within a few eV of the Fermi level. These features can serve as electronic fingerprints for the identification of individual bases from dI/dV measurements in scanning tunneling spectroscopy (STS) and nano-pore experiments. Thus these electronic signatures can provide an alternative approach to DNA sequencing.

  8. Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe)

    SciTech Connect

    Ibrir, M. Berri, S.; Lakel, S.; Alleg, S.; Bensalem, R.

    2015-03-30

    Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.

  9. Ab initio calculations on collisions of low energy electrons with polyatomic molecules

    SciTech Connect

    Rescigno, T.N.

    1991-08-01

    The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs.

  10. Ab-initio study of structural, mechanical and electronic properties of functionalized carbon nanotubes

    SciTech Connect

    Milowska, Karolina Z.; Birowska, Magdalena; Majewski, Jacek A.

    2013-12-04

    We present exemplary results of extensive studies of structural, mechanical and electronic properties of covalent functionalization of carbon nanotubes (CNTs). We report new results for metallic (9,0), and semiconducting (10,0) single-wall carbon nanotubes (CNT) functionalized with -COOH, -OH, and both groups with concentration up to 12.5%. Our studies are performed in the framework of the density functional theory (DFT). We discuss here the stability, local and global changes in structure, elastic moduli (Young's, Shear, and Bulk), electronic structure and resulting band gaps, as a function of the density of the adsorbed molecules.

  11. A vacuum-sealed compact x-ray tube based on focused carbon nanotube field-emission electrons

    NASA Astrophysics Data System (ADS)

    Jeong, Jin-Woo; Kim, Jae-Woo; Kang, Jun-Tae; Choi, Sungyoul; Ahn, Seungjoon; Song, Yoon-Ho

    2013-03-01

    We report on a fully vacuum-sealed compact x-ray tube based on focused carbon nanotube (CNT) field-emission electrons for various radiography applications. The specially designed two-step brazing process enabled us to accomplish a good vacuum level for the stable and reliable operation of the x-ray tube without any active vacuum pump. Also, the integrated focusing electrodes in the field-emission electron gun focused electron beams from the CNT emitters onto the anode target effectively, giving a small focal spot of around 0.3 mm with a large current of above 50 mA. The active-current control through the cathode electrode of the x-ray tube led a fast digital modulation of x-ray dose with a low voltage of below 5 V. The fabricated compact x-ray tube showed a stable and reliable operation, indicating good maintenance of a vacuum level of below 5 × 10-6 Torr and the possibility of field-emission x-ray tubes in a stand-alone device without an active pumping system.

  12. A vacuum-sealed compact x-ray tube based on focused carbon nanotube field-emission electrons.

    PubMed

    Jeong, Jin-Woo; Kim, Jae-Woo; Kang, Jun-Tae; Choi, Sungyoul; Ahn, Seungjoon; Song, Yoon-Ho

    2013-03-01

    We report on a fully vacuum-sealed compact x-ray tube based on focused carbon nanotube (CNT) field-emission electrons for various radiography applications. The specially designed two-step brazing process enabled us to accomplish a good vacuum level for the stable and reliable operation of the x-ray tube without any active vacuum pump. Also, the integrated focusing electrodes in the field-emission electron gun focused electron beams from the CNT emitters onto the anode target effectively, giving a small focal spot of around 0.3 mm with a large current of above 50 mA. The active-current control through the cathode electrode of the x-ray tube led a fast digital modulation of x-ray dose with a low voltage of below 5 V. The fabricated compact x-ray tube showed a stable and reliable operation, indicating good maintenance of a vacuum level of below 5 × 10(-6) Torr and the possibility of field-emission x-ray tubes in a stand-alone device without an active pumping system.

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

    NASA Astrophysics Data System (ADS)

    Sakkaris, Perry; Boekema, Carel

    2014-03-01

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

  14. Structural, elastic, vibrational and electronic properties of amorphous Al2O3 from ab initio calculations.

    PubMed

    Davis, Sergio; Gutiérrez, Gonzalo

    2011-12-14

    First-principles molecular dynamics calculations of the structural, elastic, vibrational and electronic properties of amorphous Al(2)O(3), in a system consisting of a supercell of 80 atoms, are reported. A detailed analysis of the interatomic correlations allows us to conclude that the short-range order is mainly composed of AlO(4) tetrahedra, but, in contrast with previous results, also an important number of AlO(6) octahedra and AlO(5) units are present. The vibrational density of states presents two frequency bands, related to bond-bending and bond-stretching modes. It also shows other recognizable features present in similar amorphous oxides. We also present the calculation of elastic properties (bulk modulus and shear modulus). The calculated electronic structure of the material, including total and partial electronic density of states, charge distribution, electron localization function and the ionicity for each species, gives evidence of correlation between the ionicity and the coordination for each Al atom.

  15. Ab initio investigation of the electronic properties of HgmTen clusters

    NASA Astrophysics Data System (ADS)

    Nanavati, Sachin; Kumar, Vijay; Pandey, Ravindra; Dixit, Ambesh

    2014-03-01

    Nanostructured HgTe quantum dots have attracted attention due to their potential applications in novel mid-infrared (3 - 5 μm) wavelength photodetectors and other optoelectronic applications. HgTe bulk material is a semimetal with bandgap ~ -0.3 eV, however at nanoscale, we observe drastic changes in the optical and electronic properties such as band gap opening, that makes it possible for engineering optoelectronic properties. We investigated the structural, optical, and electronic properties of HgmTen (m = n = 12, 13, 33, and 34) nanoparticles using density functional theory and the pseudopotential method within the generalized gradient approximation. The structures are relaxed to achieve the stable configurations and corresponding electronic properties are calculated. We investigated the density of states, energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), binding energy, and the Hg-Te bond length variation as a function of the cluster size. We will discuss the changes in the electronic structure and optical properties for these clusters with respect to the cluster size variation. The authors would like to thank C-DAC, Pune, India for the computational resources and MHRD, Gov. of India for financial support.

  16. Elastic, Electronic, Optical and Thermal Properties of Na2Po: An Ab Initio Study

    NASA Astrophysics Data System (ADS)

    Baki, N.; Eithiraj, R. D.; Khachai, H.; Khenata, R.; Murtaza, G.; Bouhemadou, A.; Seddik, T.; Bin-Omran, S.

    2016-01-01

    The structural, elastic, electronic, optical and thermodynamic properties of the sodium polonide Na2Po compound have been studied through the full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) and tight-binding linear muffin-tin orbital (TB-LMTO) methods. The exchange-correlation potential was treated within the local density approximation for the TB-LMTO calculations and within the generalized gradient approximation for the FP-LAPW + lo calculations. In addition, Tran and Blaha-modified Becke-Johnson (TB-mBJ) potential and Engel-Vosko generalized gradient approximation were used for the electronic and optical properties. Ground state properties such as the equilibrium lattice constant, bulk modulus and its pressure derivative were calculated and compared with available data. The single-crystal and polycrystalline elastic constants of the considered compound were calculated via the total energy versus strain in the framework of the FP-LAPW + lo approach. The calculated electronic structure reveals that Na2Po is a direct band gap semiconductor. The frequency-dependent dielectric function, refractive index, extinction coefficient, reflectivity coefficient and electron energy loss function spectra are calculated for a wide energy range. The variations of the lattice constant, bulk modulus, heat capacity, volume expansion coefficient and Debye temperature with temperature and pressure were calculated successfully using the FP-LAPW + lo method in combination with the quasi-harmonic Debye model.

  17. Electron attachment in ice-HCl clusters: an ab initio study.

    PubMed

    Li, Xifeng; Sanche, Léon; Rauk, Arvi; Armstrong, David

    2005-05-26

    Experimental work has shown that small amounts of HCl strongly enhance electron capture in ice films. The purpose of the present study was to investigate the effect of adsorbed HCl on the interaction of electrons with small clusters of water. Studies were made with clusters of 6 and 12 water molecules with various geometries both with and without one HCl attached. A number of distinct HCl coordination motifs were examined. All of the neutral structures with HCl exhibited zero thresholds for electron attachment and formed dipole bound anionic states (DBS). The relaxation processes for these "initial DBS" depended on the number of H(2)O (n) and on the number and type of H-bonds to the HCl (x). The initial DBS of systems with only O-H...Cl H-binding underwent dissociative electron attachment (DEA), forming H atoms. Relaxation for systems with ClH...OH(2) bonds was more complex. For the two layer n = 12 systems with x = 2 or 3 the HCl proton moved to the nearest oxygen to form H(3)O(+). Then rearrangement of the proton network occurred, and the Cl(-) became solvated by three HO-H...Cl(-) bonds. The presence of Cl(-) and H(3)O(+) increases the dipole moment and the electron binding energy (EBE) of the network. Further stabilization is achieved by decay into deeper DBS electron traps and/or by reaction of the excess electron with H(3)O(+) to form H(*) atoms. The HCl(H(2)O)(6) clusters with a single Cl-H...OH(2) bond behaved differently. They increased their stability by becoming more linear. This raised the dipole moment and the EBE therefore increased, reducing the total energy. None of these species showed any signs of increasing the number of H-bonds to Cl. The implication of these observations for the interpretation of the results of the experiments with 0.2 monolayer of HCl on 5 monolayer of H(2)O at 20 K, and on the possible role of cosmic ray-induced ionization in polar stratospheric clouds in ozone depletion is discussed.

  18. Electronic structure of Sc C[sub 60]. An ab initio theoretical study

    SciTech Connect

    Guo, T.; Odom, G.K.; Scuseria, G.E. )

    1994-08-11

    We have studied the electronic structure of Sc C[sub 60] at the self-consistent-field Hartree-Fock (SCF-HF) level of theory employing a double-zeta (DZ) basis set. Binding energies have also been calculated employing a hybrid of HF and density functional theory (herein denoted as HF-BLYP). Several electronic states in C[sub 50] and C[sub 30] symmetry were considered. A double-minimum configuration is found for the open-shell [sup 4]A[sub 2] electronic ground state in C[sub 50] symmetry. The lowest energy minimum has Sc located 1.175 [angstrom] away from the center of the cage, approaching a C[sub 60] pentagon along a C[sub 5] axis. Bonding between the Sc atom and the cage occurs by donation of the 4s electrons to the lowest unoccupied orbital of C[sub 60] and by 3d electron interaction with the antibonding orbital associated with the five double bonds radiating from the pentagon closest to Sc ([approximately] 2.5 [angstrom]). The other local minimum has Sc located at the center of the cage and is predicted to be 1.2 eV higher in energy at the highest level of theory employed in this work (DZ/HF-BLYP). The energy barrier for moving Sc from the center of the cage to the lowest energy position is predicted to be 0.1 eV at the same level of theory. 33 refs., 2 figs., 2 tabs.

  19. Integrated testing of the Thales LPT9510 pulse tube cooler and the iris LCCE electronics

    SciTech Connect

    Johnson, Dean L.; Rodriguez, Jose I.; Carroll, Brian A.; Bustamante, John G.; Kirkconnell, Carl S.; Luong, Thomas T.; Murphy, J. B.; Haley, Michael F.

    2014-01-29

    The Jet Propulsion Laboratory (JPL) has identified the Thales LPT9510 pulse tube cryocooler as a candidate low cost cryocooler to provide active cooling on future cost-capped scientific missions. The commercially available cooler can provide refrigeration in excess of 2 W at 100K for 60W of power. JPL purchased the LPT9510 cooler for thermal and dynamic performance characterization, and has initiated the flight qualification of the existing cooler design to satisfy near-term JPL needs for this cooler. The LPT9510 has been thermally tested over the heat reject temperature range of 0C to +40C during characterization testing. The cooler was placed on a force dynamometer to measure the selfgenerated vibration of the cooler. Iris Technology has provided JPL with a brass board version of the Low Cost Cryocooler Electronics (LCCE) to drive the Thales cooler during characterization testing. The LCCE provides precision closed-loop temperature control and embodies extensive protection circuitry for handling and operational robustness; other features such as exported vibration mitigation and low frequency input current filtering are envisioned as options that future flight versions may or may not include based upon the mission requirements. JPL has also chosen to partner with Iris Technology for the development of electronics suitable for future flight applications. Iris Technology is building a set of radiation-hard, flight-design electronics to deliver to the Air Force Research Laboratory (AFRL). Test results of the thermal, dynamic and EMC testing of the integrated Thales LPT9510 cooler and Iris LCCE electronics is presented here.

  20. 100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos

    PubMed Central

    2016-01-01

    Background The video-sharing website, YouTube, has become an important avenue for product marketing, including tobacco products. It may also serve as an important medium for promoting electronic cigarettes, which have rapidly increased in popularity and are heavily marketed online. While a few studies have examined a limited subset of tobacco-related videos on YouTube, none has explored e-cigarette videos’ overall presence on the platform. Objective To quantify e-cigarette-related videos on YouTube, assess their content, and characterize levels of engagement with those videos. Understanding promotion and discussion of e-cigarettes on YouTube may help clarify the platform’s impact on consumer attitudes and behaviors and inform regulations. Methods Using an automated crawling procedure and keyword rules, e-cigarette-related videos posted on YouTube and their associated metadata were collected between July 1, 2012, and June 30, 2013. Metadata were analyzed to describe posting and viewing time trends, number of views, comments, and ratings. Metadata were content coded for mentions of health, safety, smoking cessation, promotional offers, Web addresses, product types, top-selling brands, or names of celebrity endorsers. Results As of June 30, 2013, approximately 28,000 videos related to e-cigarettes were captured. Videos were posted by approximately 10,000 unique YouTube accounts, viewed more than 100 million times, rated over 380,000 times, and commented on more than 280,000 times. More than 2200 new videos were being uploaded every month by June 2013. The top 1% of most-viewed videos accounted for 44% of total views. Text fields for the majority of videos mentioned websites (70.11%); many referenced health (13.63%), safety (10.12%), smoking cessation (9.22%), or top e-cigarette brands (33.39%). The number of e-cigarette-related YouTube videos was projected to exceed 65,000 by the end of 2014, with approximately 190 million views. Conclusions YouTube is a major

  1. Ab initio investigation of the structural and electronic properties of amorphous HgTe.

    PubMed

    Zhao, Huxian; Chen, Xiaoshuang; Lu, Jianping; Shu, Haibo; Lu, Wei

    2014-01-29

    We present the structure and electronic properties of amorphous mercury telluride obtained from first-principle calculations. The initial configuration of amorphous mercury telluride is created by computation alchemy. According to different exchange–correlation functions in our calculations, we establish two 256-atom models. The topology of both models is analyzed in terms of radial and bond angle distributions. It is found that both the Te and the Hg atoms tend to be fourfold, but with a wrong bond rate of about 10%. The fraction of threefold and fivefold atoms also shows that there are a significant number of dangling and floating bonds in our models. The electronic properties are also obtained. It is indicated that there is a bandgap in amorphous HgTe, in contrast to the zero bandgap for crystalline HgTe. The structures of the band tail and defect states are also discussed. PMID:24592480

  2. Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties

    NASA Astrophysics Data System (ADS)

    Dacal, Luis C. O.; Cantarero, A.

    2014-03-01

    Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the \\Gamma -point of the Brillouin zone ({{E}_{0}} gap) has been recently measured, {{E}_{0}}=0.46 eV at low temperature. The electronic gap at the A-point of the Brillouin zone (equivalent to the L-point in the zinc-blende structure, {{E}_{1}}) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke-Johnson exchange-correlation potential. Both the {{E}_{0}} and {{E}_{1}} gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given.

  3. Ab initio studies of electronic and structural transitions in low-Z liquids under extreme conditions

    NASA Astrophysics Data System (ADS)

    Bonev, Stanimir

    2007-06-01

    The liquids of group I elements (H, Li, Na, and K) are studied using first principles theory. It will be shown that they undergo electronic and structural transitions analogous to that observed in their solids, but commencing at much lower pressure in the presence of disorder. These changes result in exotic melting behavior and in molten phases with unusual properties. The theoretical predictions will be compared with experimental data and ways for further experimental verification of the theoretical results will be suggested.

  4. Ab-initio study of electronic structure and elastic properties of ZrC

    NASA Astrophysics Data System (ADS)

    Mund, H. S.; Ahuja, B. L.

    2016-05-01

    The electronic and elastic properties of ZrC have been investigated using the linear combination of atomic orbitals method within the framework of density functional theory. Different exchange-correlation functionals are taken into account within generalized gradient approximation. We have computed energy bands, density of states, elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the rock salt structure type ZrC.

  5. Stability of carbon nanotubes under electron irradiation: Role of tube diameter and chirality

    SciTech Connect

    Krasheninnikov, A.V.; Banhart, F.; Li, J.X.; Foster, A.S.; Nieminen, R.M.

    2005-09-15

    As recent experiments demonstrate, the inner shells of multiwalled carbon nanotubes are more sensitive to electron irradiation than the outer shells. To understand the origin of such counterintuitive behavior, we employ a density-functional-theory based tight-binding method and calculate the displacement threshold energies for carbon atoms in single-walled nanotubes with different diameters and chiralities. We show that the displacement energy and the defect production rate strongly depend on the diameter of the nanotube and its chirality, with the displacement energy being lower, but saturating towards the value for graphite when the tube diameter increases. This implies that the threshold electron energies to produce damage in nanotubes with diameters smaller than 1 nm are less than the commonly accepted value for graphitic nanoparticles. We also calculate the displacement energies for carbon atoms near defects and show that if a single vacancy is formed, it will likely be transformed to a double vacancy, as the nanotube atomic network with double vacancies has no energetically unfavorable undercoordinated atoms.

  6. Ab-initio Calculations of Electronic Properties of Calcium Fluoride (CaF2)

    NASA Astrophysics Data System (ADS)

    Bohara, Bir; Franklin, Lashounda; Malozovsky, Yuriy; Bagayoko, Diola

    We have performed first principle, local density approximation (LDA) calculations of electronic and related properties of cubic calcium fluorite (CaF2) . Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss the electronic energy bands, including the large band gap, total and partial density of states, electron and hole effective masses, and the bulk modulus. Our calculated, indirect (X- Γ) band gap is 12.98 eV; it is 1 eV above an experimental value of 11.8 eV. The calculated bulk modulus (82.89 GPA) is excellent agreement with the experimental result of 82.0 +/-0.7. Our predicted equilibrium lattice constant is 5.42Å. Acknowledgments: This work is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR], and NSF HRD-1002541, the US Department of Energy, National, Nuclear Security Administration (NNSA) (Award No. DE-NA-0002630), LaSPACE, and LONI-SUBR.

  7. An ab initio study of the low-lying electronic states of S3

    NASA Astrophysics Data System (ADS)

    Peterson, Kirk A.; Lyons, James R.; Francisco, Joseph S.

    2006-08-01

    Accurate calculations of the low-lying singlet and triplet electronic states of thiozone, S3, have been carried out using large multireference configuration interaction wave functions. Cuts of the full potential energy surfaces along the stretching and bending coordinates have been presented, together with the vertical excitation spectra. The strong experimentally observed absorption around 395nm is assigned to the 1B21 state, which correlates to ground state products. Absorption at wavelengths shorter than 260nm is predicted to lead to singlet excited state products, S2 (aΔg1)+S(D1). The spectroscopic properties of the XΣg -3, aΔg1, and bΣg +1 electronic states of the S2 radical have also been accurately characterized in this work. The investigations of the low-lying electronic states were accompanied by accurate ground state coupled cluster calculations of the thermochemistry of both S2 and S3 using large correlation consistent basis sets with corrections for core-valence correlation, scalar relativity, and atomic spin-orbit effects. Resulting values for D0(S2+S) and ∑D0 for S3 are predicted to be 61.3 and 162.7kcal/mol, respectively, with conservative uncertainties of ±1kcal/mol. Analogous calculations predict the C2v-D3h (open-cyclic) isomerization energy of S3 to be 4.4±0.5kcal/mol.

  8. Structural, electronic and magnetic properties of carbon doped boron nitride nanowire: Ab initio study

    NASA Astrophysics Data System (ADS)

    Jalilian, Jaafar; Kanjouri, Faramarz

    2016-11-01

    Using spin-polarized density functional theory calculations, we demonstrated that carbon doped boron nitride nanowire (C-doped BNNW) has diverse electronic and magnetic properties depending on position of carbon atoms and their percentages. Our results show that only when one carbon atom is situated on the edge of the nanowire, C-doped BNNW is transformed into half-metal. The calculated electronic structure of the C-doped BNNW suggests that doping carbon can induce localized edge states around the Fermi level, and the interaction among localized edge states leads to semiconductor to half-metal transition. Overall, the bond reconstruction causes of appearance of different electronic behavior such as semiconducting, half-metallicity, nonmagnetic metallic, and ferromagnetic metallic characters. The formation energy of the system shows that when a C atom is doped on surface boron site, system is more stable than the other positions of carbon impurity. Our calculations show that C-doped BNNW may offer unique opportunities for developing nanoscale spintronic materials.

  9. Ab initio characterization of electron transfer coupling in photoinduced systems: generalized Mulliken-Hush with configuration-interaction singles.

    PubMed

    Chen, Hung-Cheng; Hsu, Chao-Ping

    2005-12-29

    To calculate electronic couplings for photoinduced electron transfer (ET) reactions, we propose and test the use of ab initio quantum chemistry calculation for excited states with the generalized Mulliken-Hush (GMH) method. Configuration-interaction singles (CIS) is proposed to model the locally excited (LE) and charge-transfer (CT) states. When the CT state couples with other high lying LE states, affecting coupling values, the image charge approximation (ICA), as a simple solvent model, can lower the energy of the CT state and decouple the undesired high-lying local excitations. We found that coupling strength is weakly dependent on many details of the solvent model, indicating the validity of the Condon approximation. Therefore, a trustworthy value can be obtained via this CIS-GMH scheme, with ICA used as a tool to improve and monitor the quality of the results. Systems we tested included a series of rigid, sigma-linked donor-bridge-acceptor compounds where "through-bond" coupling has been previously investigated, and a pair of molecules where "through-space" coupling was experimentally demonstrated. The calculated results agree well with experimentally inferred values in the coupling magnitudes (for both systems studied) and in the exponential distance dependence (for the through-bond series). Our results indicate that this new scheme can properly account for ET coupling arising from both through-bond and through-space mechanisms.

  10. Ab initio Study of the Structural, Tautomeric, Pairing and Electronic Properties of Seleno-Derivatives of Thymine

    SciTech Connect

    Vazquez-Mayagoitia, Alvaro; Fuentes-Cabrera, Miguel A; Sumpter, Bobby G; Luque, Javier; Huertas, Oscar; Orozco, Modesto; Felice, Rosa; Brancolini, Giorgia; Migliore, Agostino

    2009-01-01

    The structural, tautomeric, hydrogen-bonding, stacking and electronic properties of a seleno-derivative of thymine (T), denoted here as 4SeT and created by replacing O4 in T with Se, are investigated by means of ab initio computational techniques. The structural properties of T and 4SeT are very similar and the geometrical differences are mainly limited to the adjacent environment of the C-Se bond. The canonical keto form is the most stable tautomer, in gas phase and in aqueous solution, for both T and 4SeT. It is argued that the competition between two opposite trends, i.e. a decrease in the base-pairing ability and an increase of the stacking interaction upon incorporation of 4SeT into a duplex, likely explains the similar experimental melting points of a seleno-derivative duplex (Se-DNA) and its native counterpart. Interestingly, the underlying electronic structure shows that replacement of O4 with Se promotes a reduction in the HOMO-LUMO gap and an increase in inter-plane coupling, which suggests that Se-DNA could be potentially useful for nanodevice applications. This finding is further supported by the fact that transfer integrals between 4SeT---A stacked base pairs are larger than those determined for similarly stacked natural T---A pairs.

  11. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

    DOE PAGES

    Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; Martínez, Todd J.; Gordon, Mark S.

    2014-10-20

    This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less

  12. Dopants Control Electron-Hole Recombination at Perovskite-TiO₂ Interfaces: Ab Initio Time-Domain Study.

    PubMed

    Long, Run; Prezhdo, Oleg V

    2015-11-24

    TiO2 sensitized with organohalide perovskites gives rise to solar-to-electricity conversion efficiencies reaching close to 20%. Nonradiative electron-hole recombination across the perovskite/TiO2 interface constitutes a major pathway of energy losses, limiting quantum yield of the photoinduced charge. In order to establish the fundamental mechanisms of the energy losses and to propose practical means for controlling the interfacial electron-hole recombination, we applied ab initio nonadiabatic (NA) molecular dynamics to pristine and doped CH3NH3PbI3(100)/TiO2 anatase(001) interfaces. We show that doping by substitution of iodide with chlorine or bromine reduces charge recombination, while replacing lead with tin enhances the recombination. Generally, lighter and faster atoms increase the NA coupling. Since the dopants are lighter than the atoms they replace, one expects a priori that all three dopants should accelerate the recombination. We rationalize the unexpected behavior of chlorine and bromine by three effects. First, the Pb-Cl and Pb-Br bonds are shorter than the Pb-I bond. As a result, Cl and Br atoms are farther away from the TiO2 surface, decreasing the donor-acceptor coupling. In contrast, some iodines form chemical bonds with Ti atoms, increasing the coupling. Second, chlorine and bromine reduce the NA electron-vibrational coupling, because they contribute little to the electron and hole wave functions. Tin increases the coupling, since it is lighter than lead and contributes to the hole wave function. Third, higher frequency modes introduced by chlorine and bromine shorten quantum coherence, thereby decreasing the transition rate. The recombination occurs due to coupling of the electronic subsystem to low-frequency perovskite and TiO2 modes. The simulation shows excellent agreement with the available experimental data and advances our understanding of electronic and vibrational dynamics in perovskite solar cells. The study provides design principles

  13. Extensive ab initio study of the electronic states of BSe radical including spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Liu, Siyuan; Zhai, Hongsheng; Liu, Yufang

    2016-06-01

    The internally contracted multi-reference configuration interaction method (MRCI) with Davidson modification and the Douglas-Kroll scalar relativistic correction has been used to calculate the BSe molecule at the level of aug-cc-pV5Z basis set. The calculated electronic states, including 9 doublet and 6 quartet Λ-S states, are correlated to the dissociation limit of B(2Pu) + Se(3Pg) and B(2Pu) + Se(1Dg). The Spin-orbit coupling (SOC) interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian operator, which causes the entire 15 Λ-S states to split into 32 Ω states. This is the first time that the spin-orbit coupling calculation has been carried out on BSe. The potential energy curves of the Λ-S and Ω electronic states are depicted with the aid of the avoided crossing rule between electronic states of the same symmetry. The spectroscopic constants of the bound Λ-S and Ω states were determined, which are in good agreement with the experimental data. The transition dipole moments (TDMs) and the Franck-Condon factors (FCs) of the transitions from the low-lying bound Ω states A2Π(I)3/2, B2Π(I)1/2 and C2Δ(I)3/2 to the ground state X2Σ+1/2 have also been presented. Based on the previous calculations, the radiative lifetimes of the A2Π(I)3/2, B2Π(I)1/2 and C2Δ(I)3/2 were evaluated.

  14. Ab initio study of the structural, electronic and optical properties of ZnTe compound

    SciTech Connect

    Bahloul, B.; Deghfel, B.; Amirouche, L.; Bounab, S.; Bentabet, A.; Bouhadda, Y.; Fenineche, N.

    2015-03-30

    Structural, electronic and optical properties of ZnTe compound were calculated using Density Functional Theory (DFT) based on the pseudopotentials and planewaves (PP-PW) method as implemented in the ABINIT computer code, where the exchange–correlation functional is approximated using the local density approximation (LDA) and the generalized gradient approximation (GGA). The obtained results from either LDA or GGa calculation for lattice parameter, energy band gap and optical parameters, such as the fundamental absorption edge, the peaks observed in the imaginary part of the dielectric function, the macroscopic dielectric constants and the optical dielectric constant, are compared with the available theoretical results and experimental data.

  15. Ab initio electronic structure study of a model water splitting dimer complex.

    PubMed

    Fernando, Amendra; Aikens, Christine M

    2015-12-28

    A model manganese dimer electrocatalyst bridged by μ-OH ligands is used to investigate changes in spin states that may occur during water oxidation. We have employed restricted open-shell Hartree-Fock (ROHF), second-order Møller-Plesset perturbation theory (MP2), complete active space self-consistent field (CASSCF), and multireference second-order Møller-Plesset perturbation theory (MRMP2) calculations to investigate this system. Multiconfigurational methods like CASSCF and MRMP2 are appropriate methods to study these systems with antiferromagnetically-coupled electrons. Orbital occupations and distributions have been closely analyzed to understand the electronic details and contributions to the water splitting from manganese and oxygen atoms. The presence of Mn(IV)O˙ radical moieties has been observed in this catalytic pathway. Multiple nearly degenerate excited states were found close to the ground state in all structures. This suggests competing potential energy landscapes near the ground state may influence the reactivity of manganese complexes such as the dimers studied in this work.

  16. The Front-End Electronics of the straw tube tracker for the LHCb experiment

    NASA Astrophysics Data System (ADS)

    Pellegrino, Antonio

    2010-11-01

    The LHCb experiment is a single-arm spectrometer, designed to study CP violation in B-decays at the Large Hadron Collider (LHC). It is crucial to accurately and efficiently track the charged decay products, in the high-density particle environment of the LHC. For this, the Outer Tracker has been constructed, consisting of ˜55,000 straw tubes, distributed over a sensitive area of 12 double layers of 6×5 m 2 each. The detector is foreseen to operate up to 100 kHz/cm per straw in the region closest to the beam. The task of the Front-End Electronics is to provide the precise (0.5 ns) drift-time measurement, at an average occupancy of 5% and at a 1 MHz trigger rate. The tracking procedure requires high-efficiency (low thresholds), while at the same time putting stringent limits on the noise level. The modular detector structure reflects on the FE electronics: 128 channels are read out by one FE "Box". The mass production and installation of 450 FE-Boxes is completed. Quality checks have been performed in several stages, at the level of individual boards and at the global level with dedicated test systems mimicking the real detector and capable of simulating all the readout functionalities. At the time of the conference, all FE electronics has been commissioned in situ with test-pulses, cosmic rays and the with first beam events from LHC. No dead channels and very few noisy channels have been found. An upgrade is currently under study, aiming at digitizing and reading out events at each beam-crossing.

  17. Valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites.

    PubMed

    Guzzo, Matteo; Lani, Giovanna; Sottile, Francesco; Romaniello, Pina; Gatti, Matteo; Kas, Joshua J; Rehr, John J; Silly, Mathieu G; Sirotti, Fausto; Reining, Lucia

    2011-10-14

    The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a prototypical example, we compare experimental high energy photoemission spectra with GW calculations and analyze the origin of the GW failure. We then propose an approximation to the functional differential equation that determines the exact one-body Green's function, whose solution has an exponential form. This yields a calculated spectrum, including cross sections, secondary electrons, and an estimate for extrinsic and interference effects, in excellent agreement with experiment. Our result can be recast as a dynamical vertex correction beyond GW, giving hints for further developments. PMID:22107408

  18. Ab Initio Study of the Dielectric and Electronic Properties of Multilayer GaS Films.

    PubMed

    Li, Yan; Chen, Hui; Huang, Le; Li, Jingbo

    2015-03-19

    The dielectric properties of multilayer GaS films have been investigated using a Berry phase method and a density functional perturbation theory approach. A linear relationship has been observed between the number of GaS layers and slab polarizability, which can be easily converged at a small supercell size and has a weak correlation with different stacking orders. Moreover, the intercoupling effect of the stacking pattern and applied vertical field on the electronic properties of GaS bilayers has been discussed. The band gaps of different stacking orders show various downward trends with the increasing field, which is interpreted as giant Stark effect. Our study demonstrates that the slab polarizability as the substitution of conventional dielectric constant can act as an independent and reliable parameter to elucidate the dielectric properties of low-dimensional systems and that the applied electric field is an effective method to modulate the electric properties of nanostructures.

  19. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-01

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling's iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  20. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    SciTech Connect

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-28

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  1. Ab Initio Modeling of Fe(II) Adsorption and Interfacial Electron Transfer at Goethite (α-FeOOH) Surfaces

    SciTech Connect

    Alexandrov, Vitali Y.; Rosso, Kevin M.

    2015-01-01

    Goethite (α-FeOOH) surfaces represent one of the most ubiquitous redox-active interfaces in the environment, playing an important role in biogeochemical metal cycling and contaminant residence in the subsurface. Fe(II)-catalyzed recrystallization of goethite is a fundamental process in this context, but the proposed Fe(II)aq-Fe(III)goethite electron and iron atom exchange mechanism of recrystallization remains poorly understood at the atomic level. We examine the adsorption of aqueous Fe(II) and subsequent interfacial electron transfer (ET) between adsorbed Fe(II) and structural Fe(III) at the (110) and (021) goethite surfaces using density functional theory calculations including Hubbard U corrections (DFT+U) aided by ab initio molecular dynamics simulations. We investigate various surface sites for the adsorption of Fe2+(H2O)6 in different coordination environments. Calculated energies for adsorbed complexes at both surfaces favor monodentate complexes with reduced 4- and 5-fold coordination over higher-dentate structures and 6- fold coordination. The hydrolysis of H2O ligands is observed for some pre-ET adsorbed Fe(II) configurations. ET from the adsorbed Fe(II) into the goethite lattice is calculated to be energetically uphill always, but simultaneous proton transfer from H2O ligands of the adsorbed complexes to the surface oxygen species stabilizes post-ET states. We find that surface defects such as oxygen vacancies near the adsorption site also can stabilize post-ET states, enabling the Fe(II)aq-Fe(III)goethite interfacial electron transfer reaction implied from experiments to proceed.

  2. DFT-based ab initio study of structural and electronic properties of lithium fluorooxoborate LiB6O9F and experimentally observed second harmonic generation

    NASA Astrophysics Data System (ADS)

    Andriyevsky, B.; Doll, K.; Cakmak, G.; Jansen, M.; Niemer, A.; Betzler, K.

    2011-09-01

    An ab initio density functional theory-based study of the electronic band structure, the elastic, electric, elastoelectric, and linear and nonlinear optical properties of the new ion conductor LiB6O9F, has been performed. The computed band structure reveals a wide direct band gap. The coefficients of the second order nonlinear susceptibility χ(2) were found to be comparable to those of KH2PO4. Corresponding experimental investigations of second harmonic generation comply with the respective ab initio calculations.

  3. Ab-Initio Calculations of the Electronic Properties of Boron Nitride

    NASA Astrophysics Data System (ADS)

    Stewart, Anthony; Khamala, Bethuel; Hart, Daniel; Bagayoko, Diola

    2014-03-01

    The potential of Boron Nitride (BN) in nanotechnology is tremendous. BN in its bulk form has a wide band gap with excellent thermal and chemical stability. BN structures can be tailored using various techniques in order to obtain desired materials properties. The State-of-the-art Proton Exchange Membrane Fuel Cell (PEMFCs) technology exploits graphitized carbon as a support for platinum-type catalysts. However, some forms of carbon are susceptible to long-term durability issues such as corrosion which is a detriment to fuel cell performance and viability. Novel non-carbon supports such as BN may provide a pathway for addressing the durability and performance issues associated with carbon support materials. We present preliminary theoretical studies, using an linear combination of atomic orbital (LCAO) quantum chemistry package from Ames Laboratory, of the electronic properties of this potentially important material. Our calculated band gap of 6.48 eV for the cubic structure, obtained with an LDA potential and the BZW-EF method, is in agreement with experiment. LASIGMA/ NNSA_MSIP.

  4. Ab initio approach to structural, electronic, and ferroelectric properties of antimony sulphoiodide

    NASA Astrophysics Data System (ADS)

    Amoroso, Danila; Picozzi, Silvia

    2016-06-01

    By means of first-principles calculations for the SbSI semiconductor, we show that bare density functional theory fails to reproduce the experimentally observed ferroelectric phase, whereas a more advanced approach, based on hybrid functionals, correctly works. When comparing the paraelectric and ferroelectric phases, our results show polar displacements along the c direction of the Sb and S sublattices with respect to the iodine framework, leading to a predicted spontaneous polarization of P ≃20 μ C/cm2 , in good agreement with experiments. In the ferroelectric phase, the semiconducting behavior of SbSI is confirmed by relatively large values for the indirect and direct gaps (≃2.15 eV and 2.3 eV , respectively). An analysis of the electronic structure, in terms of density of states, charge density distribution, and anomalies in the Born effective charges, reveals (i) the clear presence of a Sb(III) lone pair and (ii) a large covalency in the SbSI bonding, based on the hybridization between Sb and S ions, in turn more ionically bonded to iodine anions. Finally, the interplay between ferroelectricity and spin-orbit coupling reveals a coexistence of Dresselhaus and Rashba relativistic effects and a spin texture that can be reversed by switching the polarization, of potential appeal in electrically controlled spintronics.

  5. Pressure induced structural phase transition and electronic properties of actinide monophospides: Ab-initio calculations

    NASA Astrophysics Data System (ADS)

    Makode, Chandrabhan; Sanyal, Sankar P.

    2011-09-01

    We have investigated the structural and electronic properties of monophospides of thorium, uranium and neptunium. The total energy as a function of volume is obtained by means of the self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). From the present study with the help of total energy calculations it is found that ThP, UP and NpP are stable in NaCl-type structure at ambient pressure. The structural stability of ThP, UP and NpP changes under the application of pressure. We predict a structural phase transition from NaCl-type (B 1-phase) structure to CsCl-type (B 2-phase) structure for these phospides in the pressure range of 37.0-24.0 GPa (ThP-NpP). We also calculate lattice parameter ( a0), bulk modulus ( B0), band structure and density of states. From energy band diagram it is observed that ThP, UP and NpP exhibit metallic behavior. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work.

  6. Kinetic Formulation of the Kohn-Sham Equations for ab initio Electronic Structure Calculations

    NASA Astrophysics Data System (ADS)

    Mendoza, M.; Succi, S.; Herrmann, H. J.

    2014-08-01

    We introduce a new connection between density functional theory and kinetic theory. In particular, we show that the Kohn-Sham equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. We derive a Boltzmann-like equation for a gas of quasiparticles, where the potential plays the role of an external source that generates and destroys particles, so as to drive the system towards its ground state. The ions are treated as classical particles by using either the Born-Oppenheimer dynamics or by imposing concurrent evolution with the electronic orbitals. In order to provide quantitative support to our approach, we implement a discrete (lattice) kinetic model and compute the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule. Moreover, we also compute the first vibrational mode of the hydrogen molecule, with both Born-Oppenheimer and concurrent dynamics. Excellent agreement with values in the literature is found in all cases.

  7. Kinetic formulation of the Kohn-Sham Equations for ab initio electronic structure calculations.

    PubMed

    Mendoza, M; Succi, S; Herrmann, H J

    2014-08-29

    We introduce a new connection between density functional theory and kinetic theory. In particular, we show that the Kohn-Sham equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. We derive a Boltzmann-like equation for a gas of quasiparticles, where the potential plays the role of an external source that generates and destroys particles, so as to drive the system towards its ground state. The ions are treated as classical particles by using either the Born-Oppenheimer dynamics or by imposing concurrent evolution with the electronic orbitals. In order to provide quantitative support to our approach, we implement a discrete (lattice) kinetic model and compute the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule. Moreover, we also compute the first vibrational mode of the hydrogen molecule, with both Born-Oppenheimer and concurrent dynamics. Excellent agreement with values in the literature is found in all cases.

  8. Assessment of Blasting Performance Using Electronic Vis-à-Vis Shock Tube Detonators in Strong Garnet Biotite Sillimanite Gneiss Formations

    NASA Astrophysics Data System (ADS)

    Sharma, Suresh Kumar; Rai, Piyush

    2016-04-01

    This paper presents a comparative investigation of the shock tube and electronic detonating systems practised in bench blasting. The blast trials were conducted on overburden rocks of Garnet Biotite Sillimanite Gneiss formations in one of the largest metalliferous mine of India. The study revealed that the choice of detonating system was crucial in deciding the fragment size and its distribution within the blasted muck-piles. The fragment size and its distribution affected the digging rate of excavators. Also, the shape of the blasted muck-pile was found to be related to the degree of fragmentation. From the present work, it may be inferred that in electronic detonation system, timely release of explosive energy resulted in better overall blasting performance. Hence, the precision in delay time must be considered in designing blast rounds in such overburden rock formations. State-of-art image analysis, GPS based muck-pile profile plotting techniques were rigorously used in the investigation. The study revealed that a mean fragment size (K50) value for shock tube detonated blasts (0.55-0.59 m) was higher than that of electronically detonated blasts (0.43-0.45 m). The digging rate of designated shovels (34 m3) with electronically detonated blasts was consistently more than 5000 t/h, which was almost 13 % higher in comparison to shock tube detonated blasts. Furthermore, favourable muck-pile shapes were witnessed in electronically detonated blasts from the observations made on the dozer performance.

  9. A Carbon Nano Tube electron impact ionisation source for low-power, compact spacecraft mass spectrometers

    NASA Astrophysics Data System (ADS)

    Sheridan, S.; Bardwell, M. W.; Morse, A. D.; Morgan, G. H.

    2012-04-01

    A novel ionisation source which uses commercially available Carbon Nano Tube devices is demonstrated as a replacement for a filament based ionisation source in an ion trap mass spectrometer. The carbon nanotube ion source electron emission was characterised and exhibited typical emission of 30 ± 1.7 μA with an applied voltage differential of 300 V between the carbon nanotube tips and the extraction grid. The ion source was tested for longevity and operated under a condition of continuous emission for a period of 44 h; there was an observed reduction in emission current of 26.5% during operation. Spectra were generated by installing the ion source into a Finnigan Mat ITD700 ion trap mass spectrometer; the spectra recorded showed all of the characteristic m/z peaks from m/z 69 to m/z 219. Perfluorotributylamine spectra were collected and averaged contiguously for a period of 48 h with no significant signal loss or peak mass allocation shift. The low power requirements and low mass of this novel ionisation source are considered be of great value to future space missions where mass spectrometric technology will be employed.

  10. Electron beam moiré fringes imaging by image converter tube with a magnetic lens

    NASA Astrophysics Data System (ADS)

    Liao, Yubo; Lei, Yunfei; Cai, Houzhi; Bai, Yanli; Liu, Jinyuan

    2016-06-01

    An image converter tube with a magnetic lens was used to obtain static images of moiré fringes formed by electron beam. These moiré fringes are formed due to the interference between the anode mesh and the photocathode containing slits of various spatial frequencies. Moiré fringes are observed at an accelerating voltage of 3.5 kV requiring the magnetic excitation condition of ˜550 ampere-turns. Not only the features of the fringes are analyzed but also the change of fringe spacing as a function of the rotation angle is investigated. The experimental results are found well in agreement with the theoretical analysis. By changing the rotation angle or adjusting the excitation condition of the magnetic lens, we were able to record parallel moiré and secondary moiré fringes too. The secondary moiré fringes can be observed in the rotation angle range of -39.5° to -50.6°. The theoretical analysis indicates that the secondary moiré is formed by the interference between the photocathode slits and the 2-D periodic structure of the anode mesh. Combining our proposed moiré method with the pulse-dilation technique may potentially open the door for future applications, in various fields including, but not limited to, ultrafast electrical pulse diagnostics.

  11. Electronic structure and anisotropic chemical bonding in TiNF from ab initio study

    SciTech Connect

    Matar, Samir F.

    2012-01-15

    Accounting for disorder in anatase titanium nitride fluoride TiNF is done through atoms re-distributions based on geometry optimizations using ultra soft pseudo potentials within density functional theory DFT. The fully geometry relaxed structures are found to keep the body centering of anatase (I4{sub 1}/amd No. 141). The new structural setups are identified with space groups I-4m2 No. 119 and Imm2 No. 44 which obey the 'group to subgroup' relationships with respect to anatase. In the ground state Imm2 structure identified from energy differences, TiNF is found semi-conducting with similar density of states features to anatase TiO{sub 2} and a chemical bonding differentiated between covalent like Ti-N versus ionic like Ti-F. Inter-anion N-F bonding is also identified. - Graphical Abstract: The geometry optimized ground state anatase derived TiNF structure with arrangement of open faceted TiN3F3 distorted octahedra. The insert shows the arrangement of octahedra in anatase TiO{sub 2}. Highlights: Black-Right-Pointing-Pointer Original approach of TiNF structure for addressing the electronic band structure. Black-Right-Pointing-Pointer Based on anatase, two different ordering scheme models with geometry optimization. Black-Right-Pointing-Pointer New structures obeying the group{yields}subgroup relationships with Imm2 ground state from energy. Black-Right-Pointing-Pointer In the ground state TiNF is found semi-conducting with similar density of states to anatase TiO{sub 2}. Black-Right-Pointing-Pointer Chemical bonding differentiated between covalent like Ti-N and ionic Ti-F.

  12. Diffusion of a test electron beam in a discrete spectrum of waves propagating along a traveling wave tube

    NASA Astrophysics Data System (ADS)

    Doveil, F.; Guyomarc'h, D.

    2003-12-01

    The velocity diffusion of particles in a field of randomly phased waves is experimentally investigated. An arbitrary waveform generator is used to launch a prescribed discrete spectrum of waves along the helix of a traveling wave tube. A cold test electron beam propagates along the axis of the tube and interacts with the waves without self-consistently perturbing their amplitudes. A trochoidal energy analyzer records the beam energy distribution at the output of the tube. The energy spread of the beam is measured as the position of the emitter probe is varied. A velocity diffusion coefficient can thus be measured. Two different situations are compared: one with a large overlap parameter between neighboring modes where standard quasilinear diffusion theory is valid; the other one with an intermediate overlap parameter where numerical simulations have shown that the diffusion coefficient exceeds the quasilinear value by a factor of about 2.3.

  13. Isomers of small Pbn clusters (n=2-15) : Geometric and electronic structures based on ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Rajesh, C.; Majumder, C.; Rajan, M. G. R.; Kulshreshtha, S. K.

    2005-12-01

    The geometric and electronic structure of the Pbn clusters (n=2-15) has been calculated to elucidate its structural evolution and compared with other group-IV elemental clusters. The search for several low-lying isomers was carried out using the ab initio molecular dynamics simulations under the framework of the density functional theory formalism. The results suggest that unlike Si, Ge, and Sn clusters, which favor less compact prolate shape in the small size range, Pb clusters favor compact spherical structures consisting of fivefold or sixfold symmetries. The difference in the growth motif can be attributed to their bulk crystal structure, which is diamond-like for Si, Ge, and Sn but fcc for Pb. The relative stability of Pbn clusters is analyzed based on the calculated binding energies and second difference in energy. The results suggest that n=4 , 7, 10, and 13 clusters are more stable than their respective neighbors, reflecting good agreement with experimental observation. Based on the fragmentation pattern it is seen that small clusters up to n=12 favor monomer evaporation, larger ones fragment into two stable daughter products. The experimental observation of large abundance for n=7 and lowest abundance of n=14 have been demonstrated from their fragmentation pattern. Finally a good agreement of our theoretical results with that of the experimental findings reported earlier implies accurate predictions of the ground state geometries of these clusters.

  14. Nonlocal Pseudopotentials and Long-Range Interactions in Ab Initio Finite-Element Electronic-Structure Calculations

    NASA Astrophysics Data System (ADS)

    Pask, J. E.; Sterne, P. A.

    2004-03-01

    The finite-element (FE) method is a general approach for the solution of partial differential equations. Like the planewave (PW) method, the FE method is a systematically improvable expansion approach. Unlike the PW method, however, its basis functions are strictly local in real space, which allows for variable resolution in real space and facilitates massively parallel implementation. We discuss the application of the FE method to ab initio electronic-structure calculations.(J.E. Pask, B.M. Klein, C.Y. Fong, and P.A. Sterne, Phys. Rev. B 59), 12352 (1999). In particular, we discuss the use of nonlocal pseudopotentials in bulk calculations, and the handling of long-range interactions in the construction of the Kohn-Sham effective potential and total energy. We show that the total energy converges variationally, and at the optimal theoretical rate consistent with the cubic completeness of the basis. This work was performed under the auspices of the U.S. Department of Energy by University of California, Lawrence Livermore National Laboratory under Contract W-7405-Eng-48.

  15. Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

    NASA Technical Reports Server (NTRS)

    Stallcop, James R.; Partridge, Harry; Levin, Eugene

    1996-01-01

    Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

  16. 42214 layered Fe-based superconductors: An ab initio study of their structural, magnetic, and electronic properties

    NASA Astrophysics Data System (ADS)

    Bucci, F.; Sanna, A.; Continenza, A.; Katrych, S.; Karpinski, J.; Gross, E. K. U.; Profeta, G.

    2016-01-01

    As a follow-up to the discovery of a new family of Fe-based superconductors, namely, the RE4Fe2As2Te1 -xO4 (42214) (RE = Pr, Sm, and Gd), we present a detailed ab initio study of these compounds highlighting the role of rare-earth (RE) atoms, external pressure, and Te content on their physical properties. Modifications of the structural, magnetic, and electronic properties of the pure (e.g., x =0.0 ) 42214 compounds and their possible correlations with the observed superconducting properties are calculated and discussed. The careful analysis of the results obtained shows that (i) changing the RE atoms allows one to tune the internal pressure acting on the As height with respect to the Fe planes; (ii) similarly to other Fe pnictides, the 42214 pure compounds show an antiferromagnetic-stripe magnetic ground state phase joined by an orthorhombic distortion (not experimentally found yet); (iii) smaller RE atoms increase the magnetic instability of the compounds possibly favoring the onset of the superconducting state; (iv) external pressure induces the vanishing of the magnetic order with a transition to the tetragonal phase and can be a possible experimental route towards higher superconducting critical temperature (Tc) ; and (v) Te vacancies act on the structural parameters, changing the As height and affecting the stability of the magnetic phase.

  17. Dynamic adaption of metabolic pathways during germination and growth of lily pollen tubes after inhibition of the electron transport chain.

    PubMed

    Obermeyer, Gerhard; Fragner, Lena; Lang, Veronika; Weckwerth, Wolfram

    2013-08-01

    Investigation of the metabolome and the transcriptome of pollen of lily (Lilium longiflorum) gave a comprehensive overview of metabolic pathways active during pollen germination and tube growth. More than 100 different metabolites were determined simultaneously by gas chromatography coupled to mass spectrometry, and expressed genes of selected metabolic pathways were identified by next-generation sequencing of lily pollen transcripts. The time-dependent changes in metabolite abundances, as well as the changes after inhibition of the mitochondrial electron transport chain, revealed a fast and dynamic adaption of the metabolic pathways in the range of minutes. The metabolic state prior to pollen germination differed clearly from the metabolic state during pollen tube growth, as indicated by principal component analysis of all detected metabolites and by detailed observation of individual metabolites. For instance, the amount of sucrose increased during the first 60 minutes of pollen culture but decreased during tube growth, while glucose and fructose showed the opposite behavior. Glycolysis, tricarbonic acid cycle, glyoxylate cycle, starch, and fatty acid degradation were activated, providing energy during pollen germination and tube growth. Inhibition of the mitochondrial electron transport chain by antimycin A resulted in an immediate production of ethanol and a fast rearrangement of metabolic pathways, which correlated with changes in the amounts of the majority of identified metabolites, e.g. a rapid increase in γ-aminobutyric acid indicated the activation of a γ-aminobutyric acid shunt in the tricarbonic acid cycle, while ethanol fermentation compensated the reduced ATP production after inhibition of the oxidative phosphorylation.

  18. Electronic structure and metallization of cubic GdH3 under pressure: Ab initio many-body GW calculations

    NASA Astrophysics Data System (ADS)

    Kong, Bo; Zhang, Yachao

    2016-07-01

    The electronic structures of the cubic GdH3 are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn-Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW0 and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G0W0 calculations in the 4f-core case is the closest to the real result. By G0W0 calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH3 occurs around 40 GPa, which might be a satisfied prediction.

  19. The WX-32193, a new 70 mm SEC image tube for astronomical application. [Secondary Electron Conduction

    NASA Technical Reports Server (NTRS)

    Pietrzyk, J. P.

    1978-01-01

    The new SEC image camera tube is designed for astronomical application. Its large target allows a wide viewing angle with excellent resolution and little distortion, as the tube is magnetically focussed. The target is able to store information over several days and with proper cooling integration of weak light signals is possible over several hours. A sequential writing - reading slow scan mode is suggested for most effective application. The window is transmissive far into the vacuum UV-spectrum. Zooming with a fourfold magnification has been successfully demonstrated employing a magnetic lens in front of the image section. The tube construction is ruggedized to withstand the shock and vibration requirements of rocket launch.

  20. Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz

    NASA Astrophysics Data System (ADS)

    de Melo, Pedro Miguel M. C.; Marini, Andrea

    2016-04-01

    We present a full ab initio description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach, the quantized nature of the electromagnetic field as well as of the nuclear oscillations is fully taken into account. The result is a set of integrodifferential equations, written on the Keldysh contour, for the Green's functions of electrons, phonons, and photons where the different kinds of interactions are merged together. We then concentrate on the electronic dynamics in order to reduce the problem to a computationally feasible approach. By using the generalized Baym-Kadanoff ansatz and the completed collision approximation, we introduce a series of efficient but controllable approximations. In this way, we reduce all equations to a set of decoupled equations for the density matrix that describe all kinds of static and dynamical correlations. The final result is a coherent, general, and inclusive scheme to calculate several physical quantities: carrier dynamics, transient photoabsorption, and light emission, all of which include, at the same time, electron-electron, electron-phonon, and electron-photon interactions. We further discuss how all these observables can be easily calculated within the present scheme using a fully atomistic ab initio approach.

  1. Ab initio calculations of mechanical, thermodynamic and electronic structure properties of mullite, iota-alumina and boron carbide

    NASA Astrophysics Data System (ADS)

    Aryal, Sita Ram

    The alumino-silicate solid solution series (Al 4+2xSi2-2 xO10-x) is an important class of ceramics. Except for the end member (x=0), Al2 SiO5 the crystal structures of the other phases, called mullite, have partially occupied sites. Stoichiometric supercell models for the four mullite phases 3Al2O 3 · 2SiO2 · 2Al 2O3 · SiO2, 4 Al2O3· SiO 2, 9Al2O3 · SiO2, and iota-Al2 O3 (iota-alumina) are constructed starting from experimentally reported crystal structures. A large number of models were built for each phase and relaxed using the Vienna ab initio simulation package (VASP) program. The model with the lowest total energy for a given x was chosen as the representative structure for that phase. Electronic structure and mechanical properties of mullite phases were studied via first-principles calculations. Of the various phases of transition alumina, iota-Al 2O3 is the least well known. In addition structural details have not, until now, been available. It is the end member of the aluminosilicate solid solution series with x=1. Based on a high alumina content mullite phase, a structural model for iota- Al2O3 is constructed. The simulated x-ray diffraction (XRD) pattern of this model agrees well with a measured XRD pattern. The iota-Al2 O3 is a highly disordered ultra-low-density phase of alumina with a theoretical density of 2854kg/m3. Using this theoretically constructed model, elastic, thermodynamic, electronic, and spectroscopic properties of iota-Al2 O3 have been calculated and compared it with those of alpha- Al2O3 and gamma- Al2O3. Boron carbide (B4C) undergoes an amorphization under high velocity impacts. The mechanism of amorphization is not clear. Ab initio methods are used to carry out large-scale uniaxial compression simulations on two polytypes of stoichiometric boron carbide (B4C), B 11C-CBC, and B12- CCC where B11C or B12 is the 12-atom icosahedron and CBC or CCC is the three-atom chain. The simulations were performed on large supercells of 180 atoms

  2. Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation.

    PubMed

    Wu, Xiuxiu; Gao, Liang; Liu, Jinxiang; Yang, Hongfang; Wang, Shoushan; Bu, Yuxiang

    2015-10-28

    Studies on the structure, states, and reactivity of excess electrons (EEs) in biological media are of great significance. Although there is information about EE interaction with desolvated biological molecules, solution effects are hardly explored. In this work, we present an ab initio molecular dynamics simulation study on the interaction and reactivity of an EE with glycine in solution. Our simulations reveal two striking results. Firstly, a pre-solvated EE partially localizes on the negatively charged -COO(-) group of the zwitterionic glycine and the remaining part delocalizes over solvent water molecules, forming an anion-centered quasi-localized structure, due to relative alignment of the lowest unoccupied molecular orbital energy levels of potential sites for EE residence in the aqueous solution. Secondly, after a period of anion-centered localization of an EE, the zwitterionic glycine is induced to spontaneously fragment through the cleavage of the N-Cα bond, losing ammonia (deamination), and leaving a ˙CH2-COO(-) anion radical, in good agreement with experimental observations. Introduction of the same groups (-COO(-) or -NH3(+)) in the side chain (taking lysine and aspartic acid as examples) can affect EE localization, with the fragmentation of the backbone part of these amino acids dependent on the properties of the side chain groups. These findings provide insights into EE interaction mechanisms with the backbone parts of amino acids and low energy EE induced fragmentation of amino acids and even peptides and proteins.

  3. New method to remove the electronic noise for absolutely calibrating low gain photomultiplier tubes with a higher precision

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaodong; Hayward, Jason P.; Laubach, Mitchell A.

    2014-08-01

    A new method to remove the electronic noise in order to absolutely calibrate low gain photomultiplier tubes with a higher precision is proposed and validated with experiments using a digitizer-based data acquisition system. This method utilizes the fall time difference between the electronic noise (about 0.5 ns) and the real PMT signal (about 2.4 ns for Hamamatsu H10570 PMT assembly). Using this technique along with a convolution algorithm, the electronic noise and the real signals are separated very well, even including the very small signals heavily influenced by the electronic noise. One application that this method allows is for us to explore the energy relationship for gamma sensing in Cherenkov radiators while maintaining the fastest possible timing performance and high dynamic range.

  4. Moderate Humidity Delays Electron-Hole Recombination in Hybrid Organic-Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments.

    PubMed

    Long, Run; Fang, Weihai; Prezhdo, Oleg V

    2016-08-18

    Experiments show both positive and negative changes in performance of hybrid organic-inorganic perovskite solar cells upon exposure to moisture. Ab initio nonadiabatic molecular dynamics reveals the influence of humidity on nonradiative electron-hole recombination. In small amounts, water molecules perturb perovskite surface and localize photoexcited electron close to the surface. Importantly, deep electron traps are avoided. The electron-hole overlap decreases, and the excited state lifetime increases. In large amounts, water forms stable hydrogen-bonded networks, has a higher barrier to enter perovskite, and produces little impact on charge localization. At the same time, by contributing high frequency polar vibrations, water molecules increase nonadiabatic coupling and accelerate recombination. In general, short coherence between electron and hole benefits photovoltaic response of the perovskites. The calculated recombination time scales show excellent agreement with experiment. The time-domain atomistic simulations reveal the microscopic effects of humidity on perovskite excited-state lifetimes and rationalize the conflicting experimental observations. PMID:27485025

  5. Development of a dedicated front-end electronics for straw tube trackers in the bar PANDA experiment

    NASA Astrophysics Data System (ADS)

    Przyborowski, D.; Fiutowski, T.; Idzik, M.; Kajetanowicz, M.; Korcyl, G.; Salabura, P.; Smyrski, J.; Strzempek, P.; Swientek, K.; Terlecki, P.; Tokarz, J.

    2016-08-01

    The design and tests of front-end electronics for straw tube trackers in the bar PANDA experiment at FAIR are presented. The challenges for the front-end electronics, comprising operation at high counting rate up to 1 MHz per straw tube, are discussed and the proposed architecture comprising a switched gain charge sensitive preamplifier (CSP), a pole-zero cancellation circuit (PZC), a second order variable peaking time shaper, a trimming ion tail cancellation circuit, and a baseline holder (BLH), is described. The front-end provides an analogue output and a discriminator with LVDS differential driver for the Time-of-Arrival (ToA) and Time-over-Threshold (ToT) measurements. A prototype readout ASIC featuring four channels was fabricated in 0.35 μm CMOS technology consuming 15.5 mW (analog part) and 12 mW (LVDS) per channel. The results of measurements of peaking time (25-67 ns), gain, noise (ENC 800-2500 el. for various gains), time walk and jitter are presented as well as the first results obtained with prototype straw tubes connected.

  6. Development of a dedicated front-end electronics for straw tube trackers in the bar PANDA experiment

    NASA Astrophysics Data System (ADS)

    Przyborowski, D.; Fiutowski, T.; Idzik, M.; Kajetanowicz, M.; Korcyl, G.; Salabura, P.; Smyrski, J.; Strzempek, P.; Swientek, K.; Terlecki, P.; Tokarz, J.

    2016-08-01

    The design and tests of front-end electronics for straw tube trackers in the bar PANDA experiment at FAIR are presented. The challenges for the front-end electronics, comprising operation at high counting rate up to 1 MHz per straw tube, are discussed and the proposed architecture comprising a switched gain charge sensitive preamplifier (CSP), a pole-zero cancellation circuit (PZC), a second order variable peaking time shaper, a trimming ion tail cancellation circuit, and a baseline holder (BLH), is described. The front-end provides an analogue output and a discriminator with LVDS differential driver for the Time-of-Arrival (ToA) and Time-over-Threshold (ToT) measurements. A prototype readout ASIC featuring four channels was fabricated in 0.35 μm CMOS technology consuming 15.5 mW (analog part) and 12 mW (LVDS) per channel. The results of measurements of peaking time (25–67 ns), gain, noise (ENC 800–2500 el. for various gains), time walk and jitter are presented as well as the first results obtained with prototype straw tubes connected.

  7. Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low-Temperature Anion Photoelectron Spectroscopy and ab Initio Calculations

    SciTech Connect

    Wang, Xue B.; Woo, Hin-koon; Wang, Lai S.; Minofar, Babak; Jungwirth, Pavel

    2006-04-20

    The electronic structure and electron affinity of the acetyloxyl radical (CH3COO) were investigated by low-temperature anion photoelectron spectroscopy and ab initio calculations. Photoelectron spectra of the acetate anion (CH3COO-) were obtained at two photon energies (355 and 266 nm) and under three different temperatures (300, 70, and 20 K) using a new low temperature ion-trap photoelectron spectroscopy apparatus. In contrast to a featureless spectrum at 300 K, a well-resolved vibrational progression corresponding to the OCO bending mode was observed at low temperatures in the 355 nm spectrum, yielding an accurate electron affinity for the acetyloxyl radical as 3.250 + 0.010 eV. This experimental result is supported by ab initio calculations, which also indicate three low-lying electronic states observed in the 266 nm spectrum. The calculations suggest a 19° decrease of the OCO angle upon detaching an electron from acetate, consistent with the vibrational progression observed experimentally.

  8. An ab initio study of electronic structure and spectra of 8-bromoguanine: a comparative study with guanine.

    PubMed

    Mishra, S K; Mishra, P C

    2001-10-01

    Ground state geometries of the four tautomeric forms keto-N9H, keto-N7H, enol-N9H and enol-N7H of 8-bromoguanine (8BG) were optimized using the ab initio RHF procedure employing a mixed basis set consisting of the 6-311 + G* basis set for the nitrogen atom of the amino group and the bromine atom, and the 4-31G basis set for all other atoms. These calculations were followed by correlation correction of the total energy at the MP2 level using the same basis set. The different tautomeric forms of 8BG in the ground state were solvated using the isodensity surface polarized continuum model (IPCM) of the SCRF theory both at the RHF and MP2 levels. Excited states were generated employing configuration interaction among singly excited configurations (CIS) obtained using a limited window of filled and empty molecular orbitals. Formation of hydrogen-bonded complexes between 8BG and three water molecules in the ground and excited states was considered in order to account for solvent effects approximately. Excited state geometry was optimized in each case for the lowest singlet excited state which was found to be of pi-pi* type. Vibrational frequency analysis was performed in order to ensure that the stationary points located on the potential energy surfaces by geometry optimization were minima. It is found that 8BG would occur in the ground state dominantly in the keto-N7H form both at the aqueous solution-air interface and inside the bulk liquid. The observed absorption and fluorescence spectra of 8BG can be explained satisfactorily considering only the keto-N7H form of the molecule. The enol tautomers of 8BG do not appear to be important from the point of view of ground state properties or electronic spectra. The observed differences between the behaviors of guanine and 8BG can be easily explained on the basis of the results obtained.

  9. Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

    2011-01-01

    Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

  10. Structure enhancement methodology using theory and experiment: gas-phase molecular structures using a dynamic interaction between electron diffraction, molecular mechanics, and ab initio data.

    PubMed

    Kafka, Graeme R; Masters, Sarah L; Rankin, David W H

    2007-07-01

    A new method of incorporating ab initio theoretical data dynamically into the gas-phase electron diffraction (GED) refinement process has been developed to aid the structure determination of large, sterically crowded molecules. This process involves calculating a set of differences between parameters that define the positions of peripheral atoms (usually hydrogen), as determined using molecular mechanics (MM), and those which use ab initio methods. The peripheral-atom positions are then updated continually during the GED refinement process, using MM, and the returned positions are modified using this set of differences to account for the differences between ab initio and MM methods, before being scaled back to the average parameters used to define them, as refined from experimental data. This allows the molecule to adopt a completely asymmetric structure if required, without being constrained by the MM parametrization, whereas the calculations can be performed on a practical time scale. The molecular structures of tri-tert-butylphosphine oxide and tri-tert-butylphosphine imide have been re-examined using this new technique, which we call SEMTEX (Structure Enhancement Methodology using Theory and EXperiment).

  11. Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au(n) (n = 1-9) clusters: comparison with pure gold clusters.

    PubMed

    Zhao, Ya-Ru; Kuang, Xiao-Yu; Zheng, Bao-Bing; Wang, Su-Juan; Li, Yan-Fang

    2012-01-01

    Ab initio methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be(2)Au(n) (n = 1-9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be(2)Au(4) structure is the most stable structure for Be(2)Au(n) clusters. The HOMO-LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even-odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared.

  12. Ab initio molecular-orbital study on electron correlation effects in CuO sub 6 clusters relating to high- Tc superconductivity

    SciTech Connect

    Yamamoto, S. Faculty of Liberal Arts, Chukyo University, Kaizu-cho, Toyota 470-03 ); Yamaguchi, K. ); Nasu, K. )

    1990-07-01

    {ital Ab} {ital initio} molecular-orbital calculations for CuO{sub 6} clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-{ital T}{sub {ital c}} superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the {ital A}{sub {ital g}} state ({sigma} hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the {ital B} state (in-plane {pi} hole). Implications of these results are discussed in relation to the mechanisms of the high-{Tc} superconductivity.

  13. Optical properties of crystalline and amorphous silicon slabs with adsorbed metal clusters and with dopants: A combined ab-initio electronic structure and density matrix treatment

    NASA Astrophysics Data System (ADS)

    Kilin, Dimitri; Micha, David; Ramirez, Jessica

    2011-03-01

    The optical absorbance and surface photovoltage of slabs of Si with varying number of layers have been calculated starting from their atomic structure. Results have been obtained for nanostructured surfaces with adsorbed metal clusters and for group III and V dopants, from ab initio DFT with periodic boundary conditions for extended systems, and from time-dependent DFT for supercells. Density matrix equations of motion (EOM) have been parametrized in a basis set of Kohn-Sham orbitals, for both crystalline and amorphous Si slabs. Results for properties and from electronic charge distributions provide insight on slab confinement effects for electronically excited states and for particle-hole creation. In addition, the integrodifferential EOMs have been solved for an initial femtosecond pulse excitation to analyze the nature of electron transfer at the surfaces, relevant to photovoltaics. Work supported by the NSF and by the Dreyfus Foundation to DM.

  14. Scanning drift tube measurements of electron transport parameters in different gases: argon, synthetic air, methane and deuterium

    NASA Astrophysics Data System (ADS)

    Korolov, I.; Vass, M.; Donkó, Z.

    2016-10-01

    Measurements of transport coefficients of electrons in a scanning drift tube apparatus are reported for different gases: argon, synthetic air, methane and deuterium. The experimental system allows the spatio-temporal development of the electron swarms (‘swarm maps’) to be recorded and this information, when compared with the profiles predicted by theory, makes it possible to determine the ‘time-of-flight’ transport coefficients: the bulk drift velocity, the longitudinal diffusion coefficient and the effective ionization coefficient, in a well-defined way. From these data, the effective Townsend ionization coefficient is determined as well. The swarm maps provide, additionally, direct, unambiguous information about the hydrodynamic/non-hydrodynamic regimes of the swarms, aiding the selection of the proper regions applicable for the determination of the transport coefficients.

  15. Gated photocathode design for the P510 electron tube used in the National Ignition Facility (NIF) optical streak cameras

    NASA Astrophysics Data System (ADS)

    Datte, P.; James, G.; Celliers, P.; Kalantar, D.; Vergel de Dios, G.

    2015-08-01

    The optical streak cameras currently used at the National Ignition Facility (NIF) implement the P510 electron tube from Photonis1. The existing high voltage electronics provide DC bias voltages to the cathode, slot, and focusing electrodes. The sweep deflection plates are driven by a ramp voltage. This configuration has been very successful for the majority of measurements required at NIF. New experiments require that the photocathode be gated or blanked to reduce the effects of undesirable scattered light competing with low light level experimental data. The required ~2500V gate voltage is applied between the photocathode and the slot electrode in response to an external trigger to allow the electrons to flow. Otherwise the slot electrode is held approximately 100 Volts more negative than the potential of the photocathode, preventing electron flow. This article reviews the implementation and performance of the gating circuit that applies an electronic gate to the photocathode with a nominal 50ns rise and fall time, and a pulse width between 50ns and 2000ns.

  16. Cation diffusion and hybridization effects at the Mn-GaSe(0001) reacted interface: Ab initio calculations and soft x-ray electron spectroscopy studies

    NASA Astrophysics Data System (ADS)

    Dash, S.; Joshi, N.; Drera, G.; Ghosh, P.; Magnano, E.; Bondino, F.; Galinetto, P.; Mozzati, M. C.; Salvinelli, G.; Aguekian, V.; Sangaletti, L.

    2016-03-01

    The electronic properties of the Mn:GaSe interface, produced by evaporating Mn at room temperature on a ɛ -GaSe(0001) single-crystal surface, have been studied by soft x-ray spectroscopies, and the experimental results are discussed at the light of ab initio DFT+U calculations of a model Ga1 -xMnxSe (x =0.055 ) surface alloy. Consistently with these calculations that also predict a high magnetic moment for the Mn ions (4.73 -4.83 μB), XAS measurements at the Mn L edge indicate that Mn diffuses into the lattice as a Mn2 + cation with negligible crystal-field effects. Ab initio calculations also show that the most energetically favorable lattice sites for Mn diffusion are those where Mn substitutes Ga cations in the Ga layers of the topmost Se-Ga-Ga-Se sandwich. Mn s and p states are found to strongly hybridize with Se and Ga p states, while weaker hybridization is predicted for Mn d states with Se s and p orbitals. Furthermore, unlike other Mn-doped semiconductors, there is strong interaction between the Ga -s and Mn -dz2 states. The effects of hybridization of Mn 3 d electrons with neighboring atoms are still clearly detectable from the characteristic charge-transfer satellites observed in the photoemission spectra. The Mn 3 d spectral weight in the valence band is probed by resonant photoemission spectroscopy at the Mn L edge, which also allowed an estimation of the charge transfer (Δ =2.95 eV) and Mott-Hubbard (U =6.4 eV) energies on the basis of impurity-cluster configuration-interaction model of the photoemission process. The Mott-Hubbard correlation energy U is consistent with the Ueff on-site Coulomb repulsion parameter (5.84 eV) determined for the ab initio calculations.

  17. The effect of semicore electrons on the polarizability and band gaps in ab initio planewave-pseudopotential (PW-PP) GW calculations

    NASA Astrophysics Data System (ADS)

    Vigil-Fowler, Derek; Malone, Brad; Louie, Steven

    2014-03-01

    Understanding the effect of semicore electrons on ab initiioPW-PP GW calculations is currently of great interest due to the increasing importance of complex materials with active semicore electrons, e.g.,the transition metal dichalcogenides. While past research has found a significant effect due to the inclusion of semicore electrons, it did not fully explore the nature of the various deviations of traditional valence-only PW-PP GW calculations from calculations that include the semicore electrons. We study this issue in the simple system of the Si atom, where the effect is more easily isolated, and then extend our results to bulk Si, and other bulk systems. We present results showing the effect of semicore electrons on various contributions to the GW self energy, and discuss the nature of differences with the traditional PW-PP approach. We present methods to efficiently include the effect of semicore electrons in a hierarchy of computational cost and accuracy. This work was supported by NSF Grant No. DMR10-1006184 and U.S. DOE Contract No. DE-AC02-05CH11231. Computational resources have been provided by the NERSC and NICS. D.V-F. acknowledges funding from the DOD's NDSEG fellowship.

  18. Analysis of optimal trapping conditions for an electron bunch in an autophase traveling-wave tube

    NASA Astrophysics Data System (ADS)

    Bondarenko, B. N.; Kryzhanovskii, V. G.; Makarenko, I. B.

    The paper presents an investigation of an autophase TWT, with emphasis on the the parameters of the slow-wave structure, the electron beam, and the electrostatic field which assure maximum electron trapping in the potential well of the traveling wave. The study demonstrates the feasibility of creating an efficient device operating in a sufficiently wide range of input parameters.

  19. A package for the ab-initio calculation of one- and two-photon cross sections of two-electron atoms, using a CI B-splines method

    NASA Astrophysics Data System (ADS)

    Nikolopoulos, L. A. A.

    2003-02-01

    A package is presented for the fully ab-initio calculation of one- and two-photon ionization cross sections for two-electron atomic systems (H -, He, Mg, Ca, …) under strong laser fields, within lowest-order perturbation theory (LOPT) and in the dipole approximation. The atomic structure is obtained through configuration interaction (CI) of antisymmetrized two-electron states expanded in a B-spline finite basis. The formulation of the theory and the relevant codes presented here represent the accumulation of work over the last ten years [1-11,13-15]. Extensions to more than two-photon ionization is straightforward. Calculation is possible for both the length and velocity form of the laser-atom interaction operator. The package is mainly, written in standard FORTRAN language and uses the publicly available libraries SLATEC, LAPACK and BLAS.

  20. Ab-initio study of the magnetism, structure and spin dependent electronic states of Ti substituted MO (M = Mg, Ca, Sr)

    SciTech Connect

    Jaiganesh, G. Jaya, S. Mathi

    2015-06-24

    The magnetism, structure and spin polarized electronic structure of Ti substituted MO (M = Mg, Ca, Sr) are studied using the ab-initio techniques within the framework of the density functional theory. Appropriately constructed supercell along with the full structural optimization of these cells is used for studying the influence of Ti substitution on the magnetism and electronic structure of these compounds. We find from our calculations that the Ti substituted MO compounds energetically favor magnetically ordered state. The Ti concentration is found to be important in deciding the magnetic order and we have observed antiferromagnetic order for the Ti concentration of 0.25. The Ti substituted MO compounds are thus an interesting class of materials that deserve further studies.

  1. Conformational Characteristics of Poly(tetrafluoroethylene) (PTFE) Based Upon Ab Initio Electronic Structure Calculations on Model Molecules

    NASA Technical Reports Server (NTRS)

    Smith, Grant D.; Jaffe, R. L.; Yoon, D. Y.; Arnold, James O. (Technical Monitor)

    1994-01-01

    Conformational energy contours of perfluoroalkanes, determined from ab initio calculations, confirm the well-known spitting of trans states into two minima at plus or minus 17 degrees but also show that the gauche states split as well, with minima at plus or minus 124 degrees and plus or minus 84 in order to relieve steric crowding. The directions of such split distortions from the perfectly staggered states are strongly coupled for adjacent pairs of bonds in a manner identical to the intradyad pair for poly (isobutylene) chains. These conformational characteristics are fully represented by a six-state rotational isomeric state (RIS) model for PTFE comprised of t(+), t(-), g(sup +)+, g(sup +)-, g(sup -) + and g(sup -)-states, located at the split energy minima. The resultant 6 x 6 statistical weight matrix is described by first-order interaction parameters for the g+(+) (ca. 0.6 kcal/mol) and g+- (ca. 2.0 kcal/mol) states, and second order parameters for the g(sup +)+g(sup +)+ (ca 0.6 kcal/mol) and g(sup +)+g(sup -)+ (ca. 1.0 kcal/mol) states. This six-state RIS model, without adjustment of the geometric or energy parameters as determined from the ab initio calculations, predicts the unperturbed chain dimensions and the fraction of gauche bonds as a function of temperature for PTFE in good agreement with available experimental values.

  2. Electron dynamics inside a vacuum tube diode through linear differential equations

    NASA Astrophysics Data System (ADS)

    González, Gabriel; Orozco, Fco. Javier González; Orozco

    2014-04-01

    In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, i.e. ρ=ρ(J,z), while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential, i.e. ρ=ρ(J,V). We show that, in the case of slow varying charge density, the space-charge-limited current is reduced up to 50%. Our approach gives the well-known behavior of the classical current density proportional to the three-halves power of the bias potential and inversely proportional to the square of the gap distance between electrodes, and does not require the solution of the nonlinear differential equation normally associated with the Child-Langmuir formulation.

  3. Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis.

    PubMed

    Long, Run; English, Niall J; Prezhdo, Oleg V

    2014-09-01

    TiO2 sensitized with quantum dots (QDs) gives efficient photovoltaic and photocatalytic systems due to high stability and large absorption cross sections of QDs and rapid photoinduced charge separation at the interface. The yields of the light-induced processes are limited by electron-hole recombination that also occurs at the interface. We combine ab initio nonadiabatic molecular dynamics with analytic theory to investigate the experimentally studied charge recombination at the PbSe QD-TiO2 interface. The time-domain atomistic simulation directly mimics the laser experiment and generates important details of the recombination mechanism. The process occurs due to coupling of the electronic subsystem to polar optical modes of the TiO2 surface. The inelastic electron-phonon scattering happens on a picosecond time scale, while the elastic scattering takes 40 fs. Counter to expectations, the donor-acceptor bonding strengthens at an elevated temperature. An analytic theory extends the simulation results to larger QDs and longer QD-TiO2 bridges. It shows that the electron-hole recombination rate decreases significantly for longer bridges and larger dots and that the main effect arises due to reduced donor-acceptor coupling rather than changes in the donor-acceptor energy gap. The study indicates that by varying QD size or ligands one can reduce charge losses while still maintaining efficient charge separation, providing design principles for optimizing solar cell design and increasing photon-to-electron conversion efficiencies.

  4. QUANTIZING TUBE

    DOEpatents

    Jensen, A.S.; Gray, G.W.

    1958-07-01

    Beam deflection tubes are described for use in switching or pulse amplitude analysis. The salient features of the invention reside in the target arrangement whereby outputs are obtained from a plurality of collector electrodes each correspondlng with a non-overlapping range of amplitudes of the input sigmal. The tube is provded with mcans for deflecting the electron beam a1ong a line in accordance with the amplitude of an input signal. The target structure consists of a first dymode positioned in the path of the beam wlth slots spaced a1ong thc deflection line, and a second dymode posltioned behind the first dainode. When the beam strikes the solid portions along the length of the first dymode the excited electrons are multiplied and collected in separate collector electrodes spaced along the beam line. Similarly, the electrons excited when the beam strikes the second dynode are multiplied and collected in separate electrodes spaced along the length of the second dyode.

  5. Modular Low-Heater-Power Cathode/Electron Gun Assembly for Microwave and Millimeter Wave Traveling Wave Tubes

    NASA Technical Reports Server (NTRS)

    Wintucky, Edwin G.

    2000-01-01

    A low-cost, low-mass, electrically efficient, modular cathode/electron gun assembly has been developed by FDE Inc. of Beaverton, Oregon, under a Small Business Innovation Research (SBIR) contract with the NASA Glenn Research Center at Lewis Field. This new assembly offers significant improvements in the design and manufacture of microwave and millimeter wave traveling-wave tubes (TWT's) used for radar and communications. It incorporates a novel, low-heater-power, reduced size and mass, high-performance barium dispenser type thermionic cathode and provides for easy integration of the cathode into a large variety of conventional TWT circuits. Among the applications are TWT's for Earth-orbiting communication satellites and for deep space communications, where future missions will require smaller spacecraft, higher data transfer rates (higher frequencies and radiofrequency output power), and greater electrical efficiency. A particularly important TWT application is in the microwave power module (a hybrid microwave/millimeter wave amplifier consisting of a low-noise solid-state driver, a small TWT, and an electronic power conditioner integrated into a single compact package), where electrical efficiency and thermal loading are critical factors and lower cost is needed for successful commercialization. The design and fabrication are based on practices used in producing cathode ray tubes (CRT's), which is one of the most competitive and efficient manufacturing operations in the world today. The approach used in the design and manufacture of thermionic cathodes and electron guns for CRT's has been optimized for fully automated production, standardization of parts, and minimization of costs. It is applicable to the production of similar components for microwave tubes, with the additional benefits of low mass and significantly lower cathode heater power (less than half that of dispenser cathodes presently used in TWT s). Modular cathode/electron gun assembly. The modular

  6. Multivelocity electron beam as a source of microwave oscillations in the collector region of a traveling-wave tube

    NASA Astrophysics Data System (ADS)

    Starodubov, A. V.; Kalinin, Yu. A.

    2013-10-01

    The generation of noise-like broadband oscillations in the collector system region of a traveling-wave tube (TWT) is investigated experimentally. Analysis of experimental results shows that noise-like broad-band oscillations are generated in the collector region of the TWT due to the injection of a multivelocity electron beam into it. It is found that the maximal integrated power output from the collector region of the TWT is 12 W, and the maximal frequency and generation band are f max = 7 GHz and Δ f/ f ≈ 0.8, respectively. It is shown that a TWT with a collector-generator can simultaneously operate as an amplifier of an external signal and as a generator.

  7. Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations.

    PubMed

    Mizukami, Wataru; Kurashige, Yuki; Yanai, Takeshi

    2010-09-01

    An investigation into spin structures of poly(m-phenylenecarbene), a prototype of magnetic organic molecules, is presented using the ab initio density matrix renormalization group method. It is revealed by achieving large-scale multireference calculations that the energy differences between high-spin and low-spin states (spin-gaps) of polycarbenes decrease with increasing the number of carbene sites. This size-dependency of the spin-gaps strikingly contradicts the predictions with single-reference methods including density functional theory. The wave function analysis shows that the low-spin states are beyond the classical spin picture, namely, much of multireference character, and thus are manifested as strongly correlated quantum states. The size dependence of the spin-gaps involves an odd-even oscillation, which cannot be explained by the integer-spin Heisenberg model with a single magnetic-coupling constant.

  8. Ab initio potential energy surfaces of HCS+: A study of the ground and the low-lying excited electronic states

    NASA Astrophysics Data System (ADS)

    Kaur, Rajwant; Dhilip Kumar, T. J.

    2016-11-01

    Three dimensional ab initio potential energy surfaces (PESs) have been computed for the ground state and low-lying excited states of HCS+ molecular ion using the internally contracted multi-reference (single and double) configuration interaction and augmented correlation consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis sets. Ground state global PES is analyzed as dissociation of molecular ion into H + CS+. The ground state PES (H + CS+) has been fitted by the inverse power series expansion function. The anisotropy of the surface has been analyzed in terms of the multipolar expansion coefficients for the rigid-rotor surface. The surface will be useful for detailed understanding of collision dynamics in terms of ro-vibrational cross sections and rate coefficients.

  9. The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from Ab Initio Electronic Structure Theory

    SciTech Connect

    Bylaska, Eric J.; Dixon, David A.; Felmy, Andrew R.; Apra, Edoardo; Windus, Theresa L.; Zhan, Chang-Guo; Tratnyek, Paul G.

    2004-07-08

    Electronic structure methods were used to calculate the aqueous reaction energies for hydrogenolysis, dehydrochlorination, and nucleophilic substitution by OH- of 4,4¢-DDT. Thermochemical properties ¢Hf° (298.15 K), S° (298.15 K, 1 bar), ¢GS (298.15 K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for a series of DDT type structures (p-C6H4Cl)2-CH-CCl3, (p-C6H4Cl)2-CH-CCl2¥, (p-C6H4Cl)2-CHCHCl2, (p-C6H4Cl)2-CdCCl2, (p-C6H4Cl)2-CH-CCl2OH, (p-C6H4Cl)2-CH-CCl(dO), and (p-C6H4-Cl)2-CH-COOH. On the basis of these thermochemical estimates, the overall aqueous reaction energetics of hydrogenolysis, dehydrochlorination, and hydrolysis of 4,4¢-DDT were estimated. The results of this investigation showed that the dehydrochlorination and hydrolysis reactions have strongly favorable thermodynamics in the standard state, as well as under a wide range of pH conditions. For hydrogenolysis with the reductant aqueous Fe(II), the thermodynamics are strongly dependent on pH, and the stability region of the (p-C6H4Cl)2-CH-CCl2¥(aq) species is a key to controlling the reactivity in hydrogenolysis. These results illustrate the use of ab initio electronic structure methods to identify the potentially important environmental degradation reactions by calculation of the reaction energetics of a potentially large number of organic compounds with aqueous species in natural waters.

  10. The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

    SciTech Connect

    Brehm, John A. Bennett, Joseph W.; Schoenberg, Michael Rutenberg; Grinberg, Ilya; Rappe, Andrew M.

    2014-06-14

    We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map created from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.

  11. Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).

    PubMed

    Li, Junjie; Li, Xiaohu; Iyengar, Srinivasan S

    2014-06-10

    We discuss a multiconfigurational treatment of the "on-the-fly" electronic structure within the quantum wavepacket ab initio molecular dynamics (QWAIMD) method for coupled treatment of quantum nuclear effects with electronic structural effects. Here, multiple single-particle electronic density matrices are simultaneously propagated with a quantum nuclear wavepacket and other classical nuclear degrees of freedom. The multiple density matrices are coupled through a nonorthogonal configuration interaction (NOCI) procedure to construct the instantaneous potential surface. An adaptive-mesh-guided set of basis functions composed of Gaussian primitives are used to simplify the electronic structure calculations. Specifically, with the replacement of the atom-centered basis functions positioned on the centers of the quantum-mechanically treated nuclei by a mesh-guided band of basis functions, the two-electron integrals used to compute the electronic structure potential surface become independent of the quantum nuclear variable and hence reusable along the entire Cartesian grid representing the quantum nuclear coordinates. This reduces the computational complexity involved in obtaining a potential surface and facilitates the interpretation of the individual density matrices as representative diabatic states. The parametric nuclear position dependence of the diabatic states is evaluated at the initial time-step using a Shannon-entropy-based sampling function that depends on an approximation to the quantum nuclear wavepacket and the potential surface. This development is meant as a precursor to an on-the-fly fully multireference electronic structure procedure embedded, on-the-fly, within a quantum nuclear dynamics formalism. We benchmark the current development by computing structural, dynamic, and spectroscopic features for a series of bihalide hydrogen-bonded systems: FHF(-), ClHCl(-), BrHBr(-), and BrHCl(-). We find that the donor-acceptor structural features are in good

  12. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

    NASA Astrophysics Data System (ADS)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2016-06-01

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH• radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH• radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  13. Molecular structures and conformational compositions of 2-chlorobutane and 2-bromobutane; an investigation using gas-phase electron-diffraction data and ab initio molecular orbital calculations

    NASA Astrophysics Data System (ADS)

    Aarset, Kirsten; Hagen, Kolbjørn; Stølevik, Reidar

    2001-06-01

    The structure and conformational composition of 2-chlorobutane and 2-bromobutane have been studied by gas-phase electron diffraction (GED) at 25°C, together with ab initio molecular orbital calculations (HF/6-311+G(d,p)). These molecules may exist as three distinguishable conformers (G+, A, and G-). The symbols refer to anti (A) with a torsion angle Φ2(X 8-C 2-C 3-C 4) of about 180° and gauche (G+ and G-) with torsion angles Φ2(X 8-C 2-C 3-C 4) of about +60° and 300°(-60°), respectively. It was not possible; from our GED-data alone, to accurately determine the conformational composition because the distance distributions for two of the conformers (G+ and G-) are very similar. The conformational composition for 2-chlorobutane obtained from the ab initio calculations (G+ 62%, A 25% G- 13%) was found to fit the experimental data quite well. For 2-bromobutane the ab initio calculated conformational composition (G+ 58%, A 28% G- 14%) did not, however, fit the experimental data. Here a much better fit was obtained by using only 10% of the A conformer and using the relative energy for the two gauche conformers, as obtained in the ab initio molecular orbital calculations, to calculate the relative amounts of the two gauche forms (G+ 73%, A 10% G- 17%). The results for the principal distances ( rg) and angles ∠ α for the G+ conformer of 2-chlorobutane, with estimated 2 σ uncertainties, obtained from the combined GED/ab initio study are: r( C1- C2)=1.524(3) Å, r( C2- C3)=1.528(3) Å, r( C3- C4)=1.539(3) Å, r( C- Cl)=1.812(3) Å, r( C- H) ave=1.098(4) Å, ∠C 1C 2C 3=111.5(16)°, ∠C 2C 3C 4=113.3(5)°, ∠C 1C 2C1=110.4(9)°. The results for the G+ conformer of 2-bromobutane are: r( C1- C2)=1.526(4) Å, r( C2- C3)=1.530(4) Å, r( C3- C4)=1.540(4) Å, r( C- Br)=1.982(5) Å, r( C- H) ave=1.111(8) Å, ∠C 1C 2C 3=112.5(16)°, ∠C 2C 3C 4=114.6(15)°, ∠C 1C 2Br=110.1(16)°. Only average values for r(C-C), r(C-H), ∠CCC, and ∠CCH could be determined in the

  14. Tube support

    DOEpatents

    Mullinax, Jerry L.

    1988-01-01

    A tube support for supporting horizontal tubes from an inclined vertical support tube passing between the horizontal tubes. A support button is welded to the vertical support tube. Two clamping bars or plates, the lower edges of one bearing on the support button, are removably bolted to the inclined vertical tube. The clamping bars provide upper and lower surface support for the horizontal tubes.

  15. On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

    NASA Astrophysics Data System (ADS)

    Zhu, Xiaolei; Yarkony, David R.

    2016-01-01

    In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, Hd, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an Hd to describe the photodissociation of phenol from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 106 configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct Hd, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm-1 for electronic energies <60 000 cm-1.

  16. Ab initio adiabatic and quasidiabatic potential energy surfaces of H+ + CO system: A study of the ground and the first three excited electronic states

    NASA Astrophysics Data System (ADS)

    Saheer, V. C.; Kumar, Sanjay

    2016-01-01

    The global ground and first three excited electronic state adiabatic as well as the corresponding quasidiabatic potential energy surfaces is reported as a function of nuclear geometries in the Jacobi coordinates ( R → , r → , γ ) using Dunning's cc-pVTZ basis set at the internally contracted multi-reference (single and double) configuration interaction level of accuracy. Nonadiabatic couplings, arising out of relative motion of proton and the vibrational motion of CO, are also reported in terms of coupling potentials. The quasidiabatic potential energy surfaces and the coupling potentials have been obtained using the ab initio procedure [Simah et al., J. Chem. Phys. 111, 4523 (1999)] for the purpose of dynamics studies.

  17. Electronic, mechanical, phase transition, and thermo-physical properties of TMC (TM = V, Nb, and Ta): high pressure ab initio study

    NASA Astrophysics Data System (ADS)

    Chauhan, Mamta; Gupta, Dinesh C.

    2015-12-01

    The structural, electronic, mechanical, phase transition, and thermo-physical properties of refractory carbides, viz. VC, NbC, and TaC have been computed in stable B1 and high pressure B2 phases by means of two different ab initio calculations using pseudo- and full-potential schemes. These materials have mixed covalent-, metallic-, and ionic-type bonding. The calculations of elastic constants show the mechanical stability of these materials in B1 phase only. The brittle nature and anisotropy is observed in these materials in B1 phase. Non-central forces are present in both the phases. Elastic wave velocities and Debye temperature have also been calculated. The present results on structural, phase transition, elastic, and other properties are in reasonably good agreement with the available experimental and theoretical data. The calculations in high pressure phase need experimental verification.

  18. Low-energy electron scattering from CO. 2: Ab-initio study using the frame-transformation theory

    NASA Technical Reports Server (NTRS)

    Chandra, N.

    1976-01-01

    The Wigner-Eisenbud R matrix method has been combined with the frame transformation theory to study electron scattering from molecular systems. The R matrix, calculated at the boundary point of the molecular core radius, has been transformed to the space frame in order to continue the solution of the scattering equations in the outer region where rotational motion of the nuclei is taken into account. This procedure has been applied to a model calculation of thermal energy electron scattering from CO.

  19. Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the (2)Π shape resonance.

    PubMed

    Falcetta, Michael F; Fair, Mark C; Tharnish, Emily M; Williams, Lorna M; Hayes, Nathan J; Jordan, Kenneth D

    2016-03-14

    The stabilization method is used to calculate the complex potential energy curve of the (2)Π state of CO(-) as a function of bond length, with the refinement that separate potentials are determined for p-wave and d-wave attachment and detachment of the excess electron. Using the resulting complex potentials, absolute vibrational excitation cross sections are calculated as a function of electron energy and scattering angle. The calculated cross sections agree well with experiment.

  20. N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculations.

    PubMed

    Almeida, D; Kinzel, D; Ferreira da Silva, F; Puschnigg, B; Gschliesser, D; Scheier, P; Denifl, S; García, G; González, L; Limão-Vieira, P

    2013-07-21

    Electron transfer and dissociative electron attachment to 3-methyluracil (3meU) and 1-methylthymine (1meT) yielding anion formation have been investigated in atom-molecule collision and electron attachment experiments, respectively. The former has been studied in the collision energy range 14-100 eV whereas the latter in the 0-15 eV incident electron energy range. In the present studies, emphasis is given to the reaction channel resulting in the loss of the methyl group from the N-sites with the extra charge located on the pyrimidine ring. This particular reaction channel has neither been approached in the context of dissociative electron attachment nor in atom-molecule collisions yet. Quantum chemical calculations have been performed in order to provide some insight into the dissociation mechanism involved along the N-CH3 bond reaction coordinate. The calculations provide support to the threshold value derived from the electron transfer measurements, allowing for a better understanding of the role of the potassium cation as a stabilising agent in the collision complex. The present comparative study gives insight into the dynamics of the decaying transient anion and more precisely into the competition between dissociation and auto-detachment.

  1. N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculations.

    PubMed

    Almeida, D; Kinzel, D; Ferreira da Silva, F; Puschnigg, B; Gschliesser, D; Scheier, P; Denifl, S; García, G; González, L; Limão-Vieira, P

    2013-07-21

    Electron transfer and dissociative electron attachment to 3-methyluracil (3meU) and 1-methylthymine (1meT) yielding anion formation have been investigated in atom-molecule collision and electron attachment experiments, respectively. The former has been studied in the collision energy range 14-100 eV whereas the latter in the 0-15 eV incident electron energy range. In the present studies, emphasis is given to the reaction channel resulting in the loss of the methyl group from the N-sites with the extra charge located on the pyrimidine ring. This particular reaction channel has neither been approached in the context of dissociative electron attachment nor in atom-molecule collisions yet. Quantum chemical calculations have been performed in order to provide some insight into the dissociation mechanism involved along the N-CH3 bond reaction coordinate. The calculations provide support to the threshold value derived from the electron transfer measurements, allowing for a better understanding of the role of the potassium cation as a stabilising agent in the collision complex. The present comparative study gives insight into the dynamics of the decaying transient anion and more precisely into the competition between dissociation and auto-detachment. PMID:23743926

  2. Ab initio study on the electronic states and laser cooling of AlCl and AlBr

    NASA Astrophysics Data System (ADS)

    Rong, Yang; Bin, Tang; Tao, Gao

    2016-04-01

    We investigate whether AlCl and AlBr are promising candidates for laser cooling. We report new ab initio calculations on the ground state X1Σ+ and two low-lying states (A1Π and a3Π) of AlCl and AlBr. The calculated spectroscopic constants show good agreement with available theoretical and experimental results. We also obtain the permanent dipole moments (PDMs) curve at multi-reference configuration interaction (MRCI) level of theory. The transition properties of A1Π and a3Π states are predicted, including the transition dipole moments (TDMs), Franck-Condon factors (FCFs), radiative times and radiative width. The calculated radiative lifetimes are of the order of a nanosecond, implying that they are sufficiently short for rapid laser cooling. Both AlCl and AlBr have highly diagonally distributed FCFs which are crucial requirement for molecular laser cooling. The results demonstrate the feasibility of laser cooling AlCl and AlBr, and we propose laser cooling schemes for AlCl and AlBr.

  3. The evolution of the structural, vibrational and electronic properties of the cyclic ethers - on ring size. An ab initio study

    NASA Astrophysics Data System (ADS)

    Ford, Thomas A.

    2014-09-01

    The molecular structures, vibrational spectra and atomic charges of the alicyclic ethers containing from two to five carbon atoms have been determined by means of ab initio calculations, at the level of second order Møller-Plesset perturbation theory and using Dunning's augmented correlation-consistent polarized valence triple-zeta basis set. Two isomers of the oxetane, tetrahydrofuran and tetrahydropyran molecules have been identified and their relative energies determined. Structural properties, such as the COC bond angles and the CH bond lengths, are found to increase steadily with increasing ring size and with decreasing ionization energy. The mean CH2 stretching and bending wavenumbers exhibit the reverse behaviour, while the mean wavenumbers of the CH2 wagging and twisting modes follow the same trend as the structural features. The ring mode wavenumbers vary in a less regular way. The charges of the oxygen, α-carbon and axial and equatorial α- and β-hydrogen atoms also do not show systematic dependences on ring size or ionization energy. The trends in the values of these properties have been rationalized.

  4. Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

    PubMed Central

    2013-01-01

    Ab initio second-order algebraic diagrammatic construction (ADC(2)) calculations using the resolution of the identity (RI) method have been performed on poly-(p-phenylenevinylene) (PPV) oligomers with chain lengths up to eight phenyl rings. Vertical excitation energies for the four lowest π–π* excitations and geometry relaxation effects for the lowest excited state (S1) are reported. Extrapolation to infinite chain length shows good agreement with analogous data derived from experiment. Analysis of the bond length alternation (BLA) based on the optimized S1 geometry provides conclusive evidence for the localization of the defect in the center of the oligomer chain. Torsional potentials have been computed for the four excited states investigated and the transition densities divided into fragment contributions have been used to identify excitonic interactions. The present investigation provides benchmark results, which can be used (i) as reference for lower level methods and (ii) give the possibility to parametrize an effective Frenkel exciton Hamiltonian for quantum dynamical simulations of ultrafast exciton transfer dynamics in PPV type systems. PMID:23427902

  5. Layers and tubes of fluorographene C4F: Stability, structural and electronic properties from DFTB calculations

    NASA Astrophysics Data System (ADS)

    Enyashin, A. N.; Ivanovskii, A. L.

    2013-06-01

    By means of the DFTB band structure calculations we have explored the layers' isomerism of fluorographene C4F. The relative stability, structural and electronic properties of the C4F layers and nanotubes have been revealed depending on the possible types of fluorine coverage: single-sided, double-sided or so-called non-uniform variants. Our main finding is that the aforementioned types of fluorine coverage are crucial for the morphology of these materials. At the non-uniform or single-sided coverage types the C4F structures aspire to the spontaneous folding in order to minimize their surface tension.

  6. Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb2 and Cs2 molecules

    NASA Astrophysics Data System (ADS)

    Pazyuk, Elena A.; Revina, Elena I.; Stolyarov, Andrey V.

    2016-07-01

    The spin allowed electronic transition dipole moments (ETDM) of rubidium and cesium dimers are calculated among the states converging to the lowest three dissociation limits. The ETDM functions are evaluated for a wide range of internuclear distances R in the basis of the spin-averaged wavefunctions corresponding to pure Hund's coupling case (a) by using small (including the 8 subvalence +1 valence electrons) effective core pseudopotentials (ECP). The dynamic correlation is accounted for in a large scale multi-reference configuration interaction (MR-CI) method applied to only two valence electrons. The core-polarization potentials (CPP) are implemented to implicitly take the residual core-valence effect into account. The reliability of the present EDTM functions is discussed through comparison with preceding ab initio calculations and their long range perturbation theory counterparts. The achieved accuracy allowed us to quantitatively support the asymptotic behavior of the ETDM functions predicted in Marinescu and Dalgarno (1995 [4]). The long R-range transition moments could be useful to optimize stimulated Raman processes employed in ultracold molecule production.

  7. Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: An ab initio study of the original and a modified Cockayne model

    NASA Astrophysics Data System (ADS)

    Zijlstra, E. S.; Kortus, J.; Krajčí, M.; Stadnik, Z. M.; Bose, S. K.

    2004-03-01

    We present a detailed analysis of electronic properties of the Cockayne model of icosahedral AlCuFe, both in its original form and after a structural relaxation using the ab initio density functional approach. The electronic density of states (DOS) and electric field gradients (EFG’s) of the Al and Fe atoms in the original and the relaxed Cockayne models were calculated and compared with available photoemission, Mössbauer, and nuclear quadrupole resonance spectroscopy data. The relaxed and the original models show significantly different electronic properties. Both models are deficient in describing the available experimental data. The DOS’s show two Fe-d peaks, where there is only one such peak in the photoemission spectroscopy data. These models also cannot account for the shape of the Mössbauer spectra. We show that the interchange between 12 Cu and 12 Fe atoms, each belonging to a single symmetry class, results in a smaller number of Cu-Fe nearest-neighbor pairs and a lowering of the total energy by an amount of ΔE˜50 meV/atom. This “modified” version of the Cockayne model was further relaxed for the final comparison between the calculation and experimental results. The modified model shows a considerable improvement: The DOS has only one Fe-d peak, in agreement with photoemission spectroscopy data, and the calculated EFG’s account very well for the experimental Mössbauer spectra.

  8. A Century-Old Question: Does a Crookes Paddle Wheel Cathode Ray Tube Demonstrate that Electrons Carry Momentum?

    NASA Astrophysics Data System (ADS)

    Humphrey, T. E.; Calisa, Vaishnavi

    2014-03-01

    In 1879, in the midst of the debate between English and continental scientists about the nature of cathode rays, William Crookes conducted an experiment in which a small mill or "paddle wheel" was pushed along tracks inside a cathode ray tube (CRT) (similar to that shown in Fig. 1) when connected to a high-voltage induction coil. Crookes attributed the motion of the wheel to momentum transfer from the cathode rays (electrons) to the wheel, and interpreted the experiment as providing evidence that cathode rays were particles. In 1903 Thomson discounted Crookes' interpretation by calculating that the rate of momentum transfer (which he estimated at no more than 2×10-3 dyn, equivalent to 2×10-8 N) would be far too small to account for the observed motion of the wheel,2 instead attributing the motion to the radiometric effect. The misconception was not laid to rest, however, and despite an effort in 1961 to draw attention to Thomson's original work and so remove the error from textbooks,3 the notion that a Crookes paddle wheel CRT demonstrates that electrons carry momentum continues to be taught in high school physics courses4 and wheel. We then measured the actual acceleration of the wheel in the CRT by video analysis of its motion and determined the moment of inertia of the wheel along with its mass and dimensions. We could then compare the force, which really acts on the wheel to produce the observed motion to the maximum impulsive force that is supplied by the electrons. Our measurements yield a maximum impulsive force due to the electrons [ F e l = ( 1.1 ± 0.3 ) × 10 - 8 N ], which is within a factor of two of Thomson's estimate, and which is more than two orders of magnitude smaller than the force that is responsible for the observed acceleration of the paddle wheel [ F W = ( 6 ± 2 ) × 10 - 6 N ]. This means that the rotation of the wheel is certainly not due to transferred momentum from the electron beam, and the results of the experiment should not be

  9. Structural evolution and electronic properties of medium-sized gallium clusters from ab initio genetic algorithm search.

    PubMed

    Sai, Linwei; Zhao, Jijun; Huang, Xiaoming; Wang, Jun

    2012-01-01

    Using genetic algorithm incorporated with density functional theory, we have explored the size evolution of structural and electronic properties of neutral gallium clusters of 20-40 atoms in terms of their ground state structures, binding energies, second differences of energy, HOMO-LUMO gaps, distributions of bond length and bond angle, and electron density of states. In the size range studied, the Ga(n) clusters exhibit several growth patterns, and the core-shell structures become dominant from Ga31. With high point group symmetries, Ga23 and Ga36 show particularly high stability and Ga36 owns a large HOMO-LUMO gap. The atomic structures and electronic states of Ga(n) clusters significantly differ from the a solid but resemble beta solid and liquid to certain extent.

  10. Combined electron beam and vacuum ARC melting for barrier tube shell material

    SciTech Connect

    Worcester, S.A.; Woods, C.R.

    1989-07-18

    This patent describes a process of the type wherein zirconium tetrachloride is reduced to produce a metallic zirconium sponge. The sponge is distilled to generally remove residual magnesium and magnesium chloride, and the distilled sponge is melted to produce an ingot, the improvement for making a non-crystal bar material for use in lining the interior of zirconium alloy fuel element cladding which comprises: a. forming the distilled sponge into a consumable electrode; b. melting the consumable electrode in a multiple swept beam electron furnace with a feed rate between 1 and 20 inches per hour to form an intermediate ingot; and c. vacuum arc melting the intermediate ingot to produce a homogeneous final ingot, having 50-500 ppm iron.

  11. Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

    NASA Astrophysics Data System (ADS)

    Koc, H.; Yildirim, A.; Deligoz, E.

    2012-09-01

    The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.

  12. Feeding Tubes

    MedlinePlus

    ... administer the TPN. Tubes Used for Enteral Feeds NG (Nasogastric Tube) A flexible tube is placed via ... down through the esophagus into the stomach. The NG tube can be used to empty the stomach ...

  13. Ear Tubes

    MedlinePlus

    ... Meeting Calendar Find an ENT Doctor Near You Ear Tubes Ear Tubes Patient Health Information News media ... and throat specialist) may be considered. What are ear tubes? Ear tubes are tiny cylinders placed through ...

  14. Ab initio description of the diluted magnetic semiconductor Ga1-xMnxAs: Ferromagnetism, electronic structure, and optical response

    NASA Astrophysics Data System (ADS)

    Craco, L.; Laad, M. S.; Müller-Hartmann, E.

    2003-12-01

    Motivated by a study of various experiments describing the electronic and magnetic properties of the diluted magnetic semiconductor Ga1-xMnxAs, we investigate its physical response in detail using a combination of first-principles band structure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations, and intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by double exchange (DE), in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunneling microscopy and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration.

  15. Structural, elastic, electronic and optical properties of Cu3MTe4 (M = Nb, Ta) sulvanites — An ab initio study

    NASA Astrophysics Data System (ADS)

    Ali, M. A.; Roknuzzaman, M.; Nasir, M. T.; Islam, A. K. M. A.; Naqib, S. H.

    2016-04-01

    The elastic, electronic, and optical properties of Cu3MTe4 (M = Nb, Ta) are investigated for the first time using the density-functional formalism. The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. Different elastic moduli are calculated. The Born criteria for mechanical stability are found to be fulfilled from the estimated values of the elastic moduli, Cij. The band structure and the electronic energy density of states (EDOS) are also determined. The band structure calculations show semiconducting behavior for both the compounds. The theoretically calculated values of the band gaps are found to be strongly dependent on the nature of the functional representing the exchange correlations. Technologically significant optical parameters (e.g., dielectric function, refractive index, absorption coefficient, optical conductivity, reflectivity, and loss function) have been determined. Important conclusions are drawn based on the theoretical findings.

  16. Ab initio study on structural, electronic properties, and hardness of re-doped W2B5

    NASA Astrophysics Data System (ADS)

    Feng, ShiQuan; Li, XiaoDong; Su, Lei; Li, HaiNing; Yang, Hongyan; Cheng, Xinlu

    2016-11-01

    Using first principle calculations method, we calculated the structural stability, electronic properties and hardness for three Re-doped hexagonal W2B5 compounds. The electronic properties were carried out to discuss the effect of doped Re on the conductivity, chemical bonding components and orbital hybridization of W2B5. What is more, the hardness of these three doped crystals was calculated by a semiempirical method considering the role of metallic components. A Re-doped W2B5 compound with a greater hardness value than that of pure W2B5 was obtained. And the effect of doping on the hardness of hexagonal W2B5was discussed.

  17. Experimental and ab initio study of enhanced resistance to amorphization of nanocrystalline silicon carbide under electron irradiation

    NASA Astrophysics Data System (ADS)

    Jamison, Laura; Zheng, Ming-Jie; Shannon, Steve; Allen, Todd; Morgan, Dane; Szlufarska, Izabela

    2014-02-01

    The crystalline-to-amorphous transition in nanocrystalline silicon carbide (ncSiC) has been studied using 1.25 MeV electron irradiation. When compared to literature values for single crystal silicon carbide under electron irradiation, an increase in the dose to amorphization (DTA) was observed, indicative of an increase in radiation resistance. Factors that contribute to this improvement are grain refinement, grain texture, and a high density of stacking faults (SFs) in this sample of ncSiC. To test the effect of SFs on the DTA, density functional theory simulations were conducted. It was found that SFs reduced the energy barriers for both Si interstitial migration and the rate-limiting defect recovery reaction, which may explain the increased DTA.

  18. Calculations of the ionization potentials and electron affinities of bacteriochlorophyll and bacteriopheophytin via ab initio quantum chemistry

    SciTech Connect

    Crystal, J.; Friesner, R.A.

    2000-03-23

    Ionization potentials (IP) and electron affinities (EA) are calculated for bacteriopheophytin (BPh) and bacteriochlorophyll (BChl) in the photosynthetic reaction center utilizing density functional methods implemented in a parallel version of the JAGUAR electronic structure code. These quantities are studied as a function of basis set size and molecular geometry. The results indicate the necessity of using large basis sets with diffuse functions in order to obtain reliable IP and EA in the gas phase. The relative reduction potentials of BChl and BPh in dimethylformamide solution are also calculated and compared with experimental results. Excellent agreement between theory and experiment is obtained when ligand binding of solvent molecules to the central Mg atom of BNhl is incorporated in the calculations.

  19. Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

    SciTech Connect

    Sarmiento-Pérez, Rafael; Botti, Silvana; Schnohr, Claudia S.; Lauermann, Iver; Rubio, Angel; Johnson, Benjamin

    2014-09-07

    Element-specific unoccupied electronic states of Cu(In, Ga)S{sub 2} were studied as a function of the In/Ga ratio by combining X-ray absorption spectroscopy with density functional theory calculations. The S absorption edge shifts with changing In/Ga ratio as expected from the variation of the band gap. In contrast, the cation edge positions are largely independent of composition despite the changing band gap. This unexpected behavior is well reproduced by our calculations and originates from the dependence of the electronic states on the local atomic environment. The changing band gap arises from a changing spatial average of these localized states with changing alloy composition.

  20. Structural and electronic properties of AlN(0001) surface under partial N coverage as determined by ab initio approach

    SciTech Connect

    Strak, Pawel; Sakowski, Konrad; Kempisty, Pawel

    2015-09-07

    Properties of bare and nitrogen-covered Al-terminated AlN(0001) surface were determined using density functional theory (DFT) calculations. At a low nitrogen coverage, the Fermi level is pinned by Al broken bond states located below conduction band minimum. Adsorption of nitrogen is dissociative with an energy gain of 6.05 eV/molecule at a H3 site creating an overlap with states of three neighboring Al surface atoms. During this adsorption, electrons are transferred from Al broken bond to topmost N adatom states. Accompanying charge transfer depends on the Fermi level. In accordance with electron counting rule (ECR), the DFT results confirm the Fermi level is not pinned at the critical value of nitrogen coverage θ{sub N}(1) = 1/4 monolayer (ML), but it is shifted from an Al-broken bond state to Np{sub z} state. The equilibrium thermodynamic potential of nitrogen in vapor depends drastically on the Fermi level pinning being shifted by about 4 eV for an ECR state at 1/4 ML coverage. For coverage above 1/4 ML, adsorption is molecular with an energy gain of 1.5 eV at a skewed on-top position above an Al surface atom. Electronic states of the admolecule are occupied as in the free molecule, no electron transfer occurs and adsorption of a N{sub 2} molecule does not depend on the Fermi level. The equilibrium pressure of molecular nitrogen above an AlN(0001) surface depends critically on the Fermi level position, being very low and very high for low and high coverage, respectively. From this fact, one can conclude that at typical growth conditions, the Fermi level is not pinned, and the adsorption and incorporation of impurities depend on the position of Fermi level in the bulk.

  1. Ab initio study of the structures and electronic states of small neutral and ionic DABCO--Ar(n) clusters.

    PubMed

    Mathivon, Kevin; Linguerri, Roberto; Hochlaf, Majdi

    2014-03-01

    In the present theoretical work, we investigated the stationary points (minima and transition states) on the ground state potential energy surfaces of neutral and ionic 1,4-diazabicyclo[2.2.2]octane (DABCO)--Ar(n)⁰,⁺¹ (n = 1-4) clusters. As established in our systematic work on DABCO--Ar cluster (Mathivon et al., J Chem Phys 139:164306, 2013), the (R)MP2/aug-cc-pVDZ level is accurate enough for validating the prediction of stable forms. For n = 1 and 2, further computations at the MP2/aug-cc-pVTZ level confirm these assumptions. We show that some of the already known isomers of these heteroclusters derived using lower levels of theory are not realistic. More interestingly, our work reveals that DABCO is subject to slight deformations when binding to a small number of Ar atoms. Moreover, we computed the potential energy surfaces of the lowest singlet electronic states of DABCO--Ar(n)(n = 1-3) and of DABCO⁺--Ar(n)(n = 1-3), and the transition moments for the Sp(p = 1-3) ← S0 neutral transitions. These electronic states are found to be Rydberg in nature. The shape of their potentials is mainly repulsive with slight stabilization in the S2 potentials. Finally, the effects of microsolvation of DABCO in Ar clusters in ground and electronic excited states are discussed. The photophysical and photochemical dynamics of these electronic states may be complex. PMID:24549795

  2. Ab initio study of the structures and electronic states of small neutral and ionic DABCO--Ar(n) clusters.

    PubMed

    Mathivon, Kevin; Linguerri, Roberto; Hochlaf, Majdi

    2014-03-01

    In the present theoretical work, we investigated the stationary points (minima and transition states) on the ground state potential energy surfaces of neutral and ionic 1,4-diazabicyclo[2.2.2]octane (DABCO)--Ar(n)⁰,⁺¹ (n = 1-4) clusters. As established in our systematic work on DABCO--Ar cluster (Mathivon et al., J Chem Phys 139:164306, 2013), the (R)MP2/aug-cc-pVDZ level is accurate enough for validating the prediction of stable forms. For n = 1 and 2, further computations at the MP2/aug-cc-pVTZ level confirm these assumptions. We show that some of the already known isomers of these heteroclusters derived using lower levels of theory are not realistic. More interestingly, our work reveals that DABCO is subject to slight deformations when binding to a small number of Ar atoms. Moreover, we computed the potential energy surfaces of the lowest singlet electronic states of DABCO--Ar(n)(n = 1-3) and of DABCO⁺--Ar(n)(n = 1-3), and the transition moments for the Sp(p = 1-3) ← S0 neutral transitions. These electronic states are found to be Rydberg in nature. The shape of their potentials is mainly repulsive with slight stabilization in the S2 potentials. Finally, the effects of microsolvation of DABCO in Ar clusters in ground and electronic excited states are discussed. The photophysical and photochemical dynamics of these electronic states may be complex.

  3. Ab initio study of structural, mechanical, thermal and electronic properties of perovskites Sr(Li,Pd)H3

    NASA Astrophysics Data System (ADS)

    Benlamari, S.; Amara Korba, S.; Lakel, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.

    2016-01-01

    The structural, elastic, thermal and electronic properties of perovskite hydrides SrLiH3 and SrPdH3 have been investigated using the all-electron full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, and its pressure derivative. The present results are in good agreement with available theoretical and experimental data. The three independent elastic constants (C11, C12 and C44) are also reported. From electronic band structure and density of states (DOSs), it is found that SrLiH3 is an insulator characterized by an indirect gap of 3.48 eV, while SrPdH3 is metallic with a calculated DOSs at Fermi energy of 0.745 states/eV-unit cell. Poisson’s ratio (σ), Young’s modulus (E), shear modulus (G), anisotropy factor (A), average sound velocities (vm) and density (ρ) of these compounds are also estimated for the first time. The Debye temperature is deduced from the average sound velocity. Variation of elastic constants and bulk modulus of these compounds as a function of pressure is also reported. Pressure and thermal effects on some macroscopic properties are predicted using the quasi-harmonic Debye model.

  4. Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene.

    PubMed

    Valiev, R R; Minaev, B F

    2016-09-01

    The electric dipole transitions between pure spin and mixed spin electronic states are calculated at the XMC-QDPT2 and MCSCF levels of theory, respectively, for different intermolecular distances of the C6H6 and O2 collisional complex. The magnetic dipole transition moment between the mixed-spin ground ("triplet") and the first excited ("singlet") states is calculated by quadratic response at MCSCF level of theory. The obtained results confirm the theory of intensity borrowing and increasing the intensity of electronic transitions in the C6H6 + O2 collision. The calculation of magnetically induced current density is performed for benzene molecule being in contact with O2 at the distances from 3.5 to 4.5 Å. The calculation shows that the aromaticity of benzene is rising due to the conjugation of π-MOs of both molecules. The C6H6 + O2 complex becomes nonaromatic at the short distances (r < 3.5 Å). The computation of static polarizability in the excited electronic states of the C6H6 + O2 collisional complex at various distances supports the theory of red solvatochromic shift of the a → X band. Graphical abstract The C6H6+ O2 collisional complex. PMID:27544142

  5. Chlorine doping reduces electron-hole recombination in lead iodide perovskites: time-domain ab initio analysis.

    PubMed

    Liu, Jin; Prezhdo, Oleg V

    2015-11-19

    Rapid development in lead halide perovskites has led to solution-processable thin film solar cells with power conversion efficiencies close to 20%. Nonradiative electron-hole recombination within perovskites has been identified as the main pathway of energy losses, competing with charge transport and limiting the efficiency. Using nonadiabatic (NA) molecular dynamics, combined with time-domain density functional theory, we show that nonradiative recombination happens faster than radiative recombination and long-range charge transfer to an acceptor material. Doping of lead iodide perovskites with chlorine atoms reduces charge recombination. On the one hand, chlorines decrease the NA coupling because they contribute little to the wave functions of the valence and conduction band edges. On the other hand, chlorines shorten coherence time because they are lighter than iodines and introduce high-frequency modes. Both factors favor longer excited-state lifetimes. The simulation shows good agreement with the available experimental data and contributes to the comprehensive understanding of electronic and vibrational dynamics in perovskites. The generated insights into design of higher-efficiency solar cells range from fundamental scientific principles, such as the role of electron-vibrational coupling and quantum coherence, to practical guidelines, such as specific suggestions for chemical doping. PMID:26505613

  6. The gas-phase molecular structure of 1,1-diethynylsilacyclobutane as determined by means of electron diffraction and ab initio calculations

    NASA Astrophysics Data System (ADS)

    Dakkouri, Marwan; Grosser, Martin

    2002-06-01

    As a continuation of our systematic investigation of the effect of substituents on the ring geometry and dynamics in silacyclobutanes and in order to explore the role of the silicon atom as a mediator for electronic interactions between the attached fragments, we studied the molecular structure of 1,1-diethynylsilacyclobutane (DESCB) by means of gas-phase electron diffraction and ab initio calculations. The structural refinement of the electron diffraction data yielded the following bond lengths ( ra) and bond angles (uncertainties are 3σ): r( Si- C)=1.874(2) Å, r( Si- C)=1.817(1) Å, r(- C C-)=1.209(1) Å, r( C- C)=1.563(2) Å, ∠(C-Si-C)=79.2(6)°, ∠(C-Si-C)=106.5(6)°. The geminal Si-CC moieties were found to be bent outwards by 3.1(15)° and the puckering angle was determined to be 30.0(15)°. The evidently short Si-C bond length, which was also reproduced by the ab initio calculations, could be rationalized as being the consequence of the electronic interaction between the outer π charges of the triple bond and the 3pπ orbitals at the silicon atom. It is also likely that the conjugation of the geminal ethynyl groups leads to an enhancement of this bond contraction. Electrostatic interactions and the subsequent reduction of the covalent radius of the silicon atom may also contribute to this bond shortening. It has been found that the endocyclic Si-C bond length fits nicely within a scheme describing a monotonous decrease of the Si-C bond length with the increase of the electronegativity of the substituent in various geminally substituted silacyclobutanes. A series of related silacyclobutanes and acyclic diethynylsilanes have been studied by applying various ab initio methods and their optimized structures were compared to the structure of DESCB. Among these compounds are 1,1-dicyanosilacyclobutane (DCYSCB), which is isoelectronic to DESCB, 1,1-diethynylcyclobutane (DECB) which is isovalent to DESCB, monoethynylsilacyclobutane (MESCB

  7. 0.22 THz wideband sheet electron beam traveling wave tube amplifier: Cold test measurements and beam wave interaction analysis

    SciTech Connect

    Baig, Anisullah; Gamzina, Diana; Barchfeld, Robert; Domier, Calvin; Barnett, Larry R.; Luhmann, Neville C. Jr.

    2012-09-15

    In this paper, we describe micro-fabrication, RF measurements, and particle-in-cell (PIC) simulation modeling analysis of the 0.22 THz double-vane half period staggered traveling wave tube amplifier (TWTA) circuit. The TWTA slow wave structure comprised of two sections separated by two sever ports loaded by loss material, with integrated broadband input/output couplers. The micro-metallic structures were fabricated using nano-CNC milling and diffusion bonded in a three layer process. The 3D optical microscopy and SEM analysis showed that the fabrication error was within 2-3 {mu}m and surface roughness was measured within 30-50 nm. The RF measurements were conducted with an Agilent PNA-X network analyzer employing WR5.1 T/R modules with a frequency range of 178-228 GHz. The in-band insertion loss (S{sub 21}) for both the short section and long section (separated by a sever) was measured as {approx}-5 dB while the return loss was generally around {approx}-15 dB or better. The measurements matched well with the S-matrix simulation analysis that predicted a 3 dB bandwidth of {approx}45 GHz with an operating frequency at 220 GHz. However, the measured S{sub 21} was {approx}3 dB less than the design values, and is attributed to surface roughness and alignment issues. The confirmation measurements were conducted over the full frequency band up to 270 GHz employing a backward wave oscillator (BWO) scalar network analyzer setup employing a BWO in the frequency range 190 GHz-270 GHz. PIC simulations were conducted for the realistic TWT output power performance analysis with incorporation of corner radius of 127 {mu}m, which is inevitably induced by nano-machining. Furthermore, the S{sub 21} value in both sections of the TWT structure was reduced to correspond to the measurements by using a degraded conductivity of 10% International Annealed Copper Standard. At 220 GHz, for an elliptic sheet electron beam of 20 kV and 0.25 A, the average output power of the tube was predicted

  8. 0.22 THz wideband sheet electron beam traveling wave tube amplifier: Cold test measurements and beam wave interaction analysis

    NASA Astrophysics Data System (ADS)

    Baig, Anisullah; Gamzina, Diana; Barchfeld, Robert; Domier, Calvin; Barnett, Larry R.; Luhmann, Neville C.

    2012-09-01

    In this paper, we describe micro-fabrication, RF measurements, and particle-in-cell (PIC) simulation modeling analysis of the 0.22 THz double-vane half period staggered traveling wave tube amplifier (TWTA) circuit. The TWTA slow wave structure comprised of two sections separated by two sever ports loaded by loss material, with integrated broadband input/output couplers. The micro-metallic structures were fabricated using nano-CNC milling and diffusion bonded in a three layer process. The 3D optical microscopy and SEM analysis showed that the fabrication error was within 2-3 μm and surface roughness was measured within 30-50 nm. The RF measurements were conducted with an Agilent PNA-X network analyzer employing WR5.1 T/R modules with a frequency range of 178-228 GHz. The in-band insertion loss (S21) for both the short section and long section (separated by a sever) was measured as ˜-5 dB while the return loss was generally around ˜-15 dB or better. The measurements matched well with the S-matrix simulation analysis that predicted a 3 dB bandwidth of ˜45 GHz with an operating frequency at 220 GHz. However, the measured S21 was ˜3 dB less than the design values, and is attributed to surface roughness and alignment issues. The confirmation measurements were conducted over the full frequency band up to 270 GHz employing a backward wave oscillator (BWO) scalar network analyzer setup employing a BWO in the frequency range 190 GHz-270 GHz. PIC simulations were conducted for the realistic TWT output power performance analysis with incorporation of corner radius of 127 μm, which is inevitably induced by nano-machining. Furthermore, the S21 value in both sections of the TWT structure was reduced to correspond to the measurements by using a degraded conductivity of 10% International Annealed Copper Standard. At 220 GHz, for an elliptic sheet electron beam of 20 kV and 0.25 A, the average output power of the tube was predicted to be reduced from 90 W (for ideal

  9. An experimental and ab initio study of the electronic spectrum of the jet-cooled F{sub 2}BO free radical

    SciTech Connect

    Grimminger, Robert; Clouthier, Dennis J.; Sheridan, Phillip M.

    2014-04-28

    We have studied the B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} laser-induced fluorescence (LIF) spectrum of the jet-cooled F{sub 2}BO radical for the first time. The transition consists of a strong 0{sub 0}{sup 0} band at 446.5 nm and eight weak sequence bands to shorter wavelengths. Single vibronic level emission spectra obtained by laser excitation of individual levels of the B{sup ~} state exhibit two electronic transitions: a very weak, sparse B{sup ~}–X{sup ~} band system in the 450–500 nm region and a stronger, more extensive set of B{sup ~} {sup 2}A{sub 1}–A{sup ~} {sup 2}B{sub 1} bands in the 580–650 nm region. We have also performed a series of high level ab initio calculations to predict the electronic energies, molecular structures, vibrational frequencies, and rotational and spin-rotation constants in the X{sup ~} {sup 2}B{sub 2}, A{sup ~2}B{sub 1} and B{sup ~} {sup 2}A{sub 1} electronic states as an aid to the analysis of the experimental data. The theoretical results have been used as input for simulations of the rotationally resolved B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} 0{sub 0}{sup 0} LIF band and Franck-Condon profiles of the LIF and single vibronic level emission spectra. The agreement between the simulations obtained with purely ab initio parameters and the experimental spectra validates the geometries calculated for the ground and excited states and the conclusion that the radical has C{sub 2v} symmetry in the X{sup ~}, A{sup ~}, and B{sup ~} states. The spectra provide considerable new information about the vibrational energy levels of the X{sup ~} and A{sup ~} states, but very little for the B{sup ~} state, due to the very restrictive Franck-Condon factors in the LIF spectra.

  10. An ab initio study of the structural, elastic, electronic and optical properties of the newly synthesized nitridoaluminate LiCaAlN2

    NASA Astrophysics Data System (ADS)

    Haddadi, K.; Bouhemadou, A.; Bin-Omran, S.; Maabed, S.; Khenata, R.

    2015-01-01

    The structural parameters, elastic constants, electronic structure and optical properties of the recently reported monoclinic quaternary nitridoaluminate LiCaAlN2 are investigated in detail using the ab initio plane-wave pseudopotential method within the generalized gradient approximation. The calculated equilibrium structural parameters are in excellent agreement with the experimental data, which validate the reliability of the applied theoretical method. The chemical and structural stabilities of LiCaAlN2 are confirmed by calculating the cohesion energy and enthalpy of formation. Chemical band stiffness is calculated to explain the pressure dependence of the lattice parameters. Through the band structure calculation, LiCaAlN2 is predicted to be an indirect band gap of 2.725 eV. The charge-carrier effective masses are estimated from the band structure dispersions. The frequency-dependent dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity coefficient and electron energy loss function spectra are calculated for polarized incident light in a wide energy range. Optical spectra exhibit a noticeable anisotropy. Single-crystal and polycrystalline elastic constants and related properties, including isotropic sound velocities and Debye temperatures, are numerically estimated. The calculated elastic constants and elastic compliances are used to analyse and visualize the elastic anisotropy of LiCaAlN2. The calculated elastic constants demonstrate the mechanical stability and brittle behaviour of the considered material.

  11. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

    SciTech Connect

    Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; Martínez, Todd J.; Gordon, Mark S.

    2014-10-20

    This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitation on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.

  12. A study on configuration-activity relationship of diamminedichloroplatinum (II) by the pseudopotential valence electron-only ab initio calculation method.

    PubMed

    Chen, K X; Wu, J A; Ji, R Y

    1987-09-01

    We investigated the cis- and trans-isomers of Pt(NH3)2Cl2 and [Pt(NH3)2]2+ using a quantum chemical non-empirical calculation method, the pseudopotential valence electron-only ab initio method. The electronic structure and electrostatic potential counter maps were in turn determined through the wave functions so obtained. There was a sharp difference between the dipole moments of the cis- and trans-isomers. The electrostatic counter maps of the isomers also had remarkably different features. Based on the interaction between the platinum (II) coordination compound and the base pairs of nucleic acid, the difference in antitumour activity of the isomeric compounds was discussed. It is pointed out that the key factor for antitumour activity is that the platinum (II) coordination compound must be mutually complementary with the target acceptor in both configuration and bonding activity. This mutual-complementary requirement includes a bonding ability of the platinum complex with two negative centers in DNA, so as to form an intrastrand crosslink with two neighbouring guanines.

  13. Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

    NASA Astrophysics Data System (ADS)

    Jezierski, Andrzej; Szytuła, Andrzej

    2016-02-01

    The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in a good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier-Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0

  14. Tunable electronic and magnetic properties of a MoS2 monolayer with vacancies under elastic planar strain: Ab initio study

    NASA Astrophysics Data System (ADS)

    Salami, N.; Shokri, A. A.; Elahi, S. M.

    2016-03-01

    Electronic and magnetic properties of a molybdenum disulfide (MoS2) monolayer with some intrinsic and extrinsic vacancies are investigated using ab initio method in the presence of planar strain distributions. The calculations are carried out within the density functional theory (DFT) as implemented in SIESTA package. By using fully relaxed structures and applying a full spin-polarized description to the system, we concentrate on created magnetic moment due to the vacancies under different planar strains. The results show that the extrinsic MoS6 vacancy induces a net magnetic moment of 6.00 μB per supercell. Also, it is found that the pure MoS2 monolayer for the most cases does not show any magnetic properties under the planar strain. While the net magnetic moment of MoS2 monolayer with the vacancies enhances as the planar tensile strain is applied. The tunable magnetic moment of MoS2 monolayer may be utilized for the development of spintronic and flexible electronic nano-devices.

  15. Ab initio study on the effect of structural relaxation on the electronic and optical properties of P-doped Si nanocrystals

    SciTech Connect

    Pi, Xiaodong; Ni, Zhenyi; Yang, Deren E-mail: christophe.delerue@isen.fr; Delerue, Christophe E-mail: christophe.delerue@isen.fr

    2014-11-21

    In contrast to the conventional doping of bulk silicon (Si), the doping of Si nanocrystals (NCs) that are often smaller than 5 nm in diameter may lead to serious structural changes. Since the electronic and optical properties of Si NCs are intimately associated with their structures, it is critical to understand how doping impacts the structures of Si NCs. By means of ab initio calculation we now compare 1.4 nm phosphorus (P)-doped Si NCs without structural relaxation and those with structural relaxation. Structural changes induced by structural relaxation are manifested by the stretching and compressing of bonds and apparent variations in bond angles. With the increase of the concentration of P structural changes induced by structural relaxation become more serious. It is found that structural relaxation makes differences in the energy-level schemes of P-doped Si NCs. Structural relaxation also causes the binding energy of an electron in a P-doped Si NC to more significantly increase as the concentration of P increases. With the increase of the concentration of P structural relaxation leads to more pronounced changes in the optical absorption of P-doped Si NCs.

  16. Ab initio investigation of the electronic, lattice dynamic and thermodynamic properties of ScCd intermetallic alloy

    NASA Astrophysics Data System (ADS)

    Adetunji, B. I.; Olayinka, A. S.; Fashae, J. B.; Ozebo, V. C.

    2016-08-01

    The electronic structures, lattice dynamics and thermodynamic properties of rare-earth intermetallic ScCd alloy are studied by the first-principles plane-wave pseudopotential method within the generalized gradient approximation in the framework of density functional pertubation theory. The band structure, density of states, phonon dispersion frequencies, vibrational free energy Fvib, specific heat capacity CV and entropy are studied between 0 K and 1500 K. Finally, using the calculated phonon density of states, the thermodynamic properties are determined within the quasi-harmonic approximation and a value of 47.9 (J/molṡK) at 300 K for specific heat capacity of ScCd is predicted.

  17. B28: the smallest all-boron cage from an ab initio global search

    NASA Astrophysics Data System (ADS)

    Zhao, Jijun; Huang, Xiaoming; Shi, Ruili; Liu, Hongsheng; Su, Yan; King, R. Bruce

    2015-09-01

    Our ab initio global searches reveal the lowest-energy cage for B28, which is built from two B12 units and prevails over the competing structural isomers such as planar, bowl, and tube. This smallest boron cage extends the scope of all-boron fullerene and provides a new structural motif of boron clusters and nanostructures.Our ab initio global searches reveal the lowest-energy cage for B28, which is built from two B12 units and prevails over the competing structural isomers such as planar, bowl, and tube. This smallest boron cage extends the scope of all-boron fullerene and provides a new structural motif of boron clusters and nanostructures. Electronic supplementary information (ESI) available: Planar isomer structures of B28 and spatial distributions of front molecular orbitals. See DOI: 10.1039/c5nr04034e

  18. Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian.

    PubMed

    Nenov, Artur; Rivalta, Ivan; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco

    2014-02-20

    Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been recently extended to the optical domain in the ultraviolet (UV) spectral region. UV-active aromatic side chains can thus be used as local highly specific markers for tracking dynamics and structural rearrangements of proteins. Here we demonstrate that 2D electronic spectra of a model proteic system, a tetrapeptide with two aromatic side chains, contain enough structural information to distinguish between two different configurations with distant and vicinal side chains. For accurate simulations of the 2DUV spectra in solution, we combine a quantum mechanics/molecular mechanics approach based on wave function methods, accounting for interchromophores coupling and environmental effects, with nonlinear response theory. The proposed methodology reveals effects, such as charge transfer between vicinal aromatic residues that remain concealed in conventional exciton Hamiltonian approaches. Possible experimental setups are discussed, including multicolor experiments and signal manipulation techniques for limiting undesired background contributions and enhancing 2DUV signatures of specific electronic couplings.

  19. An ab initio study on electronic and magnetic properties of Cr, V doped Cd and Zn nitrides for spintronic applications

    NASA Astrophysics Data System (ADS)

    Sirajuddeen, M. Mohamed Sheik; Banu, I. B. Shameem

    2016-05-01

    The half-metallic ferromagnetic property of Cr, V doped CdN and ZnN has been investigated by the electronic band structure calculations using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The host compounds of CdN and ZnN were doped with Cr and V in the concentration of 37.5% to replace Cd and Zn atoms. The compounds CdN and ZnN doped with Cr are found to exhibit half-metallic ferromagnetism and the results are compared in GGA and GGA+U (Hubbard) method. In this present work, electronic band structure, density of states, magnetic properties and spin polarization were studied. The p-d hybridization in the doped transition metal-d bands and N-p bands that causes exchange splitting was discussed to bring out the differences in the half-metallic character of the doped compounds. The degree of half-metallic nature in terms of spin polarizations has been predicted for Cr-doped CdN and ZnN. The calculated magnetic moments for the doped compounds are found to increase with the increase in Hubbard potential U for Cr-doped compounds. The Cr-doped CdN and ZnN are found to exhibit direct band gap in spin down direction.

  20. Hydrogen effect on electronic and magnetic properties of Cd1-xMnxTe: Ab initio study

    NASA Astrophysics Data System (ADS)

    Larabi, A.; Merad, G.; Abdelaoui, I.; Sari, A.

    2016-07-01

    Hydrogen effect on electronic and magnetic properties of diluted magnetic semiconductor (DMS) Cd1-xMnxTe for x composition of 0.125 has been investigated using the projected augmented wave (PAW) based on density functional theory (DFT) formalism within the generalized gradient approximation (GGA). The results show that the Mn dopant is spin-polarized with magnetic moment of 4.189 μB per Mn atom at x≈0.125. The calculated formation energies indicate that the hydrogen is not stable in CdTe and the lowest energy position for H is at the Cd-Mn bond center in Cd0.875Mn0.125Te. We find also that the existence of interstitial hydrogen decreases the magnetic moment of Cd0.875Mn0.125Te diluted magnetic semiconductor. From the calculated density of state, we observed that the presence of hydrogen does not cause a change in electronic properties of Cd0.875Mn0.125Te.

  1. Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

    NASA Astrophysics Data System (ADS)

    Song, Li; Shan-Jun, Chen; Yan, Chen; Peng, Chen

    2016-03-01

    The SF radical and its singly charged cation and anion, SF+ and SF-, have been investigated on the MRCI/aug-cc-pVXZ (X = Q, 5, 6) levels of theory with Davidson correction. Both the core-valence correlation and the relativistic effect are considered. The extrapolating to the complete basis set (CBS) limit is adopted to remove the basis set truncation error. Geometrical parameters, potential energy curves (PECs), vibrational energy levels, spectroscopic constants, ionization potentials, and electron affinities of the ground electronic state for all these species are obtained. The information with respect to molecular characteristics of the SFn (n = -1, 0, +1) systems derived in this work will help to extend our knowledge and to guide further experimental or theoretical researches. Project supported by the National Natural Science Foundation of China (Grant Nos. 11304023 and 11447172), the Young and Middle-Aged Talent of Education Burea of Hubei Province, China (Grant No. Q20151307), and the Yangtze Youth Talents Fund of Yangtze University, China (Grant No. 2015cqr21).

  2. Electronic and magnetic properties of TbNi4Si: Ab initio calculations, mean field approximation and Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Bensadiq, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

    2016-09-01

    Using the density functional theory, the electronic structure; density of states, band structure and exchange couplings of Tb Ni4 Si compound have been investigated. Magnetic and magnetocaloric properties of this material have been studied using Monte Carlo Simulation (MCS) and Mean Field Approximation (MFA) within a three dimensional Ising model. We calculated the isothermal magnetic entropy change, adiabatic temperature change and relative cooling power (RCP) for different external magnetic field and temperature. The highest obtained isothermal magnetic entropy change is of -14.52 J kg-1 K-1 for a magnetic field of H=4 T. The adiabatic temperature reaches a maximum value equal to 3.7 K and the RCP maximum value is found to be 125.12 J kg-1 for a field magnetic of 14 T.

  3. Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSE.

    PubMed

    Shields, Ashley E; van Mourik, Tanja

    2007-12-20

    We establish that routine B3LYP and MP2 methods give qualitatively wrong conformations for flexible organic systems containing pi systems and that recently developed methods can overcome the known inadequacies of these methods. This is illustrated for a molecule (a conformer of the Tyr-Gly dipeptide) for which B3LYP/6-31+G(d) and MP2/6-31+G(d) geometry optimizations yield strikingly different structures [Mol. Phys. 2006, 104, 559-570]: MP2 predicts a folded "closed-book" conformer with the glycine residue located above the tyrosine ring, whereas B3LYP predicts a more open conformation. By employing different levels of theory, including the local electron correlation methods LMP2 (local MP2) and LCCSD(T0) (local coupled cluster with single, double, and noniterative local triple excitations) and large basis sets (aug-cc-pVnZ, n=D, T, Q), it is shown that the folded MP2 minimum is an artifact caused by large intramolecular BSSE (basis set superposition error) effects in the MP2/6-31+G(d) calculations. The B3LYP functional gives the correct minimum, but the potential energy apparently rises too steeply when the glycine and tyrosine residues approach each other, presumably due to missing dispersion effects in the B3LYP calculations. The PWB6K and M05-2X functionals, designed to give good results for weak interactions, remedy this to some extent. The reduced BSSE in the LMP2 calculations leads to faster convergence with increasing basis set quality, and accurate results can be obtained with smaller basis sets as compared to canonical MP2. We propose LMP2 as a suitable method to study interactions with pi-electron clouds.

  4. Ab-initio study on electronic and magnetic properties of (Ga,Co) co-doped ZnO

    NASA Astrophysics Data System (ADS)

    González-García, A.; Mendoza-Estrada, V.; López-Pérez, W.; Pinilla-Castellanos, C.; González-Hernández, R.

    2016-08-01

    Using first-principles calculations based on density functional theory within GGA formalism, we have studied the electronic structure and magnetic properties of (Ga,Co) co-doped ZnO system. The effect of impurity distances on ferromagnetic and antiferromagnetic ground state in Co0.056Zn0.944O has been studied. For the closest Co-Co distance, a ferromagnetic ground state with total magnetic moment of ∼⃒3.00μB per Co atom has been found. The electronic structure also displays a nearly halfmetallic order. Conversely, for the farthest Co-Co distance an antiferromagnetic ground state was found for Co0.056Zn0.944O. When Zn2+ ions are replaced by Ga ions in Co0.056Zn0.944O, the new (Ga,Co) co-doped ZnO system is more energetically stable. It has also been found that Ga-doping reduces the Co0.056Zn0.944O band gap due to the sp-d exchange interactions, which is in good agreement with the experimental data. Moreover, the Ga-doping changes the nearly halmetallic order of Co0.056Zn0944O to metallic. Results also show that Ga0.029Co0.056Zn0.915O is still ferromagnetic with a total magnetic moment of ∼⃒3.00μB per Co atom. It was also found that the ferromagnetic ground state in (Ga,Co) co-doped ZnO vanishes as Ga concentration increases.

  5. Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te)

    SciTech Connect

    Sharma, Sheetal; Verma, A.S.; Jindal, V.K.

    2014-05-01

    Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX{sub 2} (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te). In this study, we have used the accurate full potential linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 33}, C{sub 44} and C{sub 66}). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures.

  6. Ab initio calculations of structural, electronic, optical and thermodynamic properties of alkaline earth tellurides BaxSr1-XTe

    NASA Astrophysics Data System (ADS)

    Bahloul, B.; Bentabet, A.; Amirouche, L.; Bouhadda, Y.; Bounab, S.; Deghfel, B.; Fenineche, N.

    2014-03-01

    Structural, electronic and thermodynamic properties of SrTe and BaTe compounds and their ternary mixed crystals BaxSr1-xTe in the rock-salt structure have been studied with density functional theory (DFT), whereas the optical properties have been obtained by using empirical methods such as the modified Moss relation. The exchange-correlation potential was calculated using the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and the local density approximation (LDA) of Teter-Pade (TP). In the present work, we used the virtual-crystal approximation (VCA) to study the effect of composition (x). The calculated lattice parameters at equilibrium volume and the bulk modulus for x=0 and x=1 are in good agreement with the literature data. Furthermore, the BaxSr1-xTe alloys are found to be an indirect band gap semiconductor. In addition, we have also predicted the heat capacities (CV), the entropy(S), the internal energy (U) and the Helmholtz free energy (F) of the parent compounds SrTe and BaTe.

  7. Ab initio quantum Monte Carlo simulations of the uniform electron gas without fixed nodes: The unpolarized case

    NASA Astrophysics Data System (ADS)

    Dornheim, T.; Groth, S.; Schoof, T.; Hann, C.; Bonitz, M.

    2016-05-01

    In a recent publication [S. Groth et al., Phys. Rev. B 93, 085102 (2016), 10.1103/PhysRevB.93.085102], we have shown that the combination of two complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo [T. Schoof et al., Phys. Rev. Lett. 115, 130402 (2015), 10.1103/PhysRevLett.115.130402] and permutation blocking path integral Monte Carlo [T. Dornheim et al., New J. Phys. 17, 073017 (2015), 10.1088/1367-2630/17/7/073017], allows for the accurate computation of thermodynamic properties of the spin-polarized uniform electron gas over a wide range of temperatures and densities without the fixed-node approximation. In the present work, we extend this concept to the unpolarized case, which requires nontrivial enhancements that we describe in detail. We compare our simulation results with recent restricted path integral Monte Carlo data [E. W. Brown et al., Phys. Rev. Lett. 110, 146405 (2013), 10.1103/PhysRevLett.110.146405] for different energy contributions and pair distribution functions and find, for the exchange correlation energy, overall better agreement than for the spin-polarized case, while the separate kinetic and potential contributions substantially deviate.

  8. Role of strain on electronic and mechanical response of semiconducting transition-metal dichalcogenide monolayers: An ab-initio study

    SciTech Connect

    Guzman, David M.; Strachan, Alejandro

    2014-06-28

    We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX{sub 2} (M  =  Mo, W, Sn, Hf and X  =  S, Se, Te) based on 2H and 1T structures using fully relativistic first principles calculations based on density functional theory. We focus on the role of strain on the band structure and band alignment across the series of materials. We find that strain has a significant effect on the band gap; a biaxial strain of 1% decreases the band gap in the 2H structures, by as a much as 0.2  eV in MoS{sub 2} and WS{sub 2}, while increasing it for the 1T cases. These results indicate that strain is a powerful avenue to modulate their properties; for example, strain enables the formation of, otherwise impossible, broken gap heterostructures within the 2H class. These calculations provide insight and quantitative information for the rational development of heterostructures based on this class of materials accounting for the effect of strain.

  9. Electronic, optical and thermal properties of TiCr2 and TiMn2 by ab initio simulations

    NASA Astrophysics Data System (ADS)

    Ali, M. S.; Roknuzzaman, M.; Parvin, R.; Islam, A. K. M. A.; Ostrikov, K.

    2015-10-01

    A theoretical study of TiX2 (X = Cr, Mn) with C14 Laves phase compounds has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The electronic properties (Fermi surface and charge density) have been calculated and analyzed. The optical characteristics (dielectric functions, absorption spectrum, conductivity, energy-loss spectrum and reflectivity) are calculated and discussed. The calculated large positive static dielectric constant indicates good dielectric properties. The reflectivity of TiX2 (X = Cr, Mn) is high in the IR-Visible-UV region up to ˜13 eV showing promise as a good solar heating barrier material. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats and thermal expansion coefficient are obtained for T = 1200 K and P = 50 GPa through quasi-harmonic Debye model with phononic effects. Fermi surface, optical and thermodynamic properties are very important for practical applications of the materials in optical and other devices.

  10. Transmission electron microscopy and ab initio calculations to relate interfacial intermixing and the magnetism of core/shell nanoparticles

    SciTech Connect

    Chi, C.-C.; Hsiao, C.-H.; Ouyang, Chuenhou; Skoropata, E.; Lierop, J. van

    2015-05-07

    Significant efforts towards understanding bi-magnetic core-shell nanoparticles are underway currently as they provide a pathway towards properties unavailable with single-phased systems. Recently, we have demonstrated that the magnetism of γ-Fe2O3/CoO core-shell nanoparticles, in particular, at high temperatures, originates essentially from an interfacial doped iron-oxide layer that is formed by the migration of Co{sup 2+} from the CoO shell into the surface layers of the γ-Fe2O3 core [Skoropata et al., Phys. Rev. B 89, 024410 (2014)]. To examine directly the nature of the intermixed layer, we have used high-resolution transmission electron microscopy (HRTEM) and first-principles calculations to examine the impact of the core-shell intermixing at the atomic level. By analyzing the HRTEM images and energy dispersive spectra, the level and nature of intermixing was confirmed, mainly as doping of Co into the octahedral site vacancies of γ-Fe2O3. The average Co doping depths for different processing temperatures (150 °C and 235 °C) were 0.56 nm and 0.78 nm (determined to within 5% through simulation), respectively, establishing that the amount of core-shell intermixing can be altered purposefully with an appropriate change in synthesis conditions. Through first-principles calculations, we find that the intermixing phase of γ-Fe2O3 with Co doping is ferromagnetic, with even higher magnetization as compared to that of pure γ-Fe2O3. In addition, we show that Co doping into different octahedral sites can cause different magnetizations. This was reflected in a change in overall nanoparticle magnetization, where we observed a 25% reduction in magnetization for the 235 °C versus the 150 °C sample, despite a thicker intermixed layer.

  11. Ruggedized electronographic tube development

    NASA Technical Reports Server (NTRS)

    Nevin, S.

    1981-01-01

    Because of their glass components and lack of far ultraviolet sensitivity, currently available Spectracons are not suited for rocket launch. Technology developed for second generation image tubes and for magnetically focused image tubes can be applied to improve the optical and mechanical properties of these magnetically focused electronographic tubes whose 40 kilovolt signal electrons exit a 4-micrometer thick mica window and penetrate a photographic recording emulsion.

  12. Structure, energetics, and electronic properties of the surface of a promoted MoS{sub 2} catalyst: An ab initio local density functional study

    SciTech Connect

    Raybaud, P.; Hafner, J.; Kresse, G.; Kasztelan, S.; Toulhoat, H.

    2000-02-15

    The determination of the local structure of cobalt- or nickel-promoted MoS{sub 2}-based hydrodesulfurization catalysts is of interest for understanding the mechanism leading to an increased activity brought by cobalt or nickel, the so-called synergetic effect. For that reason, the authors carried out ab initio calculations using density functional theory under the generalized gradient approximation for periodic systems. The edge substitution model emerges as the most stable structure and provides an excellent agreement with local structures experimentally determined on real catalysts by in situ extended X-ray absorption fine structure. The authors studied the absorption of sulfur on the active edge surface of the promoted MoS{sub 2} catalyst and determined the equilibrium coverage under sulfiding conditions. It is demonstrated that the incorporation of promoter atoms has a strong influence on the sulfur-metal bond energy at the surface and in particular leads to a reduction of the equilibrium S coverage of the active metal sites. A comparative study on the effects of Co, Ni, and Cu atoms as promoters was performed. Detailed results on the surface electronic structure of promoted MoS{sub 2} are presented.

  13. Ab initio investigation of the structural, electronic, magnetic and optical properties of the perovskite TlMnX3 (X = F, Cl) compounds

    NASA Astrophysics Data System (ADS)

    Hamioud, Farida; Alghamdi, Ghadah S.; Al-Omari, Saleh; Mubarak, A. A.

    2016-03-01

    We have performed ab initio investigation of some physical properties of the perovskite TlMnX3 (X = F, Cl) compounds using the full-potential linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) is employed as exchange-correlation potential. The calculated lattice constant and bulk modulus agree with previous studies. Both compounds are found to be elastically stable. TlMnF3 and TlMnCl3 are classified as anisotropic and ductile compounds. The calculations of the band structure of the studied compounds showed the semiconductor behavior with the indirect (M-X) energy gap. Both compounds are classified as a ferromagnetic due to the integer value of the total magnetic moment of the compounds. The different optical spectra are calculated from the real and the imaginary parts of the dielectric function and connected to the electronic structure of the compounds. The static refractive index n(0) is inversely proportional to the energy bandgap of the two compounds. Beneficial optics technology applications are predicted based on the optical spectra.

  14. Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin.

    PubMed

    Tuna, Deniz; Udvarhelyi, Anikó; Sobolewski, Andrzej L; Domcke, Wolfgang; Domratcheva, Tatiana

    2016-04-14

    Eumelanin is a naturally occurring skin pigment which is responsible for developing a suntan. The complex structure of eumelanin consists of π-stacked oligomers of various indole derivatives, such as the monomeric building block 5,6-dihydroxyindole (DHI). In this work, we present an ab initio wave-function study of the absorption behavior of DHI oligomers and of doubly and triply π-stacked species of these oligomers. We have simulated the onset of the electronic absorption spectra by employing the MP2 and the linear-response CC2 methods. Our results demonstrate the effect of an increasing degree of oligomerization of DHI and of an increasing degree of π-stacking of DHI oligomers on the onset of the absorption spectra and on the degree of red-shift toward the visible region of the spectrum. We find that π-stacking of DHI and its oligomers substantially red-shifts the onset of the absorption spectra. Our results also suggest that the optical properties of biological eumelanin cannot be simulated by considering the DHI building blocks alone, but instead the building blocks indole-semiquinone and indole-quinone have to be considered as well. This study contributes to advancing the understanding of the complex photophysics of the eumelanin biopolymer. PMID:27005558

  15. Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin.

    PubMed

    Tuna, Deniz; Udvarhelyi, Anikó; Sobolewski, Andrzej L; Domcke, Wolfgang; Domratcheva, Tatiana

    2016-04-14

    Eumelanin is a naturally occurring skin pigment which is responsible for developing a suntan. The complex structure of eumelanin consists of π-stacked oligomers of various indole derivatives, such as the monomeric building block 5,6-dihydroxyindole (DHI). In this work, we present an ab initio wave-function study of the absorption behavior of DHI oligomers and of doubly and triply π-stacked species of these oligomers. We have simulated the onset of the electronic absorption spectra by employing the MP2 and the linear-response CC2 methods. Our results demonstrate the effect of an increasing degree of oligomerization of DHI and of an increasing degree of π-stacking of DHI oligomers on the onset of the absorption spectra and on the degree of red-shift toward the visible region of the spectrum. We find that π-stacking of DHI and its oligomers substantially red-shifts the onset of the absorption spectra. Our results also suggest that the optical properties of biological eumelanin cannot be simulated by considering the DHI building blocks alone, but instead the building blocks indole-semiquinone and indole-quinone have to be considered as well. This study contributes to advancing the understanding of the complex photophysics of the eumelanin biopolymer.

  16. Ab initio MO study on equilibrium bond distance between Fe and pyridine in bis(pyridine)(porphinato) iron for various electronic states

    NASA Astrophysics Data System (ADS)

    Saito, Minoru; Kashiwagi, Hiroshi

    1985-04-01

    For bis(pyridine)(porphinato) iron [FeP(py)2], a correlation between the iron electronic state and the equilibrium Fe-Npy distance was investigated. Potential energy curves as a function of the Fe-Npy distance were calculated for low-spin, intermediate-spin, and high-spin states of the ferric and ferrous ions by the ab initio SCF MO method. The equilibrium Fe-Npy distances were obtained from the potential curves. The values obtained for the ferric low-spin and high-spin states were in good agreement with the experimental values for Fe(III)(OEP)(3-Clpy)2 within the differences, ±0.05 Å. The following significant features were found. The equilibrium distance is elongated by the occupation of the 3dz2 orbital and is shortened by the oxidation of the iron atom. The distance and the force constant for the symmetrical py-Fe-py stretching are strongly correlated with the overlap population between the 3dz2 orbital and pyridine-nitrogen orbitals.

  17. HfO_2and ZrO2 : Comparison of Structures and Thermodynamic and Electronic Properties Based on Ab Initio Calculations and Experiment

    NASA Astrophysics Data System (ADS)

    Demkov, Alexander A.; Navrotsky, Alexandra

    2001-03-01

    The International Technology Roadmap for Semiconductors (ITRS) predicts that the strategy of scaling complementary metal-oxide-semiconductor (CMOS) devices will come to an abrupt end around the year 2012. The main reason for this will be the unacceptably high leakage current through the silicon dioxide gate with a thickness below 20 ÅFinding a gate insulator alternative to SiO2 has proven to be far from trivial. Hafnium and zirconium dioxides and silicates have been recently considered as gate dielectrics with intermediate dielectric constants. Hafnia and ziconia are important ceramic materials as well, and their phase relations are rather well studied. There is also interest in hafnia as a constituent of ceramic waste forms for plutonium, based on its refractory nature and high neutron absorption cross section. We use a combination of the ab-initio calculations and calorimetry to investigate thermodynamic and electronic properties of hafnia and zirconia. We describe the cubic to tetragonal phase transition in the fluorite structure by computing the total energy surface for zone-edge distortions correct to fourth order in the soft-mode displacement with the strain coupling renormalization included. We compare the two materials using some simple chemical concepts.

  18. Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

    DOE PAGES

    Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; Borden, Weston Thatcher; Piecuch, Piotr

    2015-12-09

    In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D4h-symmetric, 1,2,3,4-cyclobutanetetraone (C4O4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π(1A1g) state, the singlet 10π(1A1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π(1A1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π(1B2u) and 9π(3B2u), respectively, originating from single occupancy of the HOMO and LUMO. Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneraciesmore » in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π(3B2u) < 8π(1A1g) < 9π(1B2u) < 10π(1A1g) and that the 8π(1A1g) - 9π(3B2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.« less

  19. Electronic structure and mechanical properties of ternary ZrTaN alloys studied by ab initio calculations and thin-film growth experiments

    NASA Astrophysics Data System (ADS)

    Abadias, G.; Kanoun, M. B.; Goumri-Said, S.; Koutsokeras, L.; Dub, S. N.; Djemia, Ph.

    2014-10-01

    The structure, phase stability, and mechanical properties of ternary alloys of the Zr-Ta-N system are investigated by combining thin-film growth and ab initio calculations. Zr1-xTaxN films with 0≤x≤1 were deposited by reactive magnetron cosputtering in Ar +N2 plasma discharge and their structural properties characterized by x-ray diffraction. We considered both ordered and disordered alloys, using supercells and special quasirandom structure approaches, to account for different possible metal atom distributions on the cation sublattice. Density functional theory within the generalized gradient approximation was employed to calculate the electronic structure as well as predict the evolution of the lattice parameter and key mechanical properties, including single-crystal elastic constants and polycrystalline elastic moduli, of ternary Zr1-xTaxN compounds with cubic rocksalt structure. These calculated values are compared with experimental data from thin-film measurements using Brillouin light scattering and nanoindentation tests. We also study the validity of Vegard's empirical rule and the effect of growth-dependent stresses on the lattice parameter. The thermal stability of these Zr1-xTaxN films is also studied, based on their structural and mechanical response upon vacuum annealing at 850 °C for 3 h. Our findings demonstrate that Zr1-xTaxN alloys with Ta fraction 0.51⩽x⩽0.78 exhibit enhanced toughness, while retaining high hardness ˜30 GPa, as a result of increased valence electron concentration and phase stability tuning. Calculations performed for disordered or ordered structures both lead to the same conclusion regarding the mechanical behavior of these nitride alloys, in agreement with recent literature findings [H. Kindlund, D. G. Sangiovanni, L. Martinez-de-Olcoz, J. Lu, J. Jensen, J. Birch, I. Petrov, J. E. Greene, V. Chirita, and L. Hultman, APL Materials 1, 042104 (2013), 10.1063/1.4822440].

  20. Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory

    SciTech Connect

    Guedj, C.; Hung, L.; Sottile, F.; Zobelli, A.; Blaise, P.; Olevano, V.

    2014-12-01

    The effect of nanocrystal orientation on the energy loss spectra of monoclinic hafnia (m-HfO{sub 2}) is measured by high resolution transmission electron microscopy (HRTEM) and valence energy loss spectroscopy (VEELS) on high quality samples. For the same momentum-transfer directions, the dielectric properties are also calculated ab initio by time-dependent density-functional theory (TDDFT). Experiments and simulations evidence anisotropy in the dielectric properties of m-HfO{sub 2}, most notably with the direction-dependent oscillator strength of the main bulk plasmon. The anisotropic nature of m-HfO{sub 2} may contribute to the differences among VEELS spectra reported in literature. The good agreement between the complex dielectric permittivity extracted from VEELS with nanometer spatial resolution, TDDFT modeling, and past literature demonstrates that the present HRTEM-VEELS device-oriented methodology is a possible solution to the difficult nanocharacterization challenges given in the International Technology Roadmap for Semiconductors.

  1. The electronic and chemical structure of the a-B3CO0.5:Hy-to-metal interface from photoemission spectroscopy: implications for Schottky barrier heights.

    PubMed

    Driver, M Sky; Paquette, Michelle M; Karki, S; Nordell, B J; Caruso, A N

    2012-11-01

    The electronic and chemical structure of the metal-to-semiconductor interface was studied by photoemission spectroscopy for evaporated Cr, Ti, Al and Cu overlayers on sputter-cleaned as-deposited and thermally treated thin films of amorphous hydrogenated boron carbide (a-B(x)C:H(y)) grown by plasma-enhanced chemical vapor deposition. The films were found to contain ~10% oxygen in the bulk and to have approximate bulk stoichiometries of a-B(3)CO(0.5):H(y). Measured work functions of 4.7/4.5 eV and valence band maxima to Fermi level energy gaps of 0.80/0.66 eV for the films (as-deposited/thermally treated) led to predicted Schottky barrier heights of 1.0/0.7 eV for Cr, 1.2/0.9 eV for Ti, 1.2/0.9 eV for Al, and 0.9/0.6 eV for Cu. The Cr interface was found to contain a thick partial metal oxide layer, dominated by the wide-bandgap semiconductor Cr(2)O(3), expected to lead to an increased Schottky barrier at the junction and the formation of a space-charge region in the a-B(3)CO(0.5):H (y) layer. Analysis of the Ti interface revealed a thick layer of metal oxide, comprising metallic TiO and Ti (2)O (3), expected to decrease the barrier height. A thinner, insulating Al(2)O(3) layer was observed at the Al-to-a-B(3)CO(0.5):H(y) interface, expected to lead to tunnel junction behavior. Finally, no metal oxides or other new chemical species were evident at the Cu-to-a-B(3)CO(0.5):H(y) interface in either the core level or valence band photoemission spectra, wherein characteristic metallic Cu features were observed at very thin overlayer coverages. These results highlight the importance of thin-film bulk oxygen content on the metal-to-semiconductor junction character as well as the use of Cu as a potential Ohmic contact material for amorphous hydrogenated boron carbide semiconductor devices such as high-efficiency direct-conversion solid-state neutron detectors.

  2. TUBE TESTER

    DOEpatents

    Gittings, H.T. Jr.; Kalbach, J.F.

    1958-01-14

    This patent relates to tube testing, and in particular describes a tube tester for automatic testing of a number of vacuum tubes while in service and as frequently as may be desired. In it broadest aspects the tube tester compares a particular tube with a standard tube tarough a difference amplifier. An unbalanced condition in the circuit of the latter produced by excessive deviation of the tube in its characteristics from standard actuates a switch mechanism stopping the testing cycle and indicating the defective tube.

  3. Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

    NASA Astrophysics Data System (ADS)

    Tarighi Ahmadpour, Mahdi; Hashemifar, S. Javad; Rostamnejadi, Ali

    2016-07-01

    We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4-44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization. The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.

  4. Creating Two-Dimensional Electron Gas in Polar/Polar Perovskite Oxide Heterostructures: First-Principles Characterization of LaAlO3/A(+)B(5+)O3.

    PubMed

    Wang, Yaqin; Tang, Wu; Cheng, Jianli; Behtash, Maziar; Yang, Kesong

    2016-06-01

    By using first-principles electronic structure calculations, we explored the possibility of producing two-dimensional electron gas (2DEG) at the polar/polar (LaO)(+)/(BO2)(+) interface in the LaAlO3/A(+)B(5+)O3 (A = Na and K, B = Nb and Ta) heterostructures (HS). Unlike the prototype polar/nonpolar LaAlO3/SrTiO3 HS system where there exists a least film thickness of four LaAlO3 unit cells to have an insulator-to-metal transition, we found that the polar/polar LaAlO3/A(+)B(5+)O3 HS systems are intrinsically conducting at their interfaces without an insulator-to-metal transition. The interfacial charge carrier densities of these polar/polar HS systems are on the order of 10(14) cm(-2), much larger than that of the LaAlO3/SrTiO3 system. This is mainly attributed to two donor layers, i.e., (LaO)(+) and (BO2)(+) (B = Nb and Ta), in the polar/polar LaAlO3/A(+)B(5+)O3 systems, while only one (LaO)(+) donor layer in the polar/nonpolar LaAlO3/SrTiO3 system. In addition, it is expected that, due to less localized Nb 4d and Ta 5d orbitals with respect to Ti 3d orbitals, these LaAlO3/A(+)B(5+)O3 HS systems can exhibit potentially higher electron mobility because of their smaller electron effective mass than that in the LaAlO3/SrTiO3 system. Our results demonstrate that the electronic reconstruction at the polar/polar interface could be an alternative way to produce superior 2DEG in the perovskite-oxide-based HS systems. PMID:27160513

  5. Creating Two-Dimensional Electron Gas in Polar/Polar Perovskite Oxide Heterostructures: First-Principles Characterization of LaAlO3/A(+)B(5+)O3.

    PubMed

    Wang, Yaqin; Tang, Wu; Cheng, Jianli; Behtash, Maziar; Yang, Kesong

    2016-06-01

    By using first-principles electronic structure calculations, we explored the possibility of producing two-dimensional electron gas (2DEG) at the polar/polar (LaO)(+)/(BO2)(+) interface in the LaAlO3/A(+)B(5+)O3 (A = Na and K, B = Nb and Ta) heterostructures (HS). Unlike the prototype polar/nonpolar LaAlO3/SrTiO3 HS system where there exists a least film thickness of four LaAlO3 unit cells to have an insulator-to-metal transition, we found that the polar/polar LaAlO3/A(+)B(5+)O3 HS systems are intrinsically conducting at their interfaces without an insulator-to-metal transition. The interfacial charge carrier densities of these polar/polar HS systems are on the order of 10(14) cm(-2), much larger than that of the LaAlO3/SrTiO3 system. This is mainly attributed to two donor layers, i.e., (LaO)(+) and (BO2)(+) (B = Nb and Ta), in the polar/polar LaAlO3/A(+)B(5+)O3 systems, while only one (LaO)(+) donor layer in the polar/nonpolar LaAlO3/SrTiO3 system. In addition, it is expected that, due to less localized Nb 4d and Ta 5d orbitals with respect to Ti 3d orbitals, these LaAlO3/A(+)B(5+)O3 HS systems can exhibit potentially higher electron mobility because of their smaller electron effective mass than that in the LaAlO3/SrTiO3 system. Our results demonstrate that the electronic reconstruction at the polar/polar interface could be an alternative way to produce superior 2DEG in the perovskite-oxide-based HS systems.

  6. AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS

    SciTech Connect

    Turchi, P A

    2004-04-14

    Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the assessment of ab initio thermodynamics {acute a} la CALPHAD. It will be shown how these results can be used within CALPHAD to predict the equilibrium properties of multi-component alloys.

  7. Theoretical description of electronically excited vinylidene up to 10 eV: first high level ab initio study of singlet valence and Rydberg states.

    PubMed

    Boyé-Péronne, Séverine; Gauyacq, Dolores; Liévin, Jacques

    2014-11-01

    The first quantitative description of the Rydberg and valence singlet electronic states of vinylidene lying in the 0-10 eV region is performed by using large scale ab initio calculations. A deep analysis of Rydberg-valence interactions has been achieved thanks to the comprehensive information contained in the accurate Multi-Reference Configuration Interaction wavefunctions and an original population analysis highlighting the respective role played by orbital and state mixing in such interactions. The present theoretical approach is thus adequate for dealing with larger than diatomic Rydberg systems. The nine lowest singlet valence states have been optimized. Among them, some are involved in strong Rydberg-valence interactions in the region of the Rydberg state equilibrium geometry. The Rydberg states of vinylidene present a great similarity with the acetylene isomer, concerning their quantum defects and Rydberg molecular orbital character. As in acetylene, strong s-d mixing is revealed in the n = 3 s-d supercomplex. Nevertheless, unlike in acetylene, the close-energy of the two vinylidene ionic cores (2)A1 and (2)B1 results into two overlapped Rydberg series. These Rydberg series exhibit local perturbations when an accidental degeneracy occurs between them and results in avoided crossings. In addition, some Δl = 1 (s-p and p-d) mixings arise for some Rydberg states and are rationalized in term of electrostatic interaction from the electric dipole moment of the ionic core. The strongest dipole moment of the (2)B1 cationic state also stabilizes the lowest members of the n = 3 Rydberg series converging to this excited state, as compared to the adjacent series converging toward the (2)A1 ionic ground state. The overall energies of vinylidene Rydberg states lie above their acetylene counterpart. Finally, predictions for optical transitions in singlet vinylidene are suggested for further experimental spectroscopic characterization of vinylidene.

  8. An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO{sub 2} and XONO (X = Cl, Br, and I)

    SciTech Connect

    Peterson, Kirk A.; Francisco, Joseph S.

    2014-01-28

    A systematic ab initio treatment of the nitryl halides (XNO{sub 2}) and the cis- and trans- conformers of the halide nitrites (XONO), where X = Cl, Br, and I, have been carried out using highly correlated methods with sequences of correlation consistent basis sets. Equilibrium geometries and harmonic frequencies have been accurately calculated in all cases at the explicitly correlated CCSD(T)-F12b level of theory, including the effects of core-valence correlation for the former. Where experimental values are available for the equilibrium structures (ClNO{sub 2} and BrNO{sub 2}), the present calculations are in excellent agreement; however, the X-O distances are slightly too long by about 0.01 Å due to missing multireference effects. Accurate predictions for the iodine species are made for the first time. The vertical electronic excitation spectra have been calculated using equation-of-motion coupled cluster methods for the low-lying singlet states and multireference configuration interaction for both singlet and triplet states. The latter also included the effects of spin-orbit coupling to provide oscillator strengths for the ground state singlet to excited triplet transitions. While for ClNO{sub 2} the transitions to excited singlet states all occur at wavelengths shorter than 310 nm, there is one longer wavelength singlet transition in BrNO{sub 2} and two in the case of INO{sub 2}. The long wavelength tail in the XNO{sub 2} species is predicted to be dominated by transitions to triplet states. In addition to red-shifting from X = Cl to I, the triplet transitions also increase in oscillator strength, becoming comparable to many of the singlet transitions in the case of INO{sub 2}. Hence in particular, the latter species should be very photolabile. Similar trends are observed and reported for the halogen nitrites, many of which for the first time.

  9. Electronic structure investigations of 4-aminophthal hydrazide by UV-visible, NMR spectral studies and HOMO-LUMO analysis by ab initio and DFT calculations.

    PubMed

    Sambathkumar, K; Jeyavijayan, S; Arivazhagan, M

    2015-08-01

    Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for APH were also determined. PMID:25829160

  10. Experimental and ab Initio Study of Catena(bis(μ2-iodo)-6-methylquinoline-copper(I)) under Pressure: Synthesis, Crystal Structure, Electronic, and Luminescence Properties.

    PubMed

    Aguirrechu-Comerón, Amagoia; Hernández-Molina, Rita; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Rodríguez-Mendoza, Ulises R; Lavín, Vı́ctor; Angel, Ross J; Gonzalez-Platas, Javier

    2016-08-01

    Copper(I) iodine compounds can exhibit interesting mechanochromic and thermochromic luminescent properties with important technological applications. We report the synthesis and structure determination by X-ray diffraction of a new polymeric staircase copper(I) iodine compound catena(bis(μ2-iodo)-6-methylquinoline-copper(I), [C10H9CuIN]. The structure is composed of isolated polymeric staircase chains of copper-iodine coordinated to organic ligands through Cu-N bonds. High pressure X-ray diffraction to 6.45 GPa shows that the material is soft, with a bulk modulus K0 = 10.2(2)GPa and a first derivative K'0 = 8.1(3), typical for organometallic compounds. The unit-cell compression is very anisotropic with the stiffest direction [302] arising from a combination of the stiff CuI ladders and the shear of the planar quinolone ligands over one another. Full structure refinements at elevated pressures show that pressures reduce the Cu···Cu distances in the compound. This effect is detected in luminescence spectra with the appearance of four sub-bands at 515, 600, 647, and 712 nm above 3.5 GPa. Red-shifts are observed, and they are tentatively associated with interactions between copper(I) ions due to the shortening of the Cu···Cu distances induced by pressure, below twice the van der Waals limit (2.8 Å). Additionally, ab initio simulations were performed, and they confirmed the structure and the results obtained experimentally for the equation of state. The simulation allowed the band structure and the electronic density of states of this copper(I) iodine complex to be determined. In particular, the band gap decreases slowly with pressure in a quadratic way with dEg/dP = -0.011 eV/GPa and d(2)Eg/dP(2) = 0.001 eV/GPa(2).

  11. Interstitial Zn atoms do the trick in thermoelectric zinc antimonide, Zn4Sb3: a combined maximum entropy method X-ray electron density and ab initio electronic structure study.

    PubMed

    Cargnoni, Fausto; Nishibori, Eiji; Rabiller, Philippe; Bertini, Luca; Snyder, G Jeffrey; Christensen, Mogens; Gatti, Carlo; Iversen, Bo Brummerstadt

    2004-08-20

    The experimental electron density of the high-performance thermoelectric material Zn4Sb3 has been determined by maximum entropy (MEM) analysis of short-wavelength synchrotron powder diffraction data. These data are found to be more accurate than conventional single-crystal data due to the reduction of common systematic errors, such as absorption, extinction and anomalous scattering. Analysis of the MEM electron density directly reveals interstitial Zn atoms and a partially occupied main Zn site. Two types of Sb atoms are observed: a free spherical ion (Sb3-) and Sb2(4-) dimers. Analysis of the MEM electron density also reveals possible Sb disorder along the c axis. The disorder, defects and vacancies are all features that contribute to the drastic reduction of the thermal conductivity of the material. Topological analysis of the thermally smeared MEM density has been carried out. Starting with the X-ray structure ab initio computational methods have been used to deconvolute structural information from the space-time data averaging inherent to the XRD experiment. The analysis reveals how interstitial Zn atoms and vacancies affect the electronic structure and transport properties of beta-Zn4Sb3. The structure consists of an ideal A12Sb10 framework in which point defects are distributed. We propose that the material is a 0.184:0.420:0.396 mixture of A12Sb10, A11BCSb10 and A10BCDSb10 cells, in which A, B, C and D are the four Zn sites in the X-ray structure. Given the similar density of states (DOS) of the A12Sb10, A11BCSb10 and A10BCDSb10 cells, one may electronically model the defective stoichiometry of the real system either by n-doping the 12-Zn atom cell or by p-doping the two 13-Zn atom cells. This leads to similar calculated Seebeck coefficients for the A12Sb10, A11BCSb10 and A10BCDSb10 cells (115.0, 123.0 and 110.3 microV K(-1) at T=670 K). The model system is therefore a p-doped semiconductor as found experimentally. The effect is dramatic if these cells are

  12. Composite Cathode-Ray Tube

    NASA Technical Reports Server (NTRS)

    Gangal, Mukund D.

    1988-01-01

    Proposed composite cathode-ray tube consists of rectangular array of cathode-ray tubes joined at edges, sharing common vacuum. Each electron gun generates independent image on portion of screen. Composite tube operates most advantageously under digital control to make available several display modes. Brightness and resolution of large images increased. Useful for classroom presentations, conferences, and the like.

  13. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO{sub 2}–H{sub 2}O systems

    SciTech Connect

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang

    2014-01-28

    In view of the important implications of excess electrons (EEs) interacting with CO{sub 2}–H{sub 2}O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO{sub 2}–H{sub 2}O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO{sub 2} molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO{sub 2}, an EE can stably reside in the empty, low-lying π{sup *} orbital of a CO{sub 2} molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO{sub 2}{sup −} oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO{sub 2}-bound solvated EE in [CO{sub 2}(H{sub 2}O){sub n}]{sup −} systems. Interestingly, hydration occurs not only on the O atoms of the core CO{sub 2}{sup −} through formation of O⋯H–O H–bond(s), but also on the C atom, through formation of a C⋯H–O H–bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H–O H–bonds, and vice versa. The number of water molecules associated with the CO{sub 2}{sup −} anion in the first hydration shell is about 4∼7. No dimer-core (C{sub 2}O{sub 4}{sup −}) and core-switching were observed in the double CO{sub 2} aqueous media. This work provides molecular dynamics

  14. A Century-Old Question: Does a Crookes Paddle Wheel Cathode Ray Tube Demonstrate That Electrons Carry Momentum?

    ERIC Educational Resources Information Center

    Humphrey, T. E.; Calisa, Vaishnavi

    2014-01-01

    In 1879, in the midst of the debate between English and continental scientists about the nature of cathode rays, William Crookes conducted an experiment in which a small mill or "paddle wheel" was pushed along tracks inside a cathode ray tube (CRT) (similar to that shown in Fig. 1) when connected to a high-voltage induction coil. Crookes…

  15. Experimental and ab Initio Study of Catena(bis(μ2-iodo)-6-methylquinoline-copper(I)) under Pressure: Synthesis, Crystal Structure, Electronic, and Luminescence Properties.

    PubMed

    Aguirrechu-Comerón, Amagoia; Hernández-Molina, Rita; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Rodríguez-Mendoza, Ulises R; Lavín, Vı́ctor; Angel, Ross J; Gonzalez-Platas, Javier

    2016-08-01

    Copper(I) iodine compounds can exhibit interesting mechanochromic and thermochromic luminescent properties with important technological applications. We report the synthesis and structure determination by X-ray diffraction of a new polymeric staircase copper(I) iodine compound catena(bis(μ2-iodo)-6-methylquinoline-copper(I), [C10H9CuIN]. The structure is composed of isolated polymeric staircase chains of copper-iodine coordinated to organic ligands through Cu-N bonds. High pressure X-ray diffraction to 6.45 GPa shows that the material is soft, with a bulk modulus K0 = 10.2(2)GPa and a first derivative K'0 = 8.1(3), typical for organometallic compounds. The unit-cell compression is very anisotropic with the stiffest direction [302] arising from a combination of the stiff CuI ladders and the shear of the planar quinolone ligands over one another. Full structure refinements at elevated pressures show that pressures reduce the Cu···Cu distances in the compound. This effect is detected in luminescence spectra with the appearance of four sub-bands at 515, 600, 647, and 712 nm above 3.5 GPa. Red-shifts are observed, and they are tentatively associated with interactions between copper(I) ions due to the shortening of the Cu···Cu distances induced by pressure, below twice the van der Waals limit (2.8 Å). Additionally, ab initio simulations were performed, and they confirmed the structure and the results obtained experimentally for the equation of state. The simulation allowed the band structure and the electronic density of states of this copper(I) iodine complex to be determined. In particular, the band gap decreases slowly with pressure in a quadratic way with dEg/dP = -0.011 eV/GPa and d(2)Eg/dP(2) = 0.001 eV/GPa(2). PMID:27429246

  16. Effect of transportation and storage using sorbent tubes of exhaled breath samples on diagnostic accuracy of electronic nose analysis.

    PubMed

    van der Schee, M P; Fens, N; Brinkman, P; Bos, L D J; Angelo, M D; Nijsen, T M E; Raabe, R; Knobel, H H; Vink, T J; Sterk, P J

    2013-03-01

    Many (multi-centre) breath-analysis studies require transport and storage of samples. We aimed to test the effect of transportation and storage using sorbent tubes of exhaled breath samples for diagnostic accuracy of eNose and GC-MS analysis. As a reference standard for diagnostic accuracy, breath samples of asthmatic patients and healthy controls were analysed by three eNose devices. Samples were analysed by GC-MS and eNose after 1, 7 and 14 days of transportation and storage using sorbent tubes. The diagnostic accuracy for eNose and GC-MS after storage was compared to the reference standard. As a validation, the stability was assessed of 15 compounds known to be related to asthma, abundant in breath or related to sampling and analysis. The reference test discriminated asthma and healthy controls with a median AUC (range) of 0.77 (0.72-0.76). Similar accuracies were achieved at t1 (AUC eNose 0.78; GC-MS 0.84), t7 (AUC eNose 0.76; GC-MS 0.79) and t14 (AUC eNose 0.83; GC-MS 0.84). The GC-MS analysis of compounds showed an adequate stability for all 15 compounds during the 14 day period. Short-term transportation and storage using sorbent tubes of breath samples does not influence the diagnostic accuracy for discrimination between asthma and health by eNose and GC-MS.

  17. Assessment of Solder Interconnect Integrity in Dismantled Electronic Components from N57 and B61 Tube-Type Radars

    SciTech Connect

    Rejent, J.A.; Vianco, P.T.; Woodrum, R.A.

    1999-07-01

    Aging analyses were performed on solder joints from two radar units: (1) a laboratory, N57 tube-type radar unit and (2) a field-returned, B61-0, tube-type radar unit. The cumulative temperature environments experienced by the units during aging were calculated from the intermetallic compound layer thickness and the mean Pb-rich phase particle size metrics for solder joints in the units, assuming an aging time of 35 years for both radars. Baseline aging metrics were obtained from a laboratory test vehicle assembled at AS/FM and T; the aging kinetics of both metrics were calculated from isothermal aging experiments. The N57 radar unit interconnect board solder joints exhibited very little aging. The eyelet solder joints did show cracking that most likely occurred at the time of assembly. The eyelet, SA1126 connector solder joints, showed some delamination between the Cu pad and underlying laminate. The B61 field-returned radar solder joints showed a nominal degree of aging. Cracking of the eyelet solder joints was observed. The Pb-rich phase particle measurements indicated additional aging of the interconnects as a result of residual stresses. Cracking of the terminal pole connector, pin-to-pin solder joint was observed; but it was not believed to jeopardize the electrical functionality of the interconnect. Extending the stockpile lifetime of the B61 tube-type radar by an additional 20 years would not be impacted by the reliability of the solder joints with respect to further growth of the intermetallic compound layer. Additional coarsening of the Pb-rich phase will increase the joints' sensitivity to thermomechanical fatigue.

  18. Towards a more comprehensive microstructural analysis of Zr-2.5Nb pressure tubing using image analysis and electron backscattered diffraction (EBSD)

    NASA Astrophysics Data System (ADS)

    Hovington, P.; Pinard, P. T.; Lagacé, M.; Rodrigue, L.; Gauvin, R.; Trudeau, M. L.

    2009-08-01

    Zr-2.5Nb pressure tubes used in CANDU (CANada Deuterium Uranium) reactors have a very complex microstructure, with two major crystallographic phases, α and β. These phases include a fair amount of deformation from the extrusion process and the cold working (˜25%) performed at the end of the manufacturing process. This microstructure (texture, grain aspect ratio, etc.) changes along the tube's length and differs from tube to tube. In order to better understand the deformation mechanisms, these microstructural differences must be statistically characterized. Scanning electron microscopy combined with direct image analysis or with electron backscattered diffraction (EBSD) are good techniques for carrying out such a measurement. However it is not possible, using specimen preparation methods specific for each of these techniques, to reveal all of the grain and phase boundaries. We have thus developed post-treatment algorithms to be able to partially analyze the revealed Zr-2.5Nb microstructure. The first algorithm was used for image analysis treatments of micrographs taken at 5 kV on the radial-tangential plane of etched samples using a reactive ion etch (RIE, CF 4 + O 2). The second was developed for EBSD grain mapping and can be used to characterize α-Zr grain shape and orientation. The two techniques are complementary: EBSD gives information about the micro-texture and the relationship between the microstructure and micro-texture while image analyses of SEM micrographs reveal the direction and distribution of the α-Zr lamellae more easily and over a greater sample area than EBSD. However, the SEM micrographs that were used did not reveal any grain boundary (only phase boundary). An analysis of EBSD grain maps reveals that the average α-Zr grain size, mainly in the elongated direction (tangential), is smaller than what is normally obtained from an image analysis of SEM micrographs. The grain size distribution of type I α-Zr grains (deformed original (prior)

  19. Electronic structure and magnetic properties of doped Al1- x Ti x N ( x = 0.03, 0.25) compositions based on cubic aluminum nitride from ab initio simulation data

    NASA Astrophysics Data System (ADS)

    Bannikov, V. V.; Beketov, A. R.; Baranov, M. V.; Elagin, A. A.; Kudyakova, V. S.; Shishkin, R. A.

    2016-05-01

    The phase stability, electronic structure, and magnetic properties of Al1- x Ti x N compositions based on the metastable aluminum nitride modification with the rock-salt structure at low ( x = 0.03) and high ( x = 0.25) concentrations of titanium in the system have been investigated using the results of ab initio band calculations. It has been shown that, at low values of x, the partial substitution is characterized by a positive enthalpy, which, however, changes sign with an increase in the titanium concentration. According to the results of the band structure calculations, the doped compositions have electronic conductivity. For x = 0.03, titanium impurity atoms have local magnetic moments (˜0.6 μB), and the electronic spectrum is characterized by a 100% spin polarization of near-Fermi states. Some of the specific features of the chemical bonding in Al1- x Ti x N cubic phases have been considered.

  20. Molecular dynamics simulations of electron and ion beam irradiation of multiwalled carbon nanotubes: The effects on failure by inner tube sliding

    SciTech Connect

    Pregler, Sharon K.; Sinnott, Susan B.

    2006-06-01

    Irradiation of nanotube structures with electron and ion beams has been used to produce functionalized nanotubes and fundamentally new structures, including junctions. Here, we build on previous studies to investigate the low-energy electron and ion (Ar and CF{sub 3}) beam irradiation of triple-walled carbon nanotubes that consist entirely of either chiral or armchair tubes. Effective incident energies of 50 eV/ion and 50 keV/electron are considered. The approach is classical molecular dynamic simulations using reactive empirical bond-order potentials and the primary knock-on atom approach to model the effects of electron irradiation. The results indicate that these various irradiation processes produce local damage to the nanotubes that includes crosslinking, that the degree of damage depends to some degree on the chirality of the nanotubes, and that the radial distribution of crosslinks depends significantly on the irradiating particle. Importantly, the effect of these crosslinks, and their radial distribution along the circumference of the nanotube, on the tendency of multiwalled nanotubes to fail by the sword-in-sheath mechanism is examined.

  1. High-lying electronic states of the rubidium dimer—Ab initio predictions and experimental observation of the 5 1 Σu + and 51Πu states of Rb2 by polarization labelling spectroscopy

    NASA Astrophysics Data System (ADS)

    Jastrzebski, Wlodzimierz; Kowalczyk, Pawel; Szczepkowski, Jacek; Allouche, Abdul-Rahman; Crozet, Patrick; Ross, Amanda J.

    2015-07-01

    Two-colour polarization labelling experiments have been used to explore the excitation spectrum of the rubidium dimer in the region 25 500-27 000 cm-1, probing two mutually interacting states, identified from ab initio calculations as the 5 1 Σu + and 51Πu states whose atomic dissociation products are Rb(5s) + Rb(5d). Treating the rather irregular progressions observed in the excitation spectra as transitions to single states with (numerous) local perturbations, we propose spectroscopic parameters and potential energy curves to describe the investigated levels. Observations cover more than 20 vibrational levels in the inner minima of both the 51Πu and 5 1 Σu + states. Analysis was guided by ab initio calculations performed to describe the 1,3Λg,u electronic states of Rb2 up to the Rb(5s) + Rb(5f) atomic asymptote. The theoretical potential energy curves are given in ASCII format in an electronic supplement to this paper.

  2. Nasogastric feeding tube

    MedlinePlus

    Feeding - nasogastric tube; NG tube; Bolus feeding; Continuous pump feeding; Gavage tube ... A nasogastric tube (NG tube) is a special tube that carries food and medicine to the stomach through the nose. It can be ...

  3. Feeding tube insertion - gastrostomy

    MedlinePlus

    ... tube insertion; G-tube insertion; PEG tube insertion; Stomach tube insertion; Percutaneous endoscopic gastrostomy tube insertion ... and down the esophagus, which leads to the stomach. After the endoscopy tube is inserted, the skin ...

  4. Memories of AB

    NASA Astrophysics Data System (ADS)

    Vaks, V. G.

    2013-06-01

    I had the good fortune to be a student of A. B. Migdal - AB, as we called him in person or in his absence - and to work in the sector he headed at the Kurchatov Institute, along with his other students and my friends, including Vitya Galitsky, Spartak Belyayev and Tolya Larkin. I was especially close with AB in the second half of the 1950s, the years most important for my formation, and AB's contribution to this formation was very great. To this day, I've often quoted AB on various occasions, as it's hard to put things better or more precisely than he did; I tell friends stories heard from AB, because these stories enhance life as AB himself enhanced it; my daughter is named Tanya after AB's wife Tatyana Lvovna, and so on. In what follows, I'll recount a few episodes in my life in which AB played an important or decisive role, and then will share some other memories of AB...

  5. Secondary-electron-emission losses in multistage depressed collectors and traveling-wave-tube efficiency improvements with carbon collector electrode surfaces

    NASA Technical Reports Server (NTRS)

    Ramins, P.; Ebihara, B. T.

    1986-01-01

    Secondary-electron-emission losses in multistage depressed collectors (MDC's) and their effects on overall traveling-wave-tube (TWT) efficiency were investigated. Two representative TWT's and several computer-modeled MDC's were used. The experimental techniques provide the measurement of both the TWT overall and the collector efficiencies. The TWT-MDC performance was optimized and measured over a wide range of operating conditions, with geometrically identical collectors, which utilized different electrode surface materials. Comparisons of the performance of copper electrodes to that of various forms of carbon, including pyrolytic and iisotropic graphites, were stressed. The results indicate that: (1) a significant improvement in the TWT overall efficiency was obtained in all cases by the use of carbon, rather than copper electrodes, and (2) that the extent of this efficiency enhancement depended on the characteristics of the TWT, the TWT operating point, the MDC design, and collector voltages. Ion textured graphite was found to be particularly effective in minimizing the secondary-electron-emission losses. Experimental and analytical results, however, indicate that it is at least as important to provide a maximum amount of electrostatic suppression of secondary electrons by proper MDC design. Such suppression, which is obtained by ensuring that a substantial suppressing electric field exists over the regions of the electrodes where most of the current is incident, was found to be very effective. Experimental results indicate that, with proper MDC design and the use of electrode surfaces with low secondary-electron yield, degradation of the collector efficiency can be limited to a few percent.

  6. Guided-Ion-Beam and ab Initio Study of the Li+, K+, and Rb+ Association Reactions with Gas-Phase Butanone and Cyclohexanone in Their Ground Electronic States

    NASA Astrophysics Data System (ADS)

    Lucas, J. M.; de Andrés, J.; López, E.; Albertí, M.; Bofill, J. M.; Bassi, D.; Ascenzi, D.; Tosi, P.; Aguilar, A.

    2009-08-01

    The association reactions between Li+, K+, and Rb+ (M) and butanone and cyclohexanone molecules under single collision conditions have been studied using a radiofrequency-guided ion-beam apparatus, characterizing the adducts by mass spectrometry. The excitation function for the [M-(molecule)]+ adducts (in arbitrary units) has been obtained at low collision energies in the 0.10 eV up to a few eV range in the center of mass frame. The measured relative cross sections decrease when collision energy increases, showing the expected energy dependence for adduct formation. The energetics and structure of the different adducts have been calculated ab initio at the MP2(full) level, showing that the M+-molecule interaction takes place through the carbonyl oxygen atom, as an example of a nontypical covalent chemical bond. The cross-section energy dependence and the role of radiative cooling rates allowing the stabilization of the collision complexes are also discussed.

  7. Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate

    NASA Astrophysics Data System (ADS)

    Śmialek, Malgorzata A.; Łabuda, Marta; Guthmuller, Julien; Hubin-Franskin, Marie-Jeanne; Delwiche, Jacques; Hoffmann, Søren Vrønning; Jones, Nykola C.; Mason, Nigel J.; Limão-Vieira, Paulo

    2016-06-01

    The high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5-10.7 eV (275.5-116.0 nm). Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Also, the photoabsorption cross sections have been used to calculate the photolysis lifetime of this ester in the upper stratosphere (20-50 km). Calculations have also been carried out to determine the ionisation energies and fine structure of the lowest ionic state of ethyl acetate and are compared with a newly recorded photoelectron spectrum (from 9.5 to 16.7 eV). Vibrational structure is observed in the first photoelectron band of this molecule for the first time.

  8. Quadrupole Strong Focusing for Transport of Space-Charge Dominated Electron Beams in Traveling-Wave Tubes

    NASA Astrophysics Data System (ADS)

    Nichols, Kimberley E. L.

    Analysis of quadrupole focusing lattices for high-frequency TWT's is presented. This work is motivated by recent work performed at the Naval Research Laboratory (NRL) which demonstrated an advantageous case for strong focusing employing a Halbach quadrupole lattice. Using realistic Permanent Magnet Quadruple (PMQ) field cancellation, the advantage of using PMQ to transport higher current densities than Permanent Periodic Magnet (PPM) lattices disappears, while other advantages for employing quadrupole focusing remain. This dissertation gives a comprehensive analysis of the applicability of PMQ focusing in vacuum electronic devices.

  9. Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001) surface and on the adsorption of H2, CO, and CO2 at these sites.

    PubMed

    Fink, Karin

    2006-04-01

    Oxygen vacancies at the polar O terminated (0001) surface of ZnO are of particular interest, because they are discussed as active sites in the methanol synthesis. In general, the polar ZnO surfaces are stabilized by OH groups, therefore O vacancies can be generated by removing either O atoms or OH or H2O groups from the surface. These defects differ in the number of electrons in the vacancy and the number of OH groups in the neighborhood. In the present study, the electronic structure and the adsorption properties of four different types of oxygen vacancies have been investigated by means of embedded cluster calculations. We performed ab initio calculations on F+ like surface excitations for the different defect types and found that the transition energies are above the optical band-gap, while F+ centers in bulk ZnO show a characteristic optical excitation at 3.19 eV. Furthermore, we studied the adsorption of CO2 and CO at the different defect sites by DFT calculations. We found that CO2 dissociates at electron rich vacancies into CO and an O atom which remains in the vacancy. At the OH vacancy which contains an unpaired electron CO2 adsorbed in the form of CO2-, while it adsorbed as a linear neutral molecule at the H2O defect. CO adsorbed preferentially at the H2O defect and the OH defect, both with a binding energy of 0.3 eV. PMID:16633631

  10. Protective tubes for sodium heated water tubes

    DOEpatents

    Essebaggers, Jan

    1979-01-01

    A heat exchanger in which water tubes are heated by liquid sodium which minimizes the results of accidental contact between the water and the sodium caused by failure of one or more of the water tubes. A cylindrical protective tube envelopes each water tube and the sodium flows axially in the annular spaces between the protective tubes and the water tubes.

  11. Modeling study of the ABS relay valve

    NASA Astrophysics Data System (ADS)

    Lei, Ming; Lin, Min; Guo, Bin; Luo, Zai; Xu, Weidong

    2011-05-01

    The ABS (anti-lock braking system) relay valve is the key component of anti-lock braking system in most commercial vehicles such as trucks, tractor-trailers, etc. In this paper, structure of ABS relay valve and its work theory were analyzed. Then a mathematical model of ABS relay valve, which was investigated by dividing into electronic part, magnetic part, pneumatic part and mechanical part, was set up. The displacement of spools and the response of pressure increasing, holding, releasing of ABS relay valve were simulated and analyzed under conditions of control pressure 500 KPa, braking pressure 600 KPa, atmospheric pressure 100 KPa and air temperature 310 K. Thisarticle provides reliable theory for improving the performance and efficiency of anti-lock braking system of vehicles.

  12. Modeling study of the ABS relay valve

    NASA Astrophysics Data System (ADS)

    Lei, Ming; Lin, Min; Guo, Bin; Luo, Zai; Xu, Weidong

    2010-12-01

    The ABS (anti-lock braking system) relay valve is the key component of anti-lock braking system in most commercial vehicles such as trucks, tractor-trailers, etc. In this paper, structure of ABS relay valve and its work theory were analyzed. Then a mathematical model of ABS relay valve, which was investigated by dividing into electronic part, magnetic part, pneumatic part and mechanical part, was set up. The displacement of spools and the response of pressure increasing, holding, releasing of ABS relay valve were simulated and analyzed under conditions of control pressure 500 KPa, braking pressure 600 KPa, atmospheric pressure 100 KPa and air temperature 310 K. Thisarticle provides reliable theory for improving the performance and efficiency of anti-lock braking system of vehicles.

  13. Multiple tube premixing device

    DOEpatents

    Uhm, Jong Ho; Naidu, Balachandar; Ziminksy, Willy Steve; Kraemer, Gilbert Otto; Yilmaz, Ertan; Lacy, Benjamin; Stevenson, Christian; Felling, David

    2013-08-13

    The present application provides a premixer for a combustor. The premixer may include a fuel plenum with a number of fuel tubes and a burner tube with a number of air tubes. The fuel tubes extend about the air tubes.

  14. Multiple tube premixing device

    DOEpatents

    Uhm, Jong Ho; Varatharajan, Balachandar; Ziminsky, Willy Steve; Kraemer, Gilbert Otto; Yilmaz, Ertan; Lacy, Benjamin; Stevenson, Christian; Felling, David

    2012-12-11

    The present application provides a premixer for a combustor. The premixer may include a fuel plenum with a number of fuel tubes and a burner tube with a number of air tubes. The fuel tubes extend about the air tubes.

  15. Ear tube insertion

    MedlinePlus

    Myringotomy; Tympanostomy; Ear tube surgery; Pressure equalization tubes; Ventilating tubes; Ear infection - tubes; Otitis - tubes ... trapped fluid can flow out of the middle ear. This prevents hearing loss and reduces the risk ...

  16. Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg0.75 TM 0.25Te (TM = Fe, Co, Ni): An ab-initio calculation

    NASA Astrophysics Data System (ADS)

    Q, Mahmood; S, M. Alay-e.-Abbas; I, Mahmood; Mahmood, Asif; N, A. Noor

    2016-04-01

    The mechanical, electronic and magnetic properties of non-magnetic MgTe and ferro-magnetic (FM) Mg0.75 TM 0.25Te (TM = Fe, Co, Ni) in the zinc-blende phase are studied by ab-initio calculations for the first time. We use the generalized gradient approximation functional for computing the structural stability, and mechanical properties, while the modified Becke and Johnson local (spin) density approximation (mBJLDA) is utilized for determining the electronic and magnetic properties. By comparing the energies of non-magnetic and FM calculations, we find that the compounds are stable in the FM phase, which is confirmed by their structural stabilities in terms of enthalpy of formation. Detailed descriptions of elastic properties of Mg0.75 TM 0.25Te alloys in the FM phase are also presented. For electronic properties, the spin-polarized electronic band structures and density of states are computed, showing that these compounds are direct bandgap materials with strong hybridizations of TM 3d states and Te p states. Further, the ferromagnetism is discussed in terms of the Zener free electron model, RKKY model and double exchange model. The charge density contours in the (110) plane are calculated to study bonding properties. The spin exchange splitting and crystal field splitting energies are also calculated. The distribution of electron spin density is employed in computing the magnetic moments appearing at the magnetic sites (Fe, Co, Ni), as well as at the non-magnetic sites (Mg, Te). It is found that the p–d hybridization causes not only magnetic moments on the magnetic sites but also induces negligibly small magnetic moments at the non-magnetic sites.

  17. Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hoffmann, S V; Jones, N C; MacDonald, M A; Zuin, L; Mason, N J; Limão-Vieira, P

    2015-08-13

    The highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5-10.7 eV (275.5-118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl formate and are compared with a newly recorded photoelectron spectrum (from 9.0 to 27.0 eV). The value of the first ionization energy was determined to be 10.508 eV (adiabatic) and 10.837 eV (vertical). New vibrational structure is observed in the first photoelectron band, predominantly resulting from C-O and C═O stretches of the molecule. The photoabsorption cross sections have been used to calculate the photolysis lifetime of isobutyl formate in the upper stratosphere (20-50 km), indicating that the hydroxyl radical processes will be the main loss process for isobutyl formate.

  18. Conformational analysis of an acyclic tetrapeptide: ab-initio structure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure.

    PubMed

    Das, Uday; Naskar, Jishu; Mukherjee, Alok Kumar

    2015-12-01

    A terminally protected acyclic tetrapeptide has been synthesized, and the crystal structure of its hydrated form, Boc-Tyr-Aib-Tyr-Ile-OMe·2H2O (1), has been determined directly from powder X-ray diffraction data. The backbone conformation of tetrapeptide (1) exhibiting two consecutive β-turns is stabilized by two 4 → 1 intramolecular N-H · · · O hydrogen bonds. In the crystalline state, the tetrapeptide molecules are assembled through water-mediated O-H · · · O hydrogen bonds to form two-dimensional molecular sheets, which are further linked by intermolecular C-H · · · O hydrogen bonds into a three-dimensional supramolecular framework. The molecular electrostatic potential (MEP) surface of (1) has been used to supplement the crystallographic observations. The nature of intermolecular interactions in (1) has been analyzed quantitatively through the Hirshfeld surface and two-dimensional fingerprint plot. The DFT optimized molecular geometry of (1) agrees closely with that obtained from the X-ray structure analysis. The present structure analysis of Boc-Tyr-Aib-Tyr-Ile-OMe·2H2 O (1) represents a case where ab-initio crystal structure of an acyclic tetrapeptide with considerable molecular flexibility has been accomplished from laboratory X-ray powder diffraction data.

  19. Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hoffmann, S V; Jones, N C; MacDonald, M A; Zuin, L; Mason, N J; Limão-Vieira, P

    2015-08-13

    The highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5-10.7 eV (275.5-118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl formate and are compared with a newly recorded photoelectron spectrum (from 9.0 to 27.0 eV). The value of the first ionization energy was determined to be 10.508 eV (adiabatic) and 10.837 eV (vertical). New vibrational structure is observed in the first photoelectron band, predominantly resulting from C-O and C═O stretches of the molecule. The photoabsorption cross sections have been used to calculate the photolysis lifetime of isobutyl formate in the upper stratosphere (20-50 km), indicating that the hydroxyl radical processes will be the main loss process for isobutyl formate. PMID:26176891

  20. Electronic and magnetic properties of GaFeO3: Ab initio calculations for varying Fe/Ga ratio, inner cationic site disorder, and epitaxial strain

    NASA Astrophysics Data System (ADS)

    Atanelov, J.; Mohn, P.

    2015-09-01

    In this study we present ab initio density-functional theory calculations on stoichiometric, cation-doped, and strained GaFeO 3 . We start with a detailed discussion of the origin of the antiferromagnetic (AFM) superexchange in stoichiometric GaFeO 3 and give a molecular orbital description of the exchange mechanism derived from our calculations. In addition, we study the properties of the Fe-O-Fe bonds for different geometries to underline the angle and distance dependence of the AFM coupling as formulated in the Goodenough-Kanamori rules. We describe the AFM ground state of GaFeO 3 as a result of two intrinsic Fe-O-Fe chains that meander through the crystal along the c direction. The magnetocrystalline anisotropy energies are calculated for the stoichiometric phase with and without inner cationic site disorder, and the presence of a sublattice-dependent anisotropy is examined. Furthermore, we perform our studies of Ga2 -xFe xO3 for varying Fe concentrations x (0.0 ≤x ≤2.0 ) where at a value of x =0.0 and x =2.0 it transforms into the isomorphic ɛ -Ga 2O3 and ɛ -Fe 2O3 phases, respectively. The effect of strain was also studied. Incorporating dopants and applying strain to the simulation cell changes the intrinsic geometry and thus the magnetic properties of gallium ferrite.

  1. Gyrotron transmitting tube

    NASA Technical Reports Server (NTRS)

    Kosmahl, H. G. (Inventor)

    1983-01-01

    An RF transmitting tube for the 20 GHz to 500 GHz range comprises a gyrotron and a multistage depressed collector. A winding provides a magnetic field which acts on spent, spinning or orbiting electrons changing their motion to substantially forward linear motion in a downstream direction. The spent electrons then pass through a focusser into the collector. Nearly all of the electrons injected into the collector will remain within an imaginary envelope as they travel forward toward the end collector plate. The apertures in the collector plates are at least as large in diameter as the envelope at any particular axial position.

  2. Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction.

    PubMed

    Boda, Anil; Ali, Sk Musharaf; Rao, Hanmanth; Ghosh, Sandip K

    2012-08-01

    The structures, energetic and thermodynamic parameters of model crown ethers with different donor, cavity and electron donating/ withdrawing functional group have been determined with ab initio MP2 and density functional theory in gas and solvent phase. The calculated values of binding energy/ enthalpy for lithium ion complexation are marginally higher for hard donor based aza and oxa crown compared to soft donor based thia and phospha crown. The calculated values of binding enthalpy for lithium metal ion with 12C4 at MP2 level of theory is in good agreement with the available experimental result. The binding energy is altered due to the inductive effect imparted by the electron donating/ withdrawing group in crown ether, which is well correlated with the values of electron transfer. The role of entropy for extraction of hydrated lithium metal ion by different donor and functional group based ligand has been demonstrated. The HOMO-LUMO gap is decreased and dipole moment of the ligand is increased from gas phase to organic phase because of the dielectric constant of the solvent. The gas phase binding energy is reduced in solvent phase as the solvent molecules weaken the metal-ligand binding. The theoretical values of extraction energy for LiCl salt from aqueous solution in different organic solvent is validated by the experimental trend. The study presented here should contribute to the design of model host ligand and screening of solvent for metal ion recognition and thus can contribute in planning the experiments.

  3. Atomic arrangement and electron band structure of Si(1 1 1)-ß-√3 x √3-Bi reconstruction modified by alkali-metal adsorption: ab initio study.

    PubMed

    Eremeev, S V; Chukurov, E N; Gruznev, D V; Zotov, A V; Saranin, A A

    2015-08-01

    Using ab initio calculations, atomic structure and electronic properties of Si(1 1 1)[Formula: see text]-Bi surface modified by adsorption of 1/3 monolayer of alkali metals, Li, Na, K, Rb and Cs, have been explored. Upon adsorption of all metals, a similar atomic structure develops at the surface where twisted chained Bi trimers are arranged into a honeycomb network and alkali metal atoms occupy the [Formula: see text] sites in the center of each honeycomb unit. Among other structural characteristics, the greatest variation concerns the relative heights at which alkali metals reside with respect to Bi-trimer layer. Except for Li, the other metals reside higher than Bi layer and their heights increase with atomic number. All adsorbed surface structures display similar electron band structures of which the most essential feature is metallic surface-state band with a giant spin splitting. This electronic property allows one to consider the Si(1 1 1)[Formula: see text]-Bi surfaces modified by alkali metal adsorption as a set of material systems showing promise for spintronic applications.

  4. Structures and Electronic Properties of (KI)n(-/0) (n = 1-4) and K(KI)n(-/0) (n = 1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab Initio Calculations.

    PubMed

    Hou, Gao-Lei; Feng, Gang; Zhao, Li-Juan; Xu, Hong-Guang; Zheng, Wei-Jun

    2015-11-12

    The (KI)n(-) (n = 1-4) and K(KI)n(-) (n = 1-3) clusters were studied by negative ion photoelectron spectroscopy and ab initio calculations. Comparison between the theoretical vertical detachment energies and the experimental values revealed that multiple isomers may coexist in the experiments. The existence of two isomers for K(KI)(-) and K(KI)2(-) were confirmed directly by isomer-depletion experiments, in which the low adiabatic detachment energy isomers were depleted by a 1064 nm laser beam before the anions were photodetached by a 532 nm laser beam. Our results show that the most stable structures of the K(KI)(-), (KI)2(-), and K(KI)2(-) anions are chain structures, while those of their neutral counterparts are planar. Three-dimensional structures start to appear at n = 3 for (KI)n(-/0) and K(KI)n(-/0). In the K(KI)n(-) cluster anions, the excess electron is localized on the extra K atom and forms an electron pair with the existing s electron of the K atom; the resulting negatively charged K prefers to interact with the other positively charged K atoms rather than with the I atoms. Both the anionic and neutral (KI)4 clusters have cuboid structures, which may be regarded as the smallest structural motif of KI crystal. PMID:26473992

  5. Ultra-fast framing camera tube

    DOEpatents

    Kalibjian, Ralph

    1981-01-01

    An electronic framing camera tube features focal plane image dissection and synchronized restoration of the dissected electron line images to form two-dimensional framed images. Ultra-fast framing is performed by first streaking a two-dimensional electron image across a narrow slit, thereby dissecting the two-dimensional electron image into sequential electron line images. The dissected electron line images are then restored into a framed image by a restorer deflector operated synchronously with the dissector deflector. The number of framed images on the tube's viewing screen is equal to the number of dissecting slits in the tube. The distinguishing features of this ultra-fast framing camera tube are the focal plane dissecting slits, and the synchronously-operated restorer deflector which restores the dissected electron line images into a two-dimensional framed image. The framing camera tube can produce image frames having high spatial resolution of optical events in the sub-100 picosecond range.

  6. Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation.

    PubMed

    D'Arco, Philippe; Noel, Yves; Demichelis, Raffaella; Dovesi, Roberto

    2009-11-28

    Chrysotile single-layered nanotubes, obtained by wrapping the Mg(3)Si(2)O(5)(OH)(4) lizardite monolayer along the (n,-n) hexagonal lattice vector, are simulated at the ab initio level by using an all electron 6-31G( *) basis set and the B3LYP functional for n varying from 14 to 24 (the nanotube radius R referred to the oxygen connecting the Mg and Si layers increases from 20 to 35 A). Because of the full exploitation of the helical symmetry, recently implemented in the CRYSTAL code, the computational cost for the full self-consistent field (SCF) and gradient calculation increases only by a factor of 2 and 1.2, respectively, when passing from the lizardite monolayer [18 atoms and 236 AOs (atomic orbitals) in the unit cell] to the (24, -24) tube (864 atoms and 11,328 AOs). The total energy of the tubes is always larger than that of the lizardite monolayer; the difference DeltaE decreases very rapidly with n; for the largest tube here considered (n=24) DeltaE is as small as 2.7 kJ/mol per formula unit (f.u.); extrapolating to larger n values, at about R=50 A, DeltaE becomes smaller than 1 kJ mol f.u. Very large energy gains are observed for small n values during optimization after rolling, mainly due to the rotation of the SiO(4) tetrahedra that are in the inner part of the cylinder ("normal rolling"); such a rigid rotation accounts for about 85% of the overall relaxation energy. "Inverse rolling" tubes (SiO(4) on the external wall of the tube) are shown to be less stable than the corresponding "normal" tubes.

  7. A Real-Time Fast-Flow Tube Study of VOC and Particulate Emissions from Electronic, Potentially Reduced-Harm, Conventional, and Reference Cigarettes

    PubMed Central

    Blair, Sandra L.; Epstein, Scott A.; Nizkorodov, Sergey A.; Staimer, Norbert

    2015-01-01

    Tobacco-free electronic cigarettes (e-cigarettes), which are currently not regulated by the FDA, have become widespread as a “safe” form of smoking. One approach to evaluate the potential toxicity of e-cigarettes and other types of potentially “reduced-harm” cigarettes is to compare their emissions of volatile organic compounds (VOCs), including reactive organic electrophillic compounds such as acrolein, and particulate matter to those of conventional and reference cigarettes. Our newly designed fast-flow tube system enabled us to analyze VOC composition and particle number concentration in real-time by promptly diluting puffs of mainstream smoke obtained from different brands of combustion cigarettes and e-cigarettes. A proton transfer reaction time-of-flight mass spectrometer (PTRMS) was used to analyze real-time cigarette VOC emissions with a 1 s time resolution. Particles were detected with a condensation particle counter (CPC). This technique offers real-time analysis of VOCs and particles in each puff without sample aging and does not require any sample pretreatment or extra handling. Several important determining factors in VOC and particle concentration were investigated: (1) puff frequency; (2) puff number; (3) tar content; (4) filter type. Results indicate that electronic cigarettes are not free from acrolein and acetaldehyde emissions and produce comparable particle number concentrations to those of combustion cigarettes, more specifically to the 1R5F reference cigarette. Unlike conventional cigarettes, which emit different amounts of particles and VOCs each puff, there was no significant puff dependence in the e-cigarette emissions. Charcoal filter cigarettes did not fully prevent the emission of acrolein and other VOCs. PMID:26726281

  8. H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron-proton couplings and intermolecular microscopic parameters

    NASA Astrophysics Data System (ADS)

    Kądzielawa, Andrzej P.; Bielas, Agata; Acquarone, Marcello; Biborski, Andrzej; Maśka, Maciej M.; Spałek, Józef

    2014-12-01

    The hydrogen molecules H2 and {{≤ft( {{H}2} \\right)}2} are analyzed with electronic correlations taken into account between the 1s electrons in an exact manner. The optimal single-particle Slater orbitals are evaluated in the correlated state of H2 by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron-ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contributions up to the ninth order in the relative displacement of the ions from their static equilibrium value. The applicability of the model to solid molecular hydrogen is briefly analyzed by calculating intermolecular microscopic parameters for the 2× {{H}2} rectangular configuration, as well its ground state energy.

  9. Structural and electronic properties of cyanide-coated fullerene C20@(CN)n(n=0-20): An ab initio approach

    NASA Astrophysics Data System (ADS)

    Demiray, Ferhat; Sıdır, İsa; Gülseven Sıdır, Yadigar

    2016-08-01

    Density functional theory calculations at the LDA level have been performed to investigate the geometrical structure, stabilities and electronic properties of cyanide-coated fullerene C20@(CN) n, with n=0-20 in the ground state. From the binding energy, dissociation energy and second-order energy, even-number-coated fullerenes are more stable than odd-number ones. C20 has been successfully coated with electron-withdrawing group CN, achieving fullerene electron acceptors which have low-LUMO levels. The lowest LUMO value obtained for C20@(CN)12 is -5.89 eV, which is comparable with or lower than that of C60 and C60@(CN)2 fullerenes. Each of the cyanide coatings makes the fullerenes more stable with a larger HOMO-LUMO gap. Designed cyanide-coated fullerene compounds are promising and progressive to achieve a wider range of donor materials and high efficiencies in organic photovoltaic devices.

  10. The MSRC ab initio methods benchmark suite: A measurement of hardware and software performance in the area of electronic structure methods

    NASA Astrophysics Data System (ADS)

    Feller, D. F.

    1993-07-01

    This collection of benchmark timings represents a snapshot of the hardware and software capabilities available for ab initio quantum chemical calculations at Pacific Northwest Laboratory's Molecular Science Research Center in late 1992 and early 1993. The 'snapshot' nature of these results should not be underestimated, because of the speed with which both hardware and software are changing. Even during the brief period of this study, we were presented with newer, faster versions of several of the codes. However, the deadline for completing this edition of the benchmarks precluded updating all the relevant entries in the tables. As will be discussed below, a similar situation occurred with the hardware. The timing data included in this report are subject to all the normal failures, omissions, and errors that accompany any human activity. In an attempt to mimic the manner in which calculations are typically performed, we have run the calculations with the maximum number of defaults provided by each program and a near minimum amount of memory. This approach may not produce the fastest performance that a particular code can deliver. It is not known to what extent improved timings could be obtained for each code by varying the run parameters. If sufficient interest exists, it might be possible to compile a second list of timing data corresponding to the fastest observed performance from each application, using an unrestricted set of input parameters. Improvements in I/O might have been possible by fine tuning the Unix kernel, but we resisted the temptation to make changes to the operating system. Due to the large number of possible variations in levels of operating system, compilers, speed of disks and memory, versions of applications, etc., readers of this report may not be able to exactly reproduce the times indicated. Copies of the output files from individual runs are available if questions arise about a particular set of timings.

  11. The electronic spectrum of AgBr 2: Ab initio benchmark vs. DFT calculations on the lowest ligand-field states including spin-orbit effects

    NASA Astrophysics Data System (ADS)

    Santoyo-Castillo, I.; Ramírez-Solís, A.

    2010-10-01

    The X 2Π g, 2Σ g+ and 2Δ g states of AgBr 2 have been studied through benchmark ab initio CASSCF + Averaged Coupled Pair Functional (ACPF) and DFT calculations using especially developed valence basis sets to study the transition energies, geometries, vibrational frequencies, Mulliken charges and spin densities. The spin-orbit (SO) effects were included through the effective hamiltonian formalism using the |ΛSΣ> ACPF energies as diagonal elements. At the ACPF level, the ground state is 2Π g, in contradiction with ligand-field theory and Hartree-Fock results. The ACPF adiabatic excitation energies of the 2Σ g+ and 2Δ g states are 3825 and 20 152 cm -1, respectively. The inclusion of the SO effects leads to a pure Ω = 3/2 ( 2Π g) ground state, a Ω = 1/2 (97% 2Π g + 3% 2Σ g+) A state, a Ω = 1/2 (3% 2Π g + 97% 2Σ g+) B state, a Ω = 5/2 ( 2Δ g) C state and a Ω = 3/2 (99% 2Δ g) D state. The B97, B3LYP and PBE0 functionals, which were shown to yield accurate transition energies for CuCl 2, overestimate the X 2Π g- 2Σ g+ T e by around 25% but provide a qualitative energetic ordering in agreement with CASSCF and ACPF results. The nature of the bonding in the X 2Π g ground state is different from that of AgCl 2 since the Mulliken charge on the metal is 0.95 while the spin density is only 0.39. DFT strongly delocalizes the spin density providing even smaller values of around 0.13 on Ag not only for the ground state, but also for the 2Σ g+ state.

  12. The MSRC Ab Initio Methods Benchmark Suite: A measurement of hardware and software performance in the area of electronic structure methods

    SciTech Connect

    Feller, D.F.

    1993-07-01

    This collection of benchmark timings represents a snapshot of the hardware and software capabilities available for ab initio quantum chemical calculations at Pacific Northwest Laboratory`s Molecular Science Research Center in late 1992 and early 1993. The ``snapshot`` nature of these results should not be underestimated, because of the speed with which both hardware and software are changing. Even during the brief period of this study, we were presented with newer, faster versions of several of the codes. However, the deadline for completing this edition of the benchmarks precluded updating all the relevant entries in the tables. As will be discussed below, a similar situation occurred with the hardware. The timing data included in this report are subject to all the normal failures, omissions, and errors that accompany any human activity. In an attempt to mimic the manner in which calculations are typically performed, we have run the calculations with the maximum number of defaults provided by each program and a near minimum amount of memory. This approach may not produce the fastest performance that a particular code can deliver. It is not known to what extent improved timings could be obtained for each code by varying the run parameters. If sufficient interest exists, it might be possible to compile a second list of timing data corresponding to the fastest observed performance from each application, using an unrestricted set of input parameters. Improvements in I/O might have been possible by fine tuning the Unix kernel, but we resisted the temptation to make changes to the operating system. Due to the large number of possible variations in levels of operating system, compilers, speed of disks and memory, versions of applications, etc., readers of this report may not be able to exactly reproduce the times indicated. Copies of the output files from individual runs are available if questions arise about a particular set of timings.

  13. Inductive and steric effects on the gas-phase structure of tert-butyl acetate. Electron diffraction and ab initio MO investigations

    SciTech Connect

    Takeuchi, Hiroshi; Enmi, Jun-ichiro; Onozaki, Manabu; Egawa, Toru; Konaka, Shigehiro

    1994-09-01

    Gas electron diffusion and HF/4-21 G calculations on geometric parameters and harmonic force constants are used to study the molecular structure of tert-butyl acetate. This determined that C{sub 1} = O{sub 2} is (cis) to O{sub 4}-C{sub 5} and the tert-butyl group is staggered to the C{sub 1}-O{sub 4} bond. The structural parameters are also determined. C{sub 1}-O{sub 4} bond length shortening is rationalized in terms of the resonance effect and the electron-releasing inductive effect of substituents. 29 refs., 4 figs., 4 tabs.

  14. Tube Feedings.

    ERIC Educational Resources Information Center

    Plummer, Nancy

    This module on tube feedings is intended for use in inservice or continuing education programs for persons who work in long-term care. Instructor information, including teaching suggestions and a listing of recommended audiovisual materials and their sources appear first. The module goal and objectives are then provided. A brief discussion follows…

  15. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation

    SciTech Connect

    Yao, Yongxin

    2009-01-01

    also plays an important role, as it may directly track the movement of every atom. Simulation time is a major limit for molecular dynamics, not only because of “slow” computer speed, but also because of the accumulation error in the numerical treatment of the motion equations. There is also a great concern about the reliability of the emperical potentials if using classical molecular dynamics. Ab initio methods based on density functional theory(DFT) do not have this problem, however, it suffers from small simulation cells and is more demanding computationally. When crystal phase is involved, size effect of the simulation cell is more pronounced since long-range elastic energy would be established. Simulation methods which are more efficient in computation but yet have similar reliability as the ab initio methods, like tight-binding method, are highly desirable. While the complexity of metallic glasses comes from the atomistic level, there is also a large field which deals with the complexity from electronic level. The only “ab initio” method applicable to solid state systems is density functional theory with local density approximation( LDA) or generalized gradient approximation(GGA) for the exchange-correlation energy. It is very successful for simple sp element, where it reaches an high accuracy for determining the surface reconstruction. However, there is a large class of materials with strong electron correlation, where DFT based on LDA or GGA fails in a fundamental way. An “ab initio” method which can generally apply to correlated materials, as LDA for simple sp element, is still to be developed. The thesis is prepared to address some of the above problems.

  16. An ab initio study of the electronic structure and optical properties of CdS{sub 1-x}Te{sub x} alloys

    SciTech Connect

    Al-Douri, Y.; Ahmad, S.; Hashim, U.; Reshak, Ali Hussain; Baaziz, H.; Charifi, Z.; Khenata, R.

    2010-12-15

    The structural, electronic and optical properties of cubic CdS{sub 1-x}Te{sub x} alloys, with Te-concentrations varying from 0% up to 100% are investigated. The calculations are based on the total-energy calculations using the full potential-linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) for the total-energy calculations, while for electronic properties in addition to that the Engel-Vosko (EV-GGA) formalism was also applied. The ground state properties for all Te-concentrations are presented. The optical dielectric constant is also determined for both the binary and their related ternary alloys. (author)

  17. Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids.

    PubMed

    Ferrari, Anna Maria; Orlando, Roberto; Rérat, Michel

    2015-07-14

    The field frequency has recently been taken into account in the coupled-perturbed Hartree-Fock or Kohn-Sham method implemented in the CRYSTAL code for calculating the high-frequency dielectric constant of semiconductors up to the first electronic transitions. In this work, we document how the code has been generalized and improved in order to compute the full ultraviolet-visible (UV-vis) absorption spectrum, the electron loss function, and the reflectivity from the real and imaginary parts of the electric response property. We show how spectra are modified when the crystalline orbital relaxation due to the dynamic electric field is taken into account, and how this modification increases with the percentage of Hartree-Fock exchange in the unperturbed hybrid Hamiltonian.

  18. DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

    NASA Astrophysics Data System (ADS)

    Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

    2012-12-01

    Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

  19. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases

    NASA Astrophysics Data System (ADS)

    Arghavani Nia, Borhan; Sedighi, Matin; Shahrokhi, Masoud; Moradian, Rostam

    2013-11-01

    A density functional theory study of structural, electronical and optical properties of Ca3Sb2 compound in hexagonal and cubic phases is presented. In the exchange-correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca3Sb2 has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated.

  20. Ab-initio study of structural and electronic properties of thin film and bulk forms of Bi2Q3 (Q = Se, Te) as topological insulators

    NASA Astrophysics Data System (ADS)

    Ranjbardizaj, Ahmad; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2013-03-01

    Bi2Q3 (Q =Se, Te) are the best-known bulk thermoelectric materials, which have been demonstrated to be topological insulators (TI). TI's are insulators with conductive surface states consisting of a single Dirac cones. These materials have layered structures consisting of stacked quintuple layers (QL), with relatively weak coupling between the QL's. Therefore, it might be easy to prepare the Bi2Q3 in the form of thin films with particular thicknesses using the available experimental techniques. In this study, the electronic and structural properties of bulk Bi2Se3 are investigated using density functional theory. Our results show that the Bi2Se3 is an indirect semiconductor with energy gap of ~ 0.27 eV. Additionally, the electronic structure dependence of Bi2Se3to the thicknesses of thin films (n-QL's with n =1,2...9) is considered. It is observed that the electronic structure of this kind of thin films depends on the number of QL's. For n-QL's with n larger than three, the thin film has a bulk band gap and has protected conducting states on its surface. Moreover, the effect of number of layers (n) on band-gap energy is studied. Similar calculations and discussions are carried out for Bi2Te3 and the results are compared to the Bi2Se3 case and also the available theoretical and experimental results.

  1. Geometries and electronic structures of the ground and low-lying excited states of FeCO: An ab initio study

    NASA Astrophysics Data System (ADS)

    Hirano, Tsuneo; Okuda, Rei; Nagashima, Umpei; Jensen, Per

    2012-12-01

    FeCO is a molecule of astrophysical interest. We report here theoretical calculations of its geometrical parameters, electronic structures, and molecular constants (such as dipole moment and spin-orbit coupling constant) in the electronic ground state tilde{X}3Σ - and the low-lying triplet and quintet excited states. The calculations were made at the MR-SDCI+Q_DK3/[5ZP ANO-RCC (Fe, C, O)] and MR-AQCC_DK3/[5ZP ANO-RCC (Fe, C, O)] levels of theory. A multi-reference calculation was required to describe correctly the wavefunctions of all states studied. For all triplet states, the σ-donation through the 10σ molecular orbital (MO) as well as the π-back-donation through the 4π MO are observed, and the dipole moment vector points from O toward Fe as expected. However, in the excited quintet states 5Π, 5Φ, and 5Δ, the almost negligible contribution of Fe 4s to the 10σ MO makes the dipole moment vector point from Fe toward O, i.e., in the same direction as in CO. In the tilde{X}3Σ - state, the electron provided by the σ-donation through the 10σ MO is shared between the Fe atom and the C end of the CO residue to form a coordinate-covalent Fe-C bond. In the tilde{a}5Σ - state (the high-spin counterpart of tilde{X}3Σ -), the σ-donation through the 10σ MO is not significant and so the Fe-C bond is rather ionic. The π-back-donation through the 4π MO is found to be of comparable importance in the two electronic states; it has a slightly larger magnitude in the tilde{X}3Σ - state. The difference in the molecular properties of the low-spin tilde{X}3Σ - and the high-spin tilde{a}5Σ - states can be understood in terms of the dynamical electron correlation effects.

  2. Towards Accurate Ab Initio Predictions of the Spectrum of Methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  3. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases

    SciTech Connect

    Arghavani Nia, Borhan; Sedighi, Matin; Shahrokhi, Masoud; Moradian, Rostam

    2013-11-15

    A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the Γ point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.

  4. Angular glass tubing drawn from round tubing

    NASA Technical Reports Server (NTRS)

    1965-01-01

    Round glass tubing softened in a furnace is drawn over a shaped plug or mandel to form shapes with other than a circular cross section. Irregularly shaped tubing is formed without limitations on tube length or wall thickness.

  5. Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7

    NASA Astrophysics Data System (ADS)

    Matar, Samir F.; Al-Alam, Adel; Ouaini, Naïm; Pöttgen, Rainer

    2013-06-01

    The electronic structures of the metal-rich phosphides LiCo6P4 and Li2Co12P7 were studied by DFT calculations. Both phosphides consist of three-dimensional [Co6P4] and [Co12P7] polyanionic networks which leave hexagonal channels for the lithium atoms. COOP data show strong Co-P and Co-Co bonding within the polyanions. The lithium atoms have trigonal prismatic phosphorus coordination. Total energy calculations indicate stability upon de-lithiation towards the Co6P4 and Co12P7 substructures

  6. Electron capture dissociation and drift tube ion mobility-mass spectrometry coupled with site directed mutations provide insights into the conformational diversity of a metamorphic protein.

    PubMed

    Harvey, Sophie R; Porrini, Massimiliano; Tyler, Robert C; MacPhee, Cait E; Volkman, Brian F; Barran, Perdita E

    2015-04-28

    Ion mobility mass spectrometry can be combined with data from top-down sequencing to discern adopted conformations of proteins in the absence of solvent. This multi-technique approach has particular applicability for conformationally dynamic systems. Previously, we demonstrated the use of drift tube ion mobility-mass spectrometry (DT IM-MS) and electron capture dissociation (ECD) to study the metamorphic protein lymphotactin (Ltn). Ltn exists in equilibrium between distinct monomeric (Ltn10) and dimeric (Ltn40) folds, both of which can be preserved and probed in the gas-phase. Here, we further test this mass spectrometric framework, by examining two site directed mutants of Ltn, designed to stabilise either distinct fold in solution, in addition to a truncated form consisting of a minimum model of structure for Ltn10. The truncated mutant has similar collision cross sections to the wild type (WT), for low charge states, and is resistant to ECD fragmentation. The monomer mutant (CC3) presents in similar conformational families as observed previously for the WT Ltn monomer. As with the WT, the CC3 mutant is resistant to ECD fragmentation at low charge states. The dimer mutant W55D is found here to exist as both a monomer and dimer. As a monomer W55D exhibits similar behaviour to the WT, but as a dimer presents a much larger charge state and collision cross section range than the WT dimer, suggesting a smaller interaction interface. In addition, ECD on the W55D mutant yields greater fragmentation than for the WT, suggesting a less stable β-sheet core. The results highlight the power of MS to provide insight into dynamic proteins, providing further information on each distinct fold of Ltn. In addition we observe differences in the fold stability following single or double point mutations. This approach, therefore, has potential to be a useful tool to screen for the structural effects of mutagenesis, even when sample is limited.

  7. Ab initio study of structural, electronic and optical properties of ternary CdO1-xSex alloys using special quasi-random structures

    NASA Astrophysics Data System (ADS)

    Muhammad, Rashid; Fayyaz, Hussain; Muhammad, Imran; A. Ahmad, S.; A. Noor, N.

    2014-01-01

    The structural, electronic, and optical properties of binary CdO, CdSe, and their ternary CdO1-xSex alloys (0 <= x <= 1) in the rock salt and zinc blend phases have been studied by the special quasi-random structure (SQS) method. All the calculations are performed using full-potential linearized augmented plane wave plus local orbital's (FP-LAPW+lo) method within the framework of density function theory (DFT). We use Wu—Cohen (WC) generalized gradient approximation (GGA) to calculate structural parameters, whereas both Wu—Cohen and Engel—Vosko (EV) GGA have been applied to calculate electronic structure of the materials. Our predicted results of lattice constant and bulk modulus show only a slight deviation from Vegard's law for the whole concentrations. The obtained band structure indicates that for the rock-salt phase, the ternary alloys present semi-metallic behavior, while for the zinc blend phase, semiconductor behavior with direct bandgap is observed with decreasing order of x except for CdSe. Finally, by incorporating the basic optical properties, we discuss the dielectric function, refractive index, optical reflectivity, the absorption coefficient, and optical conductivity in terms of incident photon energy up to 14 eV. The calculated results of both binaries are in agreement with existing experimental and theoretical values.

  8. Study of electronic spectra of free-base porphin and Mg-porphin: comprehensive comparison of variety of ab initio, DFT, and semiempirical methods.

    PubMed

    Seda, Josef; Burda, Jaroslav V; Leszczynski, Jerzy

    2005-02-01

    SAC (symmetry adapted cluster)/SAC-CI and CASPT2 (multiconfigurational second-order perturbation theory) electron excitation spectra of free-base porphin and magnesium-porphin were determined using basis set functions augmented by both the polarization and diffuse functions-6-31+G(d). Such basis is recommended for correct description of the spectra because diffuse functions play fundamental roles in the formation of Rydberg MOs. The obtained results indicated that already the lowest roots in A(u), B(1u), B(2g), and B(3g) irreducible representations display Rydberg character. The calculated spectra are in a good agreement with both experimental and recently calculated electronic transitions. It is concluded that the SAC/SAC-CI level spectral lines are significantly affected by configuration selection when energy thresholds 5.0 x 10(-6) and 5.0 x 10(-7) a.u. are used for the determination of ground and excited state properties.

  9. Comparison of the electronic band structures of LiCaAlF6 and LiSrAlF6 ultraviolet laser host media from ab initio calculations

    NASA Astrophysics Data System (ADS)

    Viet Luong, Mui; Cadatal-Raduban, Marilou; Empizo, Melvin John F.; Arita, Ren; Minami, Yuki; Shimizu, Toshihiko; Sarukura, Nobuhiko; Azechi, Hiroshi; Pham, Minh Hong; Nguyen, Hung Dai; Kawazoe, Yoshiyuki

    2015-12-01

    We report the electronic structures and density of states (DOS) of perfect LiCAF and LiSAF crystals calculated from density functional theory (DFT) with local density approximation (LDA) using optimized lattice constants. DOS calculations reveal that the valence band is mainly derived from F 2p, thereby resulting to a very narrow valence band manifold. Meanwhile, the conduction band is mainly derived from Ca 4s or Sr 5s resulting to Sr having a broader band dispersion compared to Ca. Both fluoride compounds have indirect band gaps with LiCAF having a band gap of 8.02 eV and LiSAF a band gap of 7.92 eV. This is, to the best of our knowledge, the first report on the electronic structure of LiSAF calculated using DFT with LDA. Our results suggest that when doped with Ce3+, the shorter 5d-conduction band distance in Ce:LiSAF combined with the difficulty of growing high-purity crystals lead to the more pronounced excited state absorption (ESA) and solarization effect experimentally observed in Ce:LiSAF, limiting its potential as a laser material compared with Ce:LiCAF.

  10. Neutron tubes

    DOEpatents

    Leung, Ka-Ngo; Lou, Tak Pui; Reijonen, Jani

    2008-03-11

    A neutron tube or generator is based on a RF driven plasma ion source having a quartz or other chamber surrounded by an external RF antenna. A deuterium or mixed deuterium/tritium (or even just a tritium) plasma is generated in the chamber and D or D/T (or T) ions are extracted from the plasma. A neutron generating target is positioned so that the ion beam is incident thereon and loads the target. Incident ions cause D-D or D-T (or T-T) reactions which generate neutrons. Various embodiments differ primarily in size of the chamber and position and shape of the neutron generating target. Some neutron generators are small enough for implantation in the body. The target may be at the end of a catheter-like drift tube. The target may have a tapered or conical surface to increase target surface area.

  11. Microwave absorption enhancement, magnetic coupling and ab initio electronic structure of monodispersed (Mn1-xCox)3O4 nanoparticles

    NASA Astrophysics Data System (ADS)

    Zhao, Pengfei; Liang, Chongyun; Gong, Xiwen; Gao, Ran; Liu, Jiwei; Wang, Min; Che, Renchao

    2013-08-01

    Monodispersed manganese oxide (Mn1-xCox)3O4 (0 <= x <= 0.5) nanoparticles, less than 10 nm size, are respectively synthesized via a facile thermolysis method at a rather low temperature, ranging from 90 to 100 °C, without any inertia gas for protection. The influences of the Co dopant content on the critical reaction temperature required for the nanoparticle formation, electronic band structures, magnetic properties, and the microwave absorption capability of (Mn1-xCox)3O4 are comprehensively investigated by means of both experimental and theoretical approaches including powder X-ray diffraction (XRD), electron energy loss spectroscopy (EELS), super conductivity quantum interference device (SQUID) examination, and first-principle simulations. Co is successfully doped into the Mn atomic sites of the (Mn1-xCox)3O4 lattice, which is further confirmed by EELS data acquired from one individual nanoparticle. Therefore, continuous solid solutions of well-crystallized (Mn1-xCox)3O4 products are achieved without any impurity phase or phase separation. With increases in the Co dopant concentration x from 0 to 0.5, the lattice parameters change systemically, where the overall saturation magnetization at 30 K increases due to the more intense coupling of the 3d electrons between Mn and Co, as revealed by simulations. The microwave absorption properties of the (Mn1-xCox)3O4 nanoparticles are examined between 2 and 18 GHz. The maximum absorption peak -11.0 dB of the x = 0 sample is enhanced to -11.5 dB for x = 0.2, -12.7 dB for x = 0.25, -15.6 dB for x = 0.33, and -24.0 dB for x = 0.5 respectively, suggesting the Co doping effects. Our results might provide novel insights into the understanding of the influences of metallic ion doping on the electromagnetic properties of metallic oxide nanomaterials.Monodispersed manganese oxide (Mn1-xCox)3O4 (0 <= x <= 0.5) nanoparticles, less than 10 nm size, are respectively synthesized via a facile thermolysis method at a rather low

  12. An ab initio study on atomic and electronic structures of two-dimensional Al3Ti at Al/TiB2 interface

    NASA Astrophysics Data System (ADS)

    Men, H.

    2016-09-01

    The atomic and electronic structures of a two-dimentional (2D) Al3Ti layer at Al/TiB2 interface has been investigated using first-principle calculations. The result reveals the 2D-Al3Ti adopts the structure of bulk Al3Ti. There exists a strong Ti(3d)–Al(3p) hybridization between Ti and Al atoms of the 2D-Al3Ti, as well as between surface Ti atoms of TiB2 and Al atoms of 2D-Al3Ti. It leads to a stronger covalent Ti–Al bonding at the Al/2D–Al3Ti/TiB2 interface than at the Al/TiB2 interface, which is responsible for the stability of 2D-Al3Ti.

  13. Nature of charge transport and p-electron ferromagnetism in nitrogen-doped ZrO2: an ab initio perspective.

    PubMed

    Zhu, Huanfeng; Li, Jing; Chen, Kun; Yi, Xinyu; Cheng, Shuai; Gan, Fuxi

    2015-01-01

    Zirconium dioxide provides an exceptional prototype material for studying the redistribution of the polaron holes and its magnetic coupling with their nearby anions owning to the difference oxygen binding behavior in the monoclinic phase. Here, we perform a comprehensive study of the p-electron magnetism in the nitrogen doped 2 × 2 × 2 monoclinic ZrO2 based on spin-polarized density functional theory. Nitrogen substitutions make the system display half-metallic properties, and the origin of room temperature ferromagnetism ascribes to the p-p coupling interaction between N 2p and the host 2p states. The charge density difference and Mülliken population analyses provide evidences of charge redistributions. Our results reveal that the polaron transfer may alter the magnetic properties and it is greatly facilitated ferromagnetic coupling if the polaron holes are localized around a single anion dopant.

  14. Tube Feeding Troubleshooting Guide

    MedlinePlus

    ... profile tube also has a stem length). Note: NG and NJ tubes (that go through a person’s ... Immediate Action: • Discontinue feeding. • If you have an NG or NJ tube, and the tube is curled ...

  15. Chest tube insertion

    MedlinePlus

    Chest drainage tube insertion; Insertion of tube into chest; Tube thoracostomy; Pericardial drain ... When your chest tube is inserted, you will lie on your side or sit partly upright, with one arm over your head. Sometimes, ...

  16. Direct phase selection of initial phases from single-wavelength anomalous dispersion (SAD) for the improvement of electron density and ab initio structure determination

    SciTech Connect

    Chen, Chung-De; Huang, Yen-Chieh; Chiang, Hsin-Lin; Hsieh, Yin-Cheng; Guan, Hong-Hsiang; Chuankhayan, Phimonphan; Chen, Chun-Jung

    2014-09-01

    A novel direct phase-selection method to select optimized phases from the ambiguous phases of a subset of reflections to replace the corresponding initial SAD phases has been developed. With the improved phases, the completeness of built residues of protein molecules is enhanced for efficient structure determination. Optimization of the initial phasing has been a decisive factor in the success of the subsequent electron-density modification, model building and structure determination of biological macromolecules using the single-wavelength anomalous dispersion (SAD) method. Two possible phase solutions (ϕ{sub 1} and ϕ{sub 2}) generated from two symmetric phase triangles in the Harker construction for the SAD method cause the well known phase ambiguity. A novel direct phase-selection method utilizing the θ{sub DS} list as a criterion to select optimized phases ϕ{sub am} from ϕ{sub 1} or ϕ{sub 2} of a subset of reflections with a high percentage of correct phases to replace the corresponding initial SAD phases ϕ{sub SAD} has been developed. Based on this work, reflections with an angle θ{sub DS} in the range 35–145° are selected for an optimized improvement, where θ{sub DS} is the angle between the initial phase ϕ{sub SAD} and a preliminary density-modification (DM) phase ϕ{sub DM}{sup NHL}. The results show that utilizing the additional direct phase-selection step prior to simple solvent flattening without phase combination using existing DM programs, such as RESOLVE or DM from CCP4, significantly improves the final phases in terms of increased correlation coefficients of electron-density maps and diminished mean phase errors. With the improved phases and density maps from the direct phase-selection method, the completeness of residues of protein molecules built with main chains and side chains is enhanced for efficient structure determination.

  17. Direct phase selection of initial phases from single-wavelength anomalous dispersion (SAD) for the improvement of electron density and ab initio structure determination

    PubMed Central

    Chen, Chung-De; Huang, Yen-Chieh; Chiang, Hsin-Lin; Hsieh, Yin-Cheng; Guan, Hong-Hsiang; Chuankhayan, Phimonphan; Chen, Chun-Jung

    2014-01-01

    Optimization of the initial phasing has been a decisive factor in the success of the subsequent electron-density modification, model building and structure determination of biological macromolecules using the single-wavelength anomalous dispersion (SAD) method. Two possible phase solutions (ϕ1 and ϕ2) generated from two symmetric phase triangles in the Harker construction for the SAD method cause the well known phase ambiguity. A novel direct phase-selection method utilizing the θDS list as a criterion to select optimized phases ϕam from ϕ1 or ϕ2 of a subset of reflections with a high percentage of correct phases to replace the corresponding initial SAD phases ϕSAD has been developed. Based on this work, reflections with an angle θDS in the range 35–145° are selected for an optimized improvement, where θDS is the angle between the initial phase ϕSAD and a preliminary density-modification (DM) phase ϕDM NHL. The results show that utilizing the additional direct phase-selection step prior to simple solvent flattening without phase combination using existing DM programs, such as RESOLVE or DM from CCP4, significantly improves the final phases in terms of increased correlation coefficients of electron-density maps and diminished mean phase errors. With the improved phases and density maps from the direct phase-selection method, the completeness of residues of protein molecules built with main chains and side chains is enhanced for efficient structure determination. PMID:25195747

  18. AB INITIO STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF MgxCd1-xX (X = S, Se, Te) ALLOYS

    NASA Astrophysics Data System (ADS)

    Noor, N. A.; Shaukat, A.

    2012-12-01

    This study describes structural, electronic and optical properties of MgxCd1-xX (X = S, Se, Te) alloys in the complete range 0≤x ≤1 of composition x in the zinc-blende (ZB) phase with the help of full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method within density functional theory (DFT). In order to calculate total energy, generalized gradient approximation (Wu-Cohen GGA) has been applied, which is based on optimization energy. For electronic structure calculations, the corresponding potential is being optimized by Engel-Vosko GGA formalism. Our calculations reveal the nonlinear variation of lattice constant and bulk modulus with different concentration for the end binary and their ternary alloys, which slightly deviates from Vegard's law. The calculated band structures show a direct band gap for all three alloys with increasing order in the complete range of the compositional parameter x. In addition, we have discussed the disorder parameter (gap bowing) and concluded that the total band gap bowing is substantially influenced by the chemical (electronegativity) contribution. The calculated density of states (DOS) of these alloys is discussed in terms of contribution from various s-, p- and d-states of the constituent atoms and charge density distributions plots are analyzed. Optical properties have been presented in the form of the complex dielectric function ɛ(ω), refractive index n(ω) and extinction coefficient k(ω) as function of the incident photon energy, and the results have been compared with existing experimental data and other theoretical calculations.

  19. Direct phase selection of initial phases from single-wavelength anomalous dispersion (SAD) for the improvement of electron density and ab initio structure determination.

    PubMed

    Chen, Chung-De; Huang, Yen-Chieh; Chiang, Hsin-Lin; Hsieh, Yin-Cheng; Guan, Hong-Hsiang; Chuankhayan, Phimonphan; Chen, Chun-Jung

    2014-09-01

    Optimization of the initial phasing has been a decisive factor in the success of the subsequent electron-density modification, model building and structure determination of biological macromolecules using the single-wavelength anomalous dispersion (SAD) method. Two possible phase solutions (φ1 and φ2) generated from two symmetric phase triangles in the Harker construction for the SAD method cause the well known phase ambiguity. A novel direct phase-selection method utilizing the θ(DS) list as a criterion to select optimized phases φ(am) from φ1 or φ2 of a subset of reflections with a high percentage of correct phases to replace the corresponding initial SAD phases φ(SAD) has been developed. Based on this work, reflections with an angle θ(DS) in the range 35-145° are selected for an optimized improvement, where θ(DS) is the angle between the initial phase φ(SAD) and a preliminary density-modification (DM) phase φ(DM)(NHL). The results show that utilizing the additional direct phase-selection step prior to simple solvent flattening without phase combination using existing DM programs, such as RESOLVE or DM from CCP4, significantly improves the final phases in terms of increased correlation coefficients of electron-density maps and diminished mean phase errors. With the improved phases and density maps from the direct phase-selection method, the completeness of residues of protein molecules built with main chains and side chains is enhanced for efficient structure determination.

  20. Nonsteady Flow in Capillary Tubes

    NASA Astrophysics Data System (ADS)

    Hara, Ayako

    2000-03-01

    Surface phenomena in the field of electron devices and the problem of how long. It takes plants to absorb water during their growth in hydroponic cultivation is attraching the attention of riseachers. However, the related study of non-steady flow in capillary tubes has a number of issues that require investigation. In response to this situation, we made attempted to assess nonsteady fiow in capillary tubes, the liquid rise time and other issues, using a motion equation that takes factors including the friction force of the tube and the surface tension into consideration.

  1. On the Strain Rate Sensitivity of Abs and Abs Plus Fused Deposition Modeling Parts

    NASA Astrophysics Data System (ADS)

    Vairis, A.; Petousis, M.; Vidakis, N.; Savvakis, K.

    2016-06-01

    In this work the effect of strain rate on the tensile strength of fused deposition modeling parts built with Acrylonitrile-butadiene-styrene (ABS) and ABS plus material is presented. ASTM D638-02a specimens were built with ABS and ABS plus and they were tested on a Schenck Trebel Co. tensile test machine at three different test speeds, equal, lower, and higher to the test speed required by the ASTM D638-02a standard. The experimental tensile strength results were compared and evaluated. The fracture surfaces of selected specimens were examined with a scanning electron microscope, to determine failure mode of the filament strands. It was found that, as the test speed increases, specimens develop higher tensile strength and have higher elastic modulus. Specimens tested in the highest speed of the experiment had on average about 10% higher elastic modulus and developed on average about 11% higher tensile strength.

  2. On the Strain Rate Sensitivity of Abs and Abs Plus Fused Deposition Modeling Parts

    NASA Astrophysics Data System (ADS)

    Vairis, A.; Petousis, M.; Vidakis, N.; Savvakis, K.

    2016-09-01

    In this work the effect of strain rate on the tensile strength of fused deposition modeling parts built with Acrylonitrile-butadiene-styrene (ABS) and ABS plus material is presented. ASTM D638-02a specimens were built with ABS and ABS plus and they were tested on a Schenck Trebel Co. tensile test machine at three different test speeds, equal, lower, and higher to the test speed required by the ASTM D638-02a standard. The experimental tensile strength results were compared and evaluated. The fracture surfaces of selected specimens were examined with a scanning electron microscope, to determine failure mode of the filament strands. It was found that, as the test speed increases, specimens develop higher tensile strength and have higher elastic modulus. Specimens tested in the highest speed of the experiment had on average about 10% higher elastic modulus and developed on average about 11% higher tensile strength.

  3. Downhole pulse tube refrigerators

    SciTech Connect

    Swift, G.; Gardner, D.

    1997-12-01

    This report summarizes a preliminary design study to explore the plausibility of using pulse tube refrigeration to cool instruments in a hot down-hole environment. The original motivation was to maintain Dave Reagor`s high-temperature superconducting electronics at 75 K, but the study has evolved to include three target design criteria: cooling at 30 C in a 300 C environment, cooling at 75 K in a 50 C environment, cooling at both 75 K and 30 C in a 250 C environment. These specific temperatures were chosen arbitrarily, as representative of what is possible. The primary goals are low cost, reliability, and small package diameter. Pulse-tube refrigeration is a rapidly growing sub-field of cryogenic refrigeration. The pulse tube refrigerator has recently become the simplest, cheapest, most rugged and reliable low-power cryocooler. The authors expect this technology will be applicable downhole because of the ratio of hot to cold temperatures (in absolute units, such as Kelvin) of interest in deep drilling is comparable to the ratios routinely achieved with cryogenic pulse-tube refrigerators.

  4. Electric field gradients of CeMIn5 (M= Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Forker, M.; Silva, P. R. J.; Cavalcante, J. T. P. D.; Cavalcante, F. H. M.; Ramos, S. M.; Saitovitch, H.; Baggio-Saitovitch, E.; Alonso, R.; Taylor, M.; Errico, L. A.

    2013-04-01

    The electric field gradient (EFG) at the highly dilute nuclear probe 111Cd in the heavy fermion systems CeMIn5, M= Co, Rh, and Ir and YCoIn5 has been investigated by perturbed angular correlation (PAC) measurements of the nuclear electric quadrupole interaction (QI) of 111Cd on In sites. Pure and Sn-doped single crystals prepared by In-flux synthesis and polycrystalline samples prepared by arc melting have been studied. The samples were doped with the PAC probe 111Cd by diffusion of the mother isotope 111In. In all samples, several fractions of 111Cd probe nuclei subject to different QI's have been observed, among them a large fraction of 111Cd in unreacted In metal. Detailed calculations of the EFG at In nuclei and at Cd probes on In sites of pure and Sn-doped CeMIn5 were preformed, using the full-potential augmented plane wave+local orbital (APW+lo) formalism and taking into account different variables such as the electronic structure of the hyperfine probes, probe induced structural distortions, and impurity doping. The excellent agreement between the predicted EFG's and the experimental results allows us to assign two of the observed EFG components to the lattice sites 1c and 4i of the CeMIn5 compounds and to explain the pronounced difference of the EFG at In and Cd probes on the same lattice position. Structural distortions induced by the Cd probe and Sn-doping were found to have little effect on the EFG at the Cd probes. We also show that the local spin density approximation (LSDA) and LDA+U calculations predict very similar equilibrium structures and EFG's at the In/Cd sites. The extension of the experiments and the calculations from CeMIn5 to YCoIn5 and LaCoIn5 have established that the influence of the 4f electrons on the EFG's at impurity sites is negligibly small.

  5. Differences in the surface electronic structure of Ge(001) and Si(001) from angle-resolved photoemission spectroscopy and ab-initio theory

    NASA Astrophysics Data System (ADS)

    Hatch, Richard C.; Seo, Hosung; Ponath, Patrick; Choi, Miri; Posadas, Agham B.; Demkov, Alexander A.

    2014-03-01

    Using high-resolution angle-resolved photoemission spectroscopy (ARPES) we compare the surface electronic structure of both Ge(001) and Si(001) surfaces. Unlike previous ARPES experiments, where the Ge(001) surfaces were prepared using cycles of ion sputtering and annealing, our Ge(001) surfaces were prepared using a combination of wet etching and oxygen plasma cleaning. This new technique has the advantage that it avoids the incomplete healing of surface roughening associated with sputtering and annealing cycles. The ARPES data show that the dimer-derived surface state that determines the charge neutrality level, and thus the Schottky barrier height in Si, is actually a surface resonance in Ge, and the highest occupied state is a bulk state. In order to avoid theory predicting an overlap of the valence and conduction bands, we employed first-principles, hybrid density functional theory (DFT). This theory effectively explains the presence of a number of photoemission features in both Si and Ge. We found it is necessary to incorporate spin-orbit interaction in the hybrid DFT calculations for Ge in order to model ARPES data, and we found a spin-orbit splitting of 0.28 eV both experimentally and theoretically.

  6. Ab initio study of the opto-electronic and elastic properties of MgGaxAl(2 - x)O4

    NASA Astrophysics Data System (ADS)

    Chen, ZhiBin; Tan, Honglin; Yu, Lan; Xiang, Chao

    2015-11-01

    The structural, electronic, elastic and optical properties of Ga-doped MgAl2O4 spinel oxides MgGa x Al(2- x)O4 ( x from 0 to 1.5) have been studied using the pseudopotential plane-wave approach based on density functional theory. The ground state of MgGa x Al(2- x)O4 ( x from 0.5 to 1.5) has been examined and it is predicted that MgGa0.5Al1.5O4 has normal spinel configuration, while MgGaAlO4 and MgGa1.5Al0.5O4 have inverse spinel configuration. The lattice constants of MgGa x Al(2- x)O4 increase with increasing x, while the internal parameter decreases. Calculations of the elastic properties show that these compounds are mechanically stable. The optical properties show that these materials are all transparent in the visible wavelengths region.

  7. Omega-AB

    SciTech Connect

    Siirola, John D.; Slepoy, Alexander; Sprigg, Jr., James A.; Jorgensen, Craig R.; Selzler, Gene; Pryor, Richard J.

    2007-05-01

    A hierarchical, modular modeling environment for hybrid simulations of sequential-modular, systems dynamics, discrete-event, and agent-based paradigms Omega-AB models contain a hierarchically-defined module tree that specifies the execution logic for the simulation, and a multi-network graph that defines the environment within which the simulation occurs. Modules are the fundamental buildinig blocks of an Omega-AB model and can define anything from a basic mathematical operation to a complex behavioral response model. Modules rely on the "plug-in" concept which allows developers to build independent module libraries that are gathered, linked, and instantiated by the Omega-AB engine at run time. Inter-module communication occurs through two complimentary systems: pull-based "ports" for general computation patterns and push-based "plugs" for event processing. The simulation environment is an abstract graph of nodes and links. Agents (module sub-trees headed up by an Agent module) reside at nodes and relate to their neighbors through typed links. To facilitate the construction and visualization of complex, interacting networks with dramatically different structure, Omega-AB provides a system for organizing the nodes into hierarchica trees that describe "slices" of the overall network.

  8. Omega-AB

    2007-05-01

    A hierarchical, modular modeling environment for hybrid simulations of sequential-modular, systems dynamics, discrete-event, and agent-based paradigms Omega-AB models contain a hierarchically-defined module tree that specifies the execution logic for the simulation, and a multi-network graph that defines the environment within which the simulation occurs. Modules are the fundamental buildinig blocks of an Omega-AB model and can define anything from a basic mathematical operation to a complex behavioral response model. Modules rely on the "plug-in" conceptmore » which allows developers to build independent module libraries that are gathered, linked, and instantiated by the Omega-AB engine at run time. Inter-module communication occurs through two complimentary systems: pull-based "ports" for general computation patterns and push-based "plugs" for event processing. The simulation environment is an abstract graph of nodes and links. Agents (module sub-trees headed up by an Agent module) reside at nodes and relate to their neighbors through typed links. To facilitate the construction and visualization of complex, interacting networks with dramatically different structure, Omega-AB provides a system for organizing the nodes into hierarchica trees that describe "slices" of the overall network.« less

  9. Traveling-Wave Tubes

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1998-01-01

    The traveling-wave tube (TWT) is a vacuum device invented in the early 1940's used for amplification at microwave frequencies. Amplification is attained by surrendering kinetic energy from an electron beam to a radio frequency (RF) electromagnetic wave. The demand for vacuum devices has been decreased largely by the advent of solid-state devices. However, although solid state devices have replaced vacuum devices in many areas, there are still many applications such as radar, electronic countermeasures and satellite communications, that require operating characteristics such as high power (Watts to Megawatts), high frequency (below 1 GHz to over 100 GHz) and large bandwidth that only vacuum devices can provide. Vacuum devices are also deemed irreplaceable in the music industry where musicians treasure their tube-based amplifiers claiming that the solid-state and digital counterparts could never provide the same "warmth" (3). The term traveling-wave tube includes both fast-wave and slow-wave devices. This article will concentrate on slow-wave devices as the vast majority of TWTs in operation fall into this category.

  10. Antagonistic properties of a natural product - Bicuculline with the gamma-aminobutyric acid receptor: Studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory

    NASA Astrophysics Data System (ADS)

    Srivastava, Anubha; Tandon, Poonam; Jain, Sudha; Asthana, B. P.

    2011-12-01

    (+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap Δ E, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline.

  11. Structure determination of propanal by joint analysis of gas electron diffraction, microwave and infrared spectroscopy, including constraints and a valence force field from geometry relaxed ab-initio calculations

    NASA Astrophysics Data System (ADS)

    Van Nuffel, P.; Van Den Enden, L.; Van Alsenoy, C.; Geise, H. J.

    1984-04-01

    The structure and conformational equilibrium of CH 3-SYN and CH 3-SKEW conformers of propanal were studied by joint analysis of gas electron diffraction, microwave and infrared data, including constraints obtained after ab-initio relaxations (4-21G basis set) of the molecule. A valence force field was calculated for both conformers and scaled upon experimental IR frequencies; theoretical frequencies and band intensities are compared to experimental ones. Rotamer populations of CH 3-SYN and CH 3-SKEW were found to be 81 and 19%, respectively, at 300 K. The following best-fitting rg/ rα parameters were obtained as: r(OC) = 1.209(4) Å, r(C2C3) = 1.515(9) Å, r(C3C4) = 1.521(9) Å for CH 3-SYN and (with lower reliability) 1.569(45) Å for CH 3-SKEW, = 1.127(4) Å, ∠O=CC = 124.5(3)°(SYN) and 125.1(3)° (SKEW), ∠CCC = 113.8(4)° (SYN) and 110.2(4)° (SKEW), torsion angle around C2C3 = 123.7(2.6)° for CH 3-SKEW.

  12. Time-dependent quantum wave packet study of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction on a new ab initio potential energy surface for the ground electronic state (1{sup 2}A Prime )

    SciTech Connect

    Hu Mei; Liu Xinguo; Tan Ruishan; Li Hongzheng; Xu Wenwu

    2013-05-07

    A new global potential energy surface for the ground electronic state (1{sup 2}A Prime ) of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV.

  13. The effect of nitrogen doping on magnetic and electronic properties of Fe0.98TM0.02S2 pyrite (TM=V or Cr): Ab-initio calculations

    NASA Astrophysics Data System (ADS)

    Ziat, Younes; Zarhri, Zakaryaa; Hammi, Maryama; Slassi, Amine; Echihi, Siham; El Kenz, Abdallah; Benyoussef, Abdelilah

    2016-07-01

    The ab-initio calculations, based on the Korringa-Kohn-Rostoker approximation combined with Coherent Potential Approximation (KKR-CPA) and the local density approximation (LDA) have been used to study the electronic and magnetic properties of 3% of N-doped Fe0.98TM0.02S2 (TM=V or Cr) pyrite. The N is occurred as a non-metallic impurity to evaluate its effect on conductivity type and the stability of the studied systems. Our investigation confirms the p-type conductivity. The stabilization of the ferromagnetic state in N-doped Fe0.98V0.02S2 is observed due to the incorporation of N impurity. The majority-spin related to t2g+ is located around the Fermi level. And the ferromagnetic state connected to the half metal is potentially utilized in spintronic field. In Fe0.98Cr0.02S1.97N0.03, the 3% of N induced a hybridization between (Cr[3d] and N[2p]). We predicted an enlargement of the peak of the Cr[3d]. In addition, the total moment of the studied systems is augmented as well as the Curie temperature (TC).

  14. Structural, vibrational, electronic, NMR, NLO and reactivity analyses of (3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one (OPEDI) by ab initio HF and DFT calculations.

    PubMed

    Sridevi, C; Velraj, G

    2013-04-15

    This study represents the vibrational, electronic, NMR, NLO, reactivity and structural aspects of (3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one (OPEDI). A detailed interpretation of the FT-IR, FT-Raman, UV and NMR spectra were reported. Theoretical calculations were performed by ab initio HF and density functional theory (DFT)/B3LYP method using 6-311++G(d,p) basis sets. The most preferred Z isomer (cis-configuration) was confirmed through PES scan studies. The vibrational wavenumbers and potential energy distribution (PED) of various normal modes were calculated. The lower frontier orbital energy gap and high dipole moment of OPEDI illustrates the high reactivity. The stability and charge delocalization of the molecule was studied by natural bond orbital (NBO) analysis. OPEDI exhibited good nonlinear optical activity and was 13 times greater than that of urea. Molecular electrostatic potential (MEP) was carried out for predicting the reactive sites. The NMR results indicated that the observed chemical shifts depend not only on the structure of the molecule being studied, but also on the solvent used.

  15. Tube furnace

    DOEpatents

    Foster, Kenneth G.; Frohwein, Eugene J.; Taylor, Robert W.; Bowen, David W.

    1991-01-01

    A vermiculite insulated tube furnace is heated by a helically-wound resistance wire positioned within a helical groove on the surface of a ceramic cylinder, that in turn is surroundingly disposed about a doubly slotted stainless steel cylindrical liner. For uniform heating, the pitch of the helix is of shorter length over the two end portions of the ceramic cylinder. The furnace is of large volume, provides uniform temperature, offers an extremely precise programmed heating capability, features very rapid cool-down, and has a modest electrical power requirement.

  16. Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO{sub 2} nanowires

    SciTech Connect

    Schoeters, Bob; Leenaerts, Ortwin Partoens, Bart; Pourtois, Geoffrey

    2015-09-14

    We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO{sub 2} core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO{sub 2} NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO{sub 2} core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.

  17. Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires

    NASA Astrophysics Data System (ADS)

    Schoeters, Bob; Leenaerts, Ortwin; Pourtois, Geoffrey; Partoens, Bart

    2015-09-01

    We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.

  18. Electron

    NASA Astrophysics Data System (ADS)

    Springford, Michael

    1997-03-01

    1. J. J. Thomson and the discovery of the electron A. B. P. Pippard; 2. The isolated electron W. N. Cottingham; 3. The relativistic electron D. I. Olive; 4. The electron glue B. L. Gyorffy; 5. The electron fluid P. Coleman; 6. The magnetic electron G. G. Lonzarich; 7. The paired electron A. J. Leggett; 8. The heavy electron M. Springford; 9. The coherent electron Y. Imry and M. Peskin; 10. The composite electron R. Nicholas; 11. The electron in the cosmos M. S. Longair.

  19. Electron

    NASA Astrophysics Data System (ADS)

    Springford, Michael

    2008-12-01

    1. J. J. Thomson and the discovery of the electron A. B. P. Pippard; 2. The isolated electron W. N. Cottingham; 3. The relativistic electron D. I. Olive; 4. The electron glue B. L. Gyorffy; 5. The electron fluid P. Coleman; 6. The magnetic electron G. G. Lonzarich; 7. The paired electron A. J. Leggett; 8. The heavy electron M. Springford; 9. The coherent electron Y. Imry and M. Peskin; 10. The composite electron R. Nicholas; 11. The electron in the cosmos M. S. Longair.

  20. Tapered pulse tube for pulse tube refrigerators

    DOEpatents

    Swift, Gregory W.; Olson, Jeffrey R.

    1999-01-01

    Thermal insulation of the pulse tube in a pulse-tube refrigerator is maintained by optimally varying the radius of the pulse tube to suppress convective heat loss from mass flux streaming in the pulse tube. A simple cone with an optimum taper angle will often provide sufficient improvement. Alternatively, the pulse tube radius r as a function of axial position x can be shaped with r(x) such that streaming is optimally suppressed at each x.

  1. Collapse Tubes

    NASA Technical Reports Server (NTRS)

    2006-01-01

    [figure removed for brevity, see original site] Context image for PIA02154 Collapse Tubes

    The discontinuous channels in this image are collapsed lava tubes.

    Image information: VIS instrument. Latitude -19.7N, Longitude 317.5E. 17 meter/pixel resolution.

    Note: this THEMIS visual image has not been radiometrically nor geometrically calibrated for this preliminary release. An empirical correction has been performed to remove instrumental effects. A linear shift has been applied in the cross-track and down-track direction to approximate spacecraft and planetary motion. Fully calibrated and geometrically projected images will be released through the Planetary Data System in accordance with Project policies at a later time.

    NASA's Jet Propulsion Laboratory manages the 2001 Mars Odyssey mission for NASA's Office of Space Science, Washington, D.C. The Thermal Emission Imaging System (THEMIS) was developed by Arizona State University, Tempe, in collaboration with Raytheon Santa Barbara Remote Sensing. The THEMIS investigation is led by Dr. Philip Christensen at Arizona State University. Lockheed Martin Astronautics, Denver, is the prime contractor for the Odyssey project, and developed and built the orbiter. Mission operations are conducted jointly from Lockheed Martin and from JPL, a division of the California Institute of Technology in Pasadena.

  2. Ab initio molecular dynamics.

    PubMed

    Laasonen, Kari

    2013-01-01

    In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The biochemical applications have not been discussed in depth.

  3. A tube-in-tube thermophotovoltaic generator

    SciTech Connect

    Ashcroft, J.; Campbell, B.; Depoy, D.

    1996-12-31

    A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell.

  4. Tube-in-tube thermophotovoltaic generator

    DOEpatents

    Ashcroft, John; Campbell, Brian; DePoy, David

    1998-01-01

    A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell.

  5. Tube-in-tube thermophotovoltaic generator

    DOEpatents

    Ashcroft, J.; Campbell, B.; DePoy, D.

    1998-06-30

    A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell. 8 figs.

  6. Gastrostomy feeding tube - bolus

    MedlinePlus

    Feeding - gastrostomy tube - bolus; G-tube - bolus; Gastrostomy button - bolus; Bard Button - bolus; MIC-KEY - bolus ... Your child's gastrostomy tube (G-tube) is a special tube in your child's stomach that will help deliver food and medicines until your ...

  7. Ab initio non-relativistic spin dynamics

    SciTech Connect

    Ding, Feizhi; Goings, Joshua J.; Li, Xiaosong; Frisch, Michael J.

    2014-12-07

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li{sub 3} molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  8. Ab initio non-relativistic spin dynamics

    NASA Astrophysics Data System (ADS)

    Ding, Feizhi; Goings, Joshua J.; Frisch, Michael J.; Li, Xiaosong

    2014-12-01

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li3 molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  9. Ab initio infrared and Raman spectra

    NASA Technical Reports Server (NTRS)

    Fredkin, D. R.; White, S. R.; Wilson, K. R.; Komornicki, A.

    1983-01-01

    It is pointed out that with increased computer power and improved computational techniques, such as the gradients developed in recent years, it is becoming practical to compute spectra ab initio, from the fundamental constants of nature, for systems of increasing complexity. The present investigation has the objective to explore several possible ab initio approaches to spectra, giving particular attention to infrared and nonresonance Raman. Two approaches are discussed. The sequential approach, in which first the electronic part and then later the nuclear part of the Born-Oppenheimer approximation is solved, is appropriate for small systems. The simultaneous approach, in which the electronic and nuclear parts are solved at the same time, is more appropriate for many-atom systems. A review of the newer quantum gradient techniques is provided, and the infrared and Raman spectral band contours for the water molecule are computed.

  10. Tube bundle system

    PubMed Central

    Marchewka, W.; Mohamed, K.; Addis, J.; Karnack, F.

    2015-01-01

    A tube bundle system (TBS) is a mechanical system for continuously drawing gas samples through tubes from multiple monitoring points located in an underground coal mine. The gas samples are drawn via vacuum pump to the surface and are typically analyzed for oxygen, methane, carbon dioxide and carbon monoxide. Results of the gas analyses are displayed and recorded for further analysis. Trends in the composition of the mine atmosphere, such as increasing methane or carbon monoxide concentration, can be detected early, permitting rapid intervention that prevents problems, such as a potentially explosive atmosphere behind seals, fire or spontaneous combustion. TBS is a well-developed technology and has been used in coal mines around the world for more than 50 years. Most longwall coal mines in Australia deploy a TBS, usually with 30 to 40 monitoring points as part of their atmospheric monitoring. The primary uses of a TBS are detecting spontaneous combustion and maintaining sealed areas inert. The TBS might also provide mine atmosphere gas composition data after a catastrophe occurs in an underground mine, if the sampling tubes are not damaged. TBSs are not an alternative to statutory gas and ventilation airflow monitoring by electronic sensors or people; rather, they are an option to consider in an overall mine atmosphere monitoring strategy. This paper describes the hardware, software and operation of a TBS and presents one example of typical data from a longwall coal mine PMID:26306052

  11. An ab initio study of the size-dependent mechanical behavior of single-walled AlN nanotubes

    NASA Astrophysics Data System (ADS)

    Hao, Jun-Hua; Wang, Yu-Fang; Yin, Yu-Hua; Jiang, Run; Wang, Yun-Feng; Jin, Qing-Hua

    2015-07-01

    Employing ab initio electronic structure calculations combined with the linear combination of atomic orbitals (LCAO) we have investigated a size dependence of mechanical behavior in single-walled AlN nanotubes with armchair and zigzag forms. A simple procedure of nanotubes construction based on the wurtzite (0 0 1) slab with monolayer rolling and subsequent cylindrical coordinate system introduction is suggested. The present calculations indicate that the Young's modulus and electronic band gap of these tubes are increased monotonically as the radius increases, but decreases with the Al-N bond length. In addition, the amount of charge transfer calculated by the Mulliken's population analysis is introduced to explain clearly the strength of bonding between Al and N atoms in single-walled AlN nanotubes.

  12. Sizing-tube-fin space radiators

    NASA Technical Reports Server (NTRS)

    Peoples, J. A.

    1978-01-01

    Temperature and size considerations of the tube fin space radiator were characterized by charts and equations. An approach of accurately assessing rejection capability commensurate with a phase A/B level output is reviewed. A computer program, based on Mackey's equations, is also presented which sizes the rejection area for a given thermal load. The program also handles the flow and thermal considerations of the film coefficient.

  13. Ultrasonic Inspection Of Welds On Tube Fittings

    NASA Technical Reports Server (NTRS)

    Ray, Arjun N.; Nummelin, John L.

    1996-01-01

    Scanning ultrasonic apparatus designed for use in nondestructive inspection of electron-beam welds between heat-exchanger tube and end fittings. Includes ultrasonic probe, scanning mechanism, ultrasonic-signal-generating and -processing circuits, and computers. Not necessary to immerse any part of apparatus or tube/fitting assembly in water during inspection. Output ultrasonic-test signals displayed on computer to reveal defects.

  14. Heat exchanger tube mounts

    DOEpatents

    Wolowodiuk, W.; Anelli, J.; Dawson, B.E.

    1974-01-01

    A heat exchanger in which tubes are secured to a tube sheet by internal bore welding is described. The tubes may be moved into place in preparation for welding with comparatively little trouble. A number of segmented tube support plates are provided which allow a considerable portion of each of the tubes to be moved laterally after the end thereof has been positioned in preparation for internal bore welding to the tube sheet. (auth)

  15. Correlated ab initio investigations on the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the O2-(X2Πg)-HF(X1Σ+) complex

    NASA Astrophysics Data System (ADS)

    Fawzy, Wafaa M.; Elsayed, Mahmoud; Zhang, Yuchen

    2013-01-01

    This work reports the first highly correlated ab initio study of the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the O_2^ - (X{}^2Π _g) - HF(X{}^1Σ^+) complex. Accurate electronic structure calculations were performed using the coupled cluster method including single and double excitations with addition of the perturbative triples correction [CCSD(T)] with the Dunning's correlation consistent basis sets aug-cc-pVnZ, n = 2-5. Also, the explicitly correlated CCSD(T)-F12a level of theory was employed with the AVnZ basis as well as the Peterson and co-workers VnZ-F12 basis sets with n = 2 and 3. Results of all levels of calculations predicted two equivalent minimum energy structures of planar geometry and Cs symmetry along the A″ surface of the complex, whereas the A' surface is repulsive. Values of the geometrical parameters and the counterpoise corrected dissociation energies (Cp-De) that were calculated using the CCSD(T)-F12a/VnZ-F12 level of theory are in excellent agreement with those obtained from the CCSD(T)/aug-cc-pV5Z calculations. The minimum energy structure is characterized by a very short hydrogen bond of length of 1.328 Å, with elongation of the HF bond distance in the complex by 0.133 Å, and De value of 32.313 Kcal/mol. Mulliken atomic charges showed that 65% of the negative charge is localized on the hydrogen bonded end of the superoxide radical and the HF unit becomes considerably polarized in the complex. These results suggest that the hydrogen bond is an incipient ionic bond. Exploration of the potential energy surface confirmed the identified minimum and provided support for vibrationally induced intramolecular proton transfer within the complex. The T-shaped geometry that possesses C2v symmetry presents a saddle point on the top of the barrier to the in-plane bending of the hydrogen above and below the axis that connects centers of masses of the monomers. The height of this barrier is 7

  16. Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

    SciTech Connect

    Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; Borden, Weston Thatcher; Piecuch, Piotr

    2015-12-09

    In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D4h-symmetric, 1,2,3,4-cyclobutanetetraone (C4O4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π(1A1g) state, the singlet 10π(1A1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π(1A1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π(1B2u) and 9π(3B2u), respectively, originating from single occupancy of the HOMO and LUMO. Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π(3B2u) < 8π(1A1g) < 9π(1B2u) < 10π(1A1g) and that the 8π(1A1g) - 9π(3B2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.

  17. High contrast cathode ray tube

    NASA Technical Reports Server (NTRS)

    Lisovicz, E. J.; Catlaw, T. G. (Inventor)

    1971-01-01

    A layer of material is described, which contains fine grains of phosphor material stimulated by electrons to produce visible radiation. The layer, which also contains fine grains of cobalt oxide, is deposited on the glass screen of a cathode ray tube to provide high contrast, by absorbing most of the visible radiation which is directed to the layer through the screen, while not materially affecting the visible light which the phosphor material produces in response to the electron stimulation.

  18. Comparison of five blood-typing methods for the feline AB blood group system

    PubMed Central

    Seth, Mayank; Jackson, Karen V.; Giger, Urs

    2011-01-01

    Objective To compare the ease of use and accuracy of 5 feline AB blood-typing methods: card agglutination (CARD), immunochromatographic cartridge (CHROM), gel-based (GEL), and conventional slide (SLIDE) and tube (TUBE) agglutination assays. Sample Population 490 anticoagulated blood samples from sick and healthy cats submitted to the Transfusion or Clinical Laboratory at the Veterinary Hospital of the University of Pennsylvania. Procedures Sample selection was purposely biased toward those from anemic, type B, or type AB cats or those with autoagglutination. All blood samples were tested by use of GEL, SLIDE, and TUBE methods. Fifty-eight samples were also tested by use of CARD and CHROM methods. The presence of alloantibodies in all cats expressing the B antigen as detected by use of any method was also assessed. Results Compared with the historical gold-standard TUBE method, good to excellent agreement was achieved with the other typing tests: CARD, 53 of 58 (91% agreement); CHROM, 55 of 58 (95%); GEL, 487 of 490 (99%); and SLIDE, 482 of 487 (99%; 3 samples were excluded because of autoagglutination). Four of the samples with discordant test results originated from cats with FeLV-related anemia. Conclusions and Clinical Relevance Current laboratory and in-clinic methods provide simple and accurate typing for the feline AB blood group system with few discrepancies. Retyping after in-clinic typing with the GEL or TUBE laboratory methods is recommended to confirm any type B or AB cats. PMID:21281194

  19. Ab initio Study of HZnF

    NASA Astrophysics Data System (ADS)

    Hayashi, S.; Léonard, C.; Chambaud, G.

    2009-11-01

    On the basis of highly correlated ab initio calculations, an accurate determination of the electronic structure and of the rovibrational spectroscopy has been performed for the electronic ground state of the HZnF system. Using effective core pseudopotentials for the Zn and F atoms and associated aug-cc-pVQZ basis sets, we have calculated, at the multireference configuration interaction level including the Davidson correction, the three-dimensional potential energy surface of the X1Σ+ ground state. The rovibrational energy levels have been obtained variationally, and the results have been discussed and compared with existing experimental data on the ground state of the close system HZnCl, which exhibits a complicated vibration-rotation spectrum. Our analysis shows that the nature of the H-ZnF bond is quite similar to that of the H-ZnCl bond, according to their bond lengths, harmonic frequencies of the H-Zn stretching mode, and dissociation energies into H and ZnF/ZnCl. The ab initio study of the electronic ground and excited states of ZnH and ZnH+ are also presented using similar level of calculations. Characteristic constants are given for the first bounded electronic states correlating to the first two dissociation asymptotes of the neutral and ionic diatomics.

  20. Ab Initio Study of Polonium

    SciTech Connect

    Zabidi, Noriza Ahmad; Kassim, Hasan Abu; Shrivastava, Keshav N.

    2008-05-20

    Polonium is the only element with a simple cubic (sc) crystal structure. Atoms in solid polonium sit at the corners of a simple cubic unit cell and no where else. Polonium has a valence electron configuration 6s{sup 2}6p{sup 4} (Z = 84). The low temperature {alpha}-phase transforms into the rhombohedral (trigonal) {beta} structure at {approx}348 K. The sc {alpha}-Po unit cell constant is a = 3.345 A. The beta form of polonium ({beta}-Po) has the lattice parameters, a{sub R} = 3.359 A and a rhombohedral angle 98 deg. 13'. We have performed an ab initio electronic structure calculation by using the density functional theory. We have performed the calculation with and without spin-orbit (SO) coupling by using both the LDA and the GGA for the exchange-correlations. The k-points in a simple cubic BZ are determined by R (0.5, 0.5, 0.5), {gamma} (0, 0, 0), X (0.5, 0, 0), M (0.5, 0.5, 0) and {gamma} (0, 0, 0). Other directions of k-points are {gamma} (0, 0, 0), X (0.5, 0, 0), R (0.5, 0.5, 0.5) and {gamma} (0, 0, 0). The SO splittings of p states at the {gamma} point in the GGA+SO scheme for {alpha}-Po are 0.04 eV and 0.02 eV while for the {beta}-Po these are 0.03 eV and 0.97 eV. We have also calculated the vibrational spectra for the unit cells in both the structures. We find that exchanging of a Po atom by Pb atom produces several more bands and destabilizes the {beta} phase.

  1. Torsion Tests of Tubes

    NASA Technical Reports Server (NTRS)

    Stang, Ambrose H; Ramberg, Walter; Back, Goldie

    1937-01-01

    This report presents the results of tests of 63 chromium-molybdenum steel tubes and 102 17st aluminum-alloy tubes of various sizes and lengths made to study the dependence of the torsional strength on both the dimensions of the tube and the physical properties of the tube material. Three types of failure are found to be important for sizes of tubes frequently used in aircraft construction: (1) failure by plastic shear, in which the tube material reached its yield strength before the critical torque was reached; (2) failure by elastic two-lobe buckling, which depended only on the elastic properties of the tube material and the dimensions of the tube; and (3) failure by a combination of (1) and (2) that is, by buckling taking place after some yielding of the tube material.

  2. Calculation of x-ray spectra emerging from an x-ray tube. Part I. Electron penetration characteristics in x-ray targets

    SciTech Connect

    Poludniowski, Gavin G.; Evans, Philip M.

    2007-06-15

    The penetration characteristics of electron beams into x-ray targets are investigated for incident electron kinetic energies in the range 50-150 keV. The frequency densities of electrons penetrating to a depth x in a target, with a fraction of initial kinetic energy, u, are calculated using Monte Carlo methods for beam energies of 50, 80, 100, 120 and 150 keV in a tungsten target. The frequency densities for 100 keV electrons in Al, Mo and Re targets are also calculated. A mixture of simple modeling with equations and interpolation from data is used to generalize the calculations in tungsten. Where possible, parameters derived from the Monte Carlo data are compared to experimental measurements. Previous electron transport approximations in the semiempirical models of other authors are discussed and related to this work. In particular, the crudity of the use of the Thomson-Whiddington law to describe electron penetration and energy loss is highlighted. The results presented here may be used towards calculating the target self-attenuation correction for bremsstrahlung photons emitted within a tungsten target.

  3. HIGH CURRENT COAXIAL PHOTOMULTIPLIER TUBE

    DOEpatents

    Glass, N.W.

    1960-01-19

    A medium-gain photomultiplier tube having high current output, fast rise- time, and matched output impedance was developed. The photomultiplier tube comprises an elongated cylindrical envelope, a cylindrical anode supported at the axis of the envelope, a plurality of elongated spaced opaque areas on the envelope, and a plurality of light admitting windows. A photo-cathode is supported adjacent to each of the windows, and a plurality of secondary emissive dynodes are arranged in two types of radial arrays which are alternately positioned to fill the annular space between the anode and the envelope. The dynodes are in an array being radially staggered with respect to the dynodes in the adjacent array, the dynodes each having a portion arranged at an angle with respect to the electron path, such that electrons emitted by each cathode undergo multiplication upon impingement on a dynode and redirected flight to the next adjacent dynode.

  4. Ab interno trabeculectomy.

    PubMed

    Pantcheva, Mina B; Kahook, Malik Y

    2010-10-01

    Anterior chamber drainage angle surgery, namely trabeculotomy and goniotomy, has been commonly utilized in children for many years. Its' reported success has ranged between 68% and 100% in infants and young children with congenital glaucoma. However, the long-term success of these procedures has been limited in adults presumably due to the formation of anterior synechiae (AS) in the postoperative phase. Recently, ab interno trabeculectomy with the Trabectome™ has emerged as a novel surgical approach to effectively and selectively remove and ablate the trabecular meshwork and the inner wall of the Schlemm's canal in an attempt to avoid AS formation or other forms of wound healing with resultant closure of the cleft. This procedure seems to have an appealing safety profile with respect to early hypotony or infection if compared to trabeculectomy or glaucoma drainage device implantation. This might be advantageous in some of the impoverish regions of the Middle East and Africa where patients experience difficulties keeping up with their postoperative visits. It is important to note that no randomized trial comparing the Trabectome to other glaucoma procedures appears to have been published to date. Trabectome surgery is not a panacea, however, and it is associated with early postoperative intraocular pressure spikes that may require additional glaucoma surgery as well as a high incidence of hyphema. Reported results show that postoperative intraocular pressure (IOP) remains, at best, in the mid-teen range making it undesirable in patients with low-target IOP goals. A major advantage of Trabectome surgery is that it does not preclude further glaucoma surgery involving the conjunctiva, such as a trabeculectomy or drainage device implantation. As prospective randomized long-term clinical data become available, we will be better positioned to elucidate the exact role of this technique in the glaucoma surgical armamentarium. PMID:21180426

  5. Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Head-Gordon, Martin; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

  6. Tracheostomy tube - speaking

    MedlinePlus

    ... this page: //medlineplus.gov/ency/patientinstructions/000465.htm Tracheostomy tube - speaking To use the sharing features on ... are even speaking devices that can help you. Tracheostomy Tubes and Speaking Air passing through vocal cords ( ...

  7. Glass tube splitting tool

    NASA Technical Reports Server (NTRS)

    Klein, J. A.; Murray, C. D.; Stein, J. A.

    1971-01-01

    Tool accurately splits glass tubing so cuts are aligned 180 deg apart and reassembled tube forms low pressure, gastight enclosure. Device should interest industries using cylindrical closed glass containers.

  8. Neural Tube Defects

    MedlinePlus

    Neural tube defects are birth defects of the brain, spine, or spinal cord. They happen in the first month ... she is pregnant. The two most common neural tube defects are spina bifida and anencephaly. In spina ...

  9. Eustachian tube (image)

    MedlinePlus

    ... are more common in children because their eustachian tubes are shorter, narrower, and more horizontal than in ... become trapped when the tissue of the eustachian tube becomes swollen from colds or allergies. Bacteria trapped ...

  10. Feeding tube - infants

    MedlinePlus

    ... tube is misplaced and not in the proper position, the baby may have problems with: An abnormally slow heart rate (bradycardia) Breathing Spitting up Rarely, the feeding tube can puncture the stomach.

  11. A shock-tube determination of the CN ground state dissociation energy and electronic transition moments for the CN violet and red band systems

    NASA Technical Reports Server (NTRS)

    Arnold, J. O.; Nicholls, R. W.

    1973-01-01

    The CN ground state dissociation energy and the sum of squares of the electronic transition moments of the CN violet bands have been simultaneously determined from spectral emission measurements behind incident shock waves. The unshocked test gases were composed of various CO2-CO-N2-Ar mixtures, and the temperatures behind the incident shocks ranged from 3500 to 8000 K. The variation of the electronic transition moment with internuclear separation was found to be small for both the CN violet and red band systems.

  12. Coke from small-diameter tubes analyzed

    SciTech Connect

    Albright, L.F.

    1988-08-29

    The mechanism for coke deposit formation and the nature of the coke itself can vary with the design of the ethylene furnace tube bank. In this article, coke deposits from furnaces with small-diameter pyrolysis tubes are examined. The samples were taken from four furnaces of identical design (Plant B). As in both the first and second installments of the series, the coke deposits were examined using a scanning electron microscope (SEM) and an energy dispersive X-ray analyzer (EDAX). The deposits from the small-diameter tubes are compared with the coke deposits from the furnace discussed in earlier articles. Analysis of the coke in both sets of samples are then used to offer recommendations for improved decoking procedures, operating procedures, better feed selection, and better selection of the metallurgy used in furnace tubes, to extend the operating time of the furnace tubes by reducing the amount and type of coke build up.

  13. Autonomous Biological System (ABS) experiments.

    PubMed

    MacCallum, T K; Anderson, G A; Poynter, J E; Stodieck, L S; Klaus, D M

    1998-12-01

    Three space flight experiments have been conducted to test and demonstrate the use of a passively controlled, materially closed, bioregenerative life support system in space. The Autonomous Biological System (ABS) provides an experimental environment for long term growth and breeding of aquatic plants and animals. The ABS is completely materially closed, isolated from human life support systems and cabin atmosphere contaminants, and requires little need for astronaut intervention. Testing of the ABS marked several firsts: the first aquatic angiosperms to be grown in space; the first higher organisms (aquatic invertebrate animals) to complete their life cycles in space; the first completely bioregenerative life support system in space; and, among the first gravitational ecology experiments. As an introduction this paper describes the ABS, its flight performance, advantages and disadvantages.

  14. Microhole Tubing Bending Report

    DOE Data Explorer

    Oglesby, Ken

    2012-01-01

    A downhole tubing bending study was made and is reported herein. IT contains a report and 2 excel spreadsheets to calculate tubing bending and to estimate contact points of the tubing to the drilled hole wall (creating a new support point).

  15. Photomultiplier Tubes: Calibration and Neutrino Physics

    SciTech Connect

    Damon, Edward; Maricic, Jelena

    2010-03-30

    Photomultiplier Tubes are devices designed to amplify very small light signals, on the order of single photons, to levels that are detectable by conventional electronics. Such a high level of amplification, however, comes with a quite a few potential problems, as the relationship between a light signal in and the current out- the response of the system- can be difficult to determine, meaning that photomultiplier tubes' use in scientific research requires a great deal of sensitive calibration. Once calibrated, the photomultiplier tube is a tool that can be used on a number of interesting problems, including the field of neutrino physics. This work deals with the use of photomultiplier tubes' use in the upcoming Double Chooz experiment to determine the mixing angle theta{sub 13}, between different neutrino mass eigenstates. Calibration of the tubes requires measurement of the charge characteristics, most notably, the gain, pedestal, and the dark rate of a tube. Moreover, for all modern tubes, there is an additional feature which can be used to calibrate the system, the single photo electron peak, which describes the response of the tube to a single photon. Some theories predict higher order effects, in addition to the single photoelectron peak, including things like incomplete multiplication of a single photon electron, features which are theoretically able to be determined by a detailed examination of the single photoelectron peak. This paper goes through the methods of calibrating a phototubes both with and without a single photoelectron peak, and is unable to determine conclusively whether or not partial multiplication is able to explain certain features of photomultiplier tubes with a single photoelectron peak.

  16. 21 CFR 868.5800 - Tracheostomy tube and tube cuff.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 21 Food and Drugs 8 2014-04-01 2014-04-01 false Tracheostomy tube and tube cuff. 868.5800 Section... (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Therapeutic Devices § 868.5800 Tracheostomy tube and tube cuff. (a) Identification. A tracheostomy tube and tube cuff is a device intended to be placed into...

  17. 21 CFR 868.5800 - Tracheostomy tube and tube cuff.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Tracheostomy tube and tube cuff. 868.5800 Section... (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Therapeutic Devices § 868.5800 Tracheostomy tube and tube cuff. (a) Identification. A tracheostomy tube and tube cuff is a device intended to be placed into...

  18. 21 CFR 868.5800 - Tracheostomy tube and tube cuff.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Tracheostomy tube and tube cuff. 868.5800 Section... (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Therapeutic Devices § 868.5800 Tracheostomy tube and tube cuff. (a) Identification. A tracheostomy tube and tube cuff is a device intended to be placed into...

  19. 21 CFR 868.5800 - Tracheostomy tube and tube cuff.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 8 2012-04-01 2012-04-01 false Tracheostomy tube and tube cuff. 868.5800 Section... (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Therapeutic Devices § 868.5800 Tracheostomy tube and tube cuff. (a) Identification. A tracheostomy tube and tube cuff is a device intended to be placed into...

  20. 21 CFR 868.5800 - Tracheostomy tube and tube cuff.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 8 2013-04-01 2013-04-01 false Tracheostomy tube and tube cuff. 868.5800 Section... (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Therapeutic Devices § 868.5800 Tracheostomy tube and tube cuff. (a) Identification. A tracheostomy tube and tube cuff is a device intended to be placed into...

  1. REACTOR COOLANT TUBE SEAL

    DOEpatents

    Morris, W.J.

    1958-12-01

    A plle-flattenlng control element and a fluid seal therefore to permit movement of the element into a liquld contnining region of a neutronlc reactor are described. The device consists of flattened, thin-walled aluminum tubing contalnlng a uniform mixture of thermal neutron absorbing material, and a number of soft rubber closures for the process tubes, having silts capable of passing the flattened elements therethrough, but effectively sealing the process tubes against fluld leaknge by compression of the rubber. The flattened tubing is sufficiently flexible to enable it to conform to the configuratlon of the annular spacing surrounding the fuel elements ln the process tubes.

  2. Gated SIT Vidicon Streak Tube

    NASA Astrophysics Data System (ADS)

    Dunbar, D. L.; Yates, G. J.; Black, J. P.

    1986-01-01

    A recently developed prototype streak tube designed to produce high gain and resolution by incorporating the streak and readout functions in one envelope thereby minimizing photon-to-charge transformations and eliminating external coupling losses is presented. The tube is based upon a grid-gated Silicon-Intensified-Target Vidicon (SITV) with integral Focus Projection Scan (FPS) TV readout. Demagnifying electron optics (m=0.63) in the image section map the 40-mm-diameter photocathode image unto a 25-mm-diameter silicon target where gains >= 103 are achieved with only 10 KV accelerating voltage. This is compared with much lower gains (~ 50) at much higher voltages (~ 30 KV) reported for streak tubes using phosphor screens. Because SIT technology is well established means for electron imaging in vacuum, such fundamental problems as "backside thinning" required for electron imaging unto CCDs do not exist. The high spatial resolution (~ 30 1p/mm), variable scan formats, and high speed electrostatic deflection (250 mm2 areas are routinely rastered with 256 scan lines in 1.6 ms) available from FPS readout add versatility not available in CCD devices. Theoretical gain and spatial resolution for this design (developed jointly by Los Alamos National Laboratory and General Electric Co.) are compared with similar calculations and measured data obtained for RCA 73435 streaks fiber optically coupled to (1) 25-mm-diameter SIT FPS vidicons and (2) 40-mm-diameter MCPTs (proximity-focused microchannel plate image intensifier tubes) fiber optically coupled to 18-mm-diameter Sb2S3 FPS vidicons. Sweep sensitivity, shutter ratio, and record lengths for nanosecond duration (20 to 200 ns) streak applications are discussed.

  3. Intercostal drainage tube or intracardiac drainage tube?

    PubMed Central

    Anitha, N.; Kamath, S. Ganesh; Khymdeit, Edison; Prabhu, Manjunath

    2016-01-01

    Although insertion of chest drain tubes is a common medical practice, there are risks associated with this procedure, especially when inexperienced physicians perform it. Wrong insertion of the tube has been known to cause morbidity and occasional mortality. We report a case where the left ventricle was accidentally punctured leading to near-exsanguination. This report is to highlight the need for experienced physicians to supervise the procedure and train the younger physician in the safe performance of the procedure. PMID:27397467

  4. NEI You Tube Videos: Amblyopia

    MedlinePlus

    ... YouTube Videos > NEI YouTube Videos: Amblyopia NEI YouTube Videos YouTube Videos Home Age-Related Macular Degeneration Amblyopia ... of Prematurity Science Spanish Videos Webinars NEI YouTube Videos: Amblyopia NEI on Twitter NEI on YouTube NEI ...

  5. Comparison of the performance of microtube column systems and solid-phase systems and the tube low-ionic-strength solution additive indirect antiglobulin test in the detection of red cell alloantibodies.

    PubMed

    Weisbach, V; Kohnhäuser, T; Zimmermann, R; Ringwald, J; Strasser, E; Zingsem, J; Eckstein, R

    2006-08-01

    To compare the performance of seven currently available test systems in the detection of erythrocyte alloantibodies (ab), we tested in parallel 446 sera samples containing red cell ab [368 sera samples with ab that are assumed to be clinically significant (cs-ab) and 78 sera samples with ab that are assumed to be of minor clinical significance (ms-ab)] using the tube spin low-ionic-strength solution (addition method) indirect antiglobulin test (tube LISS-IAT), three microtube column agglutination techniques (DiaMed-ID, Ortho BioVue and Bio-Rad Scangel), one affinity adherence test system (CLB/Mast CellBind Screen) and two solid-phase tests [Biotest Solidscreen II and Immucor Capture-R Ready-Screen (4)]. To address the specificity of the three test systems under routine conditions, results of 4566 patient samples obtained using the tube LISS-IAT, results of 5205 patient samples obtained using the Scangel and results of 3560 samples obtained using the Capture-R were evaluated. The DiaMed-ID detected 344 cs-ab and 43 ms-ab, BioVue 333 cs-ab and 48 ms-ab, Scangel 348 cs-ab and 62 ms-ab, CellBind Screen 346 cs-ab and 47 ms-ab, Solidscreen 330 cs-ab and 38 ms-ab, Capture-R 358 cs-ab and 45 ms-ab and LISS-IAT 159 cs-ab and 12 ms-ab. In routine practice, erythrocyte cs-ab could be identified in 61 (67.8%) of 90 reactive sera (specificity: 98.6%) in the tube LISS-IAT, in 169 (58.7%) of 288 (94.4%) in Bio-Rad Scangel and in 101 (51.0%) of 198 reactive sera (94.3%) in Capture-R. We conclude that the sensitivity of the microcolumn, affinity adherence and solid-phase test systems in the detection of cs-ab was similar and was markedly superior to that of the conventional tube LISS-IAT. All high-sensitive test systems produced higher rates of false positives and ms-ab compared to the tube test. An individual cost-benefit analysis, considering the recent knowledge about the clinical significance of weak-reactive cs-ab, should be performed in every institution to decide whether and

  6. Tool and process for miniature explosive joining of tubes

    NASA Technical Reports Server (NTRS)

    Bement, Laurence J. (Inventor); Bailey, James W. (Inventor)

    1987-01-01

    A tool and process to be used in the explosive joining of tubes is disclosed. The tool consists of an initiator, a tool form, and a ribbon explosive. The assembled tool is a compact, storable, and safe device suitable for explosive joining of small, lightweight tubes down to 0.20 inch in diameter. The invention is inserted into either another tube or a tube plate. A shim or standoff between the two surfaces to be welded is necessary. Initiation of the explosive inside the tube results in a high velocity, angular collision between the mating surfaces. This collision creates surface melts and collision bonding wherein electron-sharing linkups are formed.

  7. An experimental guided-ion-beam and ab initio study of the ion-molecule gas-phase reactions between Li{sup +} ions and iso-C{sub 3}H{sub 7}Cl in their ground electronic state

    SciTech Connect

    Lucas, J. M.; Andres, J. de; Sogas, J.; Alberti, M.; Aguilar, A.; Bofill, J. M.; Bassi, D.; Ascenzi, D.; Tosi, P.

    2009-07-14

    Reactive collisions between Li{sup +} ions and i-C{sub 3}H{sub 7}Cl molecules have been studied in the 0.20-12.00 eV center-of-mass energy range using an octopole radio frequency guided-ion beam apparatus recently developed in our laboratory. At low collision energies, dehydrohalogenation reactions giving rise to Li(C{sub 3}H{sub 6}){sup +} and Li(HCl){sup +} are the main reaction channels, while at higher ones C{sub 3}H{sub 7}{sup +} and C{sub 2}H{sub 3}{sup +} become dominant, all their reactive cross sections having been measured as a function of the collision energy. To obtain information about the potential energy surfaces (PESs) on which the reactive processes take place, ab initio calculations at the MP2 level have been performed. For dehydrohalogenations, the reactive ground singlet PES shows ion-molecule adduct formation in both the reactant and product sides of the surface. Following the minimum energy path connecting both minima, an unstable intermediate and the corresponding barriers, both lying below the reactant's energy, have been characterized. The entrance channel ion-molecule adduct is also involved in the formation of C{sub 3}H{sub 7}{sup +}, which then generates C{sub 2}H{sub 3}{sup +} via an CH{sub 4} unimolecular elimination. A qualitative interpretation of the experimental results based on ab initio calculations is also included.

  8. Lunar Lava Tube Sensing

    NASA Technical Reports Server (NTRS)

    York, Cheryl Lynn; Walden, Bryce; Billings, Thomas L.; Reeder, P. Douglas

    1992-01-01

    Large (greater than 300 m diameter) lava tube caverns appear to exist on the Moon and could provide substantial safety and cost benefits for lunar bases. Over 40 m of basalt and regolith constitute the lava tube roof and would protect both construction and operations. Constant temperatures of -20 C reduce thermal stress on structures and machines. Base designs need not incorporate heavy shielding, so lightweight materials can be used and construction can be expedited. Identification and characterization of lava tube caverns can be incorporated into current precursor lunar mission plans. Some searches can even be done from Earth. Specific recommendations for lunar lava tube search and exploration are (1) an Earth-based radar interferometer, (2) an Earth-penetrating radar (EPR) orbiter, (3) kinetic penetrators for lunar lava tube confirmation, (4) a 'Moon Bat' hovering rocket vehicle, and (5) the use of other proposed landers and orbiters to help find lunar lava tubes.

  9. Conduction cooled tube supports

    DOEpatents

    Worley, Arthur C.; Becht, IV, Charles

    1984-01-01

    In boilers, process tubes are suspended by means of support studs that are in thermal contact with and attached to the metal roof casing of the boiler and the upper bend portions of the process tubes. The support studs are sufficiently short that when the boiler is in use, the support studs are cooled by conduction of heat to the process tubes and the roof casing thereby maintaining the temperature of the stud so that it does not exceed 1400.degree. F.

  10. TUBE SPLITTING APPARATUS

    DOEpatents

    Frantz, C.E.; Cawley, W.E.

    1961-05-01

    A tool is described for cutting a coolant tube adapted to contain fuel elements to enable the tube to be removed from a graphite moderator mass. The tool splits the tube longitudinally into halves and curls the longitudinal edges of the halves inwardly so that they occupy less space and can be moved radially inwardly away from the walls of the hole in the graphite for easy removal from the graphite.

  11. COAXIAL TUBE COUPLING

    DOEpatents

    Niemoth, H.R.

    1963-02-26

    BS>This patent shows a device for quickly coupling coaxial tubes in metal-to-metal fashion, so as to be suitable for use in a nuclear reactor. A threaded coliar urges a tapered metal extension on the outer coaxial tube into a tapered seat in the device and simultaneously exerts pressure through a coaxial helical spring so that a similar extension on the inner tube seats in a similar seat near the other end. (AEC)

  12. Wound tube heat exchanger

    DOEpatents

    Ecker, Amir L.

    1983-01-01

    What is disclosed is a wound tube heat exchanger in which a plurality of tubes having flattened areas are held contiguous adjacent flattened areas of tubes by a plurality of windings to give a double walled heat exchanger. The plurality of windings serve as a plurality of effective force vectors holding the conduits contiguous heat conducting walls of another conduit and result in highly efficient heat transfer. The resulting heat exchange bundle is economical and can be coiled into the desired shape. Also disclosed are specific embodiments such as the one in which the tubes are expanded against their windings after being coiled to insure highly efficient heat transfer.

  13. Flared tube attachment fitting

    NASA Technical Reports Server (NTRS)

    Alkire, I. D.; King, J. P., Jr.

    1980-01-01

    Tubes can be flared first, then attached to valves and other flow line components, with new fitting that can be disassembled and reused. Installed fitting can be disassembled so parts can be inspected. It can be salvaged and reused without damaging flared tube; tube can be coated, tempered, or otherwise treated after it has been flared, rather than before, as was previously required. Fitting consists of threaded male portion with conical seating surface, hexagonal nut with hole larger than other diameter of flared end of tube, and split ferrule.

  14. Composite Pulse Tube

    NASA Technical Reports Server (NTRS)

    Martin, Jerry L.; Cloyd, Jason H.

    2007-01-01

    A modification of the design of the pulse tube in a pulse-tube cryocooler reduces axial thermal conductance while preserving radial thermal conductance. It is desirable to minimize axial thermal conductance in the pulse-tube wall to minimize leakage of heat between the warm and cold ends of the pulse tube. At the same time, it is desirable to maximize radial thermal conductance at the cold end of the pulse tube to ensure adequate thermal contact between (1) a heat exchanger in the form of a stack of copper screens inside the pulse tube at the cold end and (2) the remainder of the cold tip, which is the object to which the heat load is applied and from which heat must be removed. The modified design yields a low-heat-leak pulse tube that can be easily integrated with a cold tip. A typical pulse tube of prior design is either a thin-walled metal tube or a metal tube with a nonmetallic lining. It is desirable that the outer surface of a pulse tube be cylindrical (in contradistinction to tapered) to simplify the design of a regenerator that is also part of the cryocooler. Under some conditions, it is desirable to taper the inner surface of the pulse tube to reduce acoustic streaming. The combination of a cylindrical outer surface and a tapered inner surface can lead to unacceptably large axial conduction if the pulse tube is made entirely of metal. Making the pulse-tube wall of a nonmetallic, lowthermal- conductivity material would not solve the problem because the wall would not afford the needed thermal contact for the stack of screens in the cold end. The modified design calls for fabricating the pulse tube in two parts: a longer, nonmetallic part that is tapered on the inside and cylindrical on the outside and a shorter, metallic part that is cylindrical on both the inside and the outside. The nonmetallic part can be made from G-10 fiberglass-reinforced epoxy or other low-thermal-conductivity, cryogenically compatible material. The metallic part must have high

  15. Sapphire tube pressure vessel

    DOEpatents

    Outwater, John O.

    2000-01-01

    A pressure vessel is provided for observing corrosive fluids at high temperatures and pressures. A transparent Teflon bag contains the corrosive fluid and provides an inert barrier. The Teflon bag is placed within a sapphire tube, which forms a pressure boundary. The tube is received within a pipe including a viewing window. The combination of the Teflon bag, sapphire tube and pipe provides a strong and inert pressure vessel. In an alternative embodiment, tie rods connect together compression fittings at opposite ends of the sapphire tube.

  16. TWISTED MAGNETIC FLUX TUBES IN THE SOLAR WIND

    SciTech Connect

    Zaqarashvili, Teimuraz V.; Vörös, Zoltán; Narita, Yasuhito; Bruno, Roberto

    2014-03-01

    Magnetic flux tubes in the solar wind can be twisted as they are transported from the solar surface, where the tubes are twisted due to photospheric motions. It is suggested that the twisted magnetic tubes can be detected as the variation of total (thermal+magnetic) pressure during their passage through the observing satellite. We show that the total pressure of several observed twisted tubes resembles the theoretically expected profile. The twist of the isolated magnetic tube may explain the observed abrupt changes of magnetic field direction at tube walls. We have also found some evidence that the flux tube walls can be associated with local heating of the plasma and elevated proton and electron temperatures. For the tubes aligned with the Parker spiral, the twist angle can be estimated from the change of magnetic field direction. Stability analysis of twisted tubes shows that the critical twist angle of the tube with a homogeneous twist is 70°, but the angle can further decrease due to the motion of the tube with respect to the solar wind stream. The tubes with a stronger twist are unstable to the kink instability, therefore they probably cannot reach 1 AU.

  17. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hubin-Franskin, M-J; Delwiche, J; Duflot, D; Mason, N J; Hoffmann, S V; Jones, N C; Limão-Vieira, P

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km).

  18. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hubin-Franskin, M-J; Delwiche, J; Duflot, D; Mason, N J; Hoffmann, S V; Jones, N C; Limão-Vieira, P

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km). PMID:25217920

  19. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

    SciTech Connect

    Śmiałek, M. A.; Duflot, D.; Mason, N. J.; Hoffmann, S. V.; Jones, N. C.; Limão-Vieira, P.

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)

  20. Exocyclic push-pull conjugated compounds. Part 3. An experimental NMR and theoretical MO ab initio study of the structure, the electronic properties and barriers to rotation about the exocyclic partial double bond in 2- exo-methylene- and 2-cyanoimino-quinazolines and -benzodiazepines

    NASA Astrophysics Data System (ADS)

    Benassi, R.; Bertarini, C.; Hilfert, L.; Kempter, G.; Kleinpeter, E.; Spindler, J.; Taddei, F.; Thomas, S.

    2000-03-01

    The structure of a number of 2- exo-methylene substituted quinazolines and benzodiazepines, respectively, 1, 3a, b, 4( X=-CN, -COOEt ) and their 2-cyanoimino substituted analogues 2, 3c, d( X=-CN, -SO 2C 6H 4-Me (p) was completely assigned by the whole arsenal of 1D and 2D NMR spectroscopic methods. The E/ Z isomerism at the exo-cyclic double bond was determined by both NMR spectroscopy and confirmed by ab initio quantum chemical calculations; the Z isomer is the preferred one, its amount proved dependent on steric hindrance. Due to the push-pull effect in this part of the molecules the restricted rotation about the partial C 2,C 11 and C 2,N 11 double bonds, could also be studied and the barrier to rotation measured by dynamic NMR spectroscopy. The free energies of activation of this dynamic process proved very similar along the compounds studied but being dependent on the polarity of the solvent. Quantum chemical calculations at the ab initio level were employed to prove the stereochemistry at the exo-cyclic partial double bonds of 1- 4, to calculate the barriers to rotation but also to discuss in detail both the ground and the transition state of the latter dynamic process in order to better understand electronic, inter- and intramolecular effects on the barrier to rotation which could be determined experimentally. In the cyanoimino substituted compounds 2, 3c, d, the MO ab initio calculations evidence the isomer interconversion to be better described by the internal rotation process than by the lateral shift mechanism.

  1. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    PubMed Central

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.

    2015-01-01

    ABSTRACT NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. Activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. IMPORTANCE Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One example is the

  2. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    SciTech Connect

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly

  3. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    DOE PAGES

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation butmore » otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One

  4. Data storage, image tube type

    NASA Technical Reports Server (NTRS)

    Lipoma, P. C. (Inventor)

    1973-01-01

    Method and apparatus for the storage of digital or analog electrical signals are provided by a memory storage system employing a conventional vidicon tube. At the beginning of an operating cycle, the vidicon is conditioned to accept electrical data input by exposing its photosensitive target to a short, high intensity light flash. A first electron beam scan of the photosensitive surface then sets up a charge pattern on the photosensitive target. A second electron beam scan of the photosensitive surface by an unmodulated electron beam then develops an output signal across an output resistor by using capacitive currents. The conditioning and scanning steps are operated repetitively at high speed using conventional television camera scan, sync, and power supply circuitry to provide a low cost data storage system.

  5. AB 1725: A Comprehensive Analysis.

    ERIC Educational Resources Information Center

    California Community Colleges, Sacramento. Board of Governors.

    A summary and analysis is provided of California Assembly Bill (AB) 1725, a reform bill that provides new direction and support for the state's community colleges. The analysis addresses each of the eight sections of the bill: (1) mission, highlighting reforms related to mission statements, transfer core curriculum, remedial limits, articulation…

  6. Steam generator tube failures

    SciTech Connect

    MacDonald, P.E.; Shah, V.N.; Ward, L.W.; Ellison, P.G.

    1996-04-01

    A review and summary of the available information on steam generator tubing failures and the impact of these failures on plant safety is presented. The following topics are covered: pressurized water reactor (PWR), Canadian deuterium uranium (CANDU) reactor, and Russian water moderated, water cooled energy reactor (VVER) steam generator degradation, PWR steam generator tube ruptures, the thermal-hydraulic response of a PWR plant with a faulted steam generator, the risk significance of steam generator tube rupture accidents, tubing inspection requirements and fitness-for-service criteria in various countries, and defect detection reliability and sizing accuracy. A significant number of steam generator tubes are defective and are removed from service or repaired each year. This wide spread damage has been caused by many diverse degradation mechanisms, some of which are difficult to detect and predict. In addition, spontaneous tube ruptures have occurred at the rate of about one every 2 years over the last 20 years, and incipient tube ruptures (tube failures usually identified with leak detection monitors just before rupture) have been occurring at the rate of about one per year. These ruptures have caused complex plant transients which have not always been easy for the reactor operators to control. Our analysis shows that if more than 15 tubes rupture during a main steam line break, the system response could lead to core melting. Although spontaneous and induced steam generator tube ruptures are small contributors to the total core damage frequency calculated in probabilistic risk assessments, they are risk significant because the radionuclides are likely to bypass the reactor containment building. The frequency of steam generator tube ruptures can be significantly reduced through appropriate and timely inspections and repairs or removal from service.

  7. Quantum phases of AB 2 fermionic chains

    NASA Astrophysics Data System (ADS)

    Murcia-Correa, L. S.; Franco, R.; Silva-Valencia, J.

    2016-02-01

    A fermionic chain is a one-dimensional system with fermions that interact locally and can jump between sites in the lattice, in particular an AB n chain type, where A and B are sites that exhibit a difference in energy level of Δ and site B is repeated n-times, such that the unit cell has n +1 sites. A limit case of this model, called the ionic Hubbard model (n = 1), has been widely studied due to its interesting physics and applications. In this paper, we study the ground state of an AB 2 chain, which describes the material R 4[Pt 2(P 2O5H2)4X] · nH 2 O. Specifically, we consider a filling with two electrons per unit cell, and using the density matrix renormalization group method we found that the system exhibits the band insulator and Mott correlated insulator phases, as well as an intermediate phase between them. For couplings of Δ = 2,10 and 20, we estimate the critical points that separate these phases through the structure factor and the energy gap in the sector of charge and spin, finding that the position of the critical point rises as a function of Δ.

  8. THERMODYNAMICS OF MATERIALS: FROM AB INITIO TO PHENOMENOLOGY

    SciTech Connect

    Turchi, P A

    2004-09-24

    Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of complex multi-component alloys requires a more versatile approach afforded within the CALPHAD formalism. Despite its success, the lack of experimental data very often prevents the design of robust thermodynamic databases. After a brief survey of ab initio methodologies and CALPHAD, it will be shown how ab initio electronic structure methods can supplement in two ways CALPHAD for subsequent applications. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the assessment of ab initio thermodynamics '{acute a} la CALPHAD'. It will be shown how these results can be used within CALPHAD to predict the equilibrium properties of multi-component alloys. Finally, comments will be made on challenges and future prospects.

  9. Method for shaping polyethylene tubing

    NASA Technical Reports Server (NTRS)

    Kramer, R. C.

    1981-01-01

    Method forms polyethylene plastic tubing into configurations previously only possible with metal tubing. By using polyethylene in place of copper or stain less steel tubing inlow pressure systems, fabrication costs are significantly reduced. Polyethylene tubing can be used whenever low pressure tubing is needed in oil operations, aircraft and space applications, powerplants, and testing laboratories.

  10. Gastrostomy feeding tube - pump - child

    MedlinePlus

    Feeding - gastrostomy tube - pump; G-tube - pump; Gastrostomy button - pump; Bard Button - pump; MIC-KEY - pump ... Your child has a gastrostomy tube (G-tube). This is a soft, plastic tube placed into your child's stomach. It delivers nutrition (food) and medicines until your ...

  11. Hologram recording tubes

    NASA Technical Reports Server (NTRS)

    Rajchman, J. H.

    1973-01-01

    Optical memories allow extremely large numbers of bits to be stored and recalled in a matter of microseconds. Two recording tubes, similar to conventional image-converting tubes, but having a soft-glass surface on which hologram is recorded, do not degrade under repeated hologram read/write cycles.

  12. Bacterial corrosion of reformer heater tubes

    SciTech Connect

    Ghassem, H.; Adibi, N.

    1995-03-01

    Soon after going on stream, two tubes in a heater convection bank, which had been reassembled using reclaimed tubes, started to leak and caused a fire. The tubes were made of AISI 304H stainless steel 4.5 in. diam by 0.25 in. thick. Preliminary visual inspection of the failed tubes revealed a few barely detectable pinholes on the external surfaces. Cutting the tubes at various sections near the pinholes revealed more specific features of corrosion. Each of the detected surface pinholes led to a subsurface cavity or gap, which when sectioned, resembled a bottle-shaped cavity. Corrosion had formed a number of tunnels and cavities within the tube wall, all interconnected through minute pathways, and had progressed along the tube length. On the internal surface of the failed tubes, a fairly large hole had opened to one of the corrosion cavities. Microstructural examination showed that the tube material had been sensitized and that the corrosion had progressed foremost along chromium-depleted zones next to grain boundaries. Scanning electron microscopy (SEM) on a bent-open minute corrosion crack revealed numerous scattered bright spots with definite shape and size on the exposed surfaces, which were very similar to sulfate-reducing bacteria (SRB). Although the heater had run for some time before its failure, the remains of bacteria on the exposed crack surfaces was quite obvious. Furthermore, analytical studies by means of SEM-energy dispersive x-ray analysis, clearly revealed sulfur inside the smaller cavities or gaps where corrosion products had remained intact.

  13. Fallopian Tube Catheterization

    PubMed Central

    Thurmond, Amy Suzanne

    2013-01-01

    Fallopian tube catheterization is used for treatment of infertility caused by proximal tubal occlusion, and has replaced surgical treatment for this condition. More recently, fallopian tube catheterization has been used for tubal sterilization. Interventional radiologists tested numerous methods for tubal occlusion using the rabbit as an animal model. As a result, a tubal device has recently been Food and Drug Administration approved for permanent sterilization using hysteroscopic guidance; it can also be placed fluoroscopically by fallopian tube catheterization as an “off-label” procedure. This is a 5-year continuation and update on a procedure that has been done by interventional radiologists for 25 years; history of the development of fallopian tube catheterization in women has been published in detail in this journal. Highlighted in this article will be description of the basic components needed for fallopian tube catheterization. PMID:24436565

  14. Robotic Tube-Gap Inspector

    NASA Technical Reports Server (NTRS)

    Gilbert, Jeffrey L.; Gutow, David A.; Maslakowski, John E.

    1993-01-01

    Robotic vision system measures small gaps between nearly parallel tubes. Robot-held video camera examines closely spaced tubes while computer determines gaps between tubes. Video monitor simultaneously displays data on gaps.

  15. What Are Neural Tube Defects?

    MedlinePlus

    ... NICHD Research Information Clinical Trials Resources and Publications Neural Tube Defects (NTDs): Condition Information Skip sharing on ... media links Share this: Page Content What are neural tube defects? Neural (pronounced NOOR-uhl ) tube defects ...

  16. Studies of low-lying triplet states in 1,3-C4F6, c-C4F6 and 2-C4F6 by electron energy-loss spectroscopy and ab initio calculations

    NASA Astrophysics Data System (ADS)

    Limão-Vieira, P.; Duflot, D.; Anzai, K.; Kato, H.; Hoshino, M.; Silva, F. Ferreira da; Mogi, D.; Tanioka, T.; Tanaka, H.

    2013-06-01

    This Letter reports on the first measurements of the lowest lying triplet states as studied by electron energy loss spectroscopy for C4F6 isomers, hexafluoro-1,3-butadiene (1,3-C4F6), hexafluorocyclobutene (c-C4F6) and hexafluoro-2-butyne (2-C4F6). This study has been performed at an incident electron energy of 30 eV, 30°, whilst sweeping the energy loss over the range 2.0-15.0 eV. The electronic state spectroscopy has been investigated and the assignments supported by multi-reference quantum chemical calculations. The transition to the steepest electronic excited potential energy curve, is suggested to be dominant for 2-C4F6, due to the large broadening in its energy profile.

  17. Drastic changes of electronic structure and crystal chemistry upon oxidation of SnII2TiO4E2 into SnIV2TiO6: An ab initio study

    NASA Astrophysics Data System (ADS)

    Matar, Samir F.; Maglione, Mario; Nakhl, Michel; Kfoury, Charbel N.; Etourneau, Jean

    2016-09-01

    From DFT based calculations establishing energy-volume equations of state and electron localization mapping, the electronic structure and crystal chemistry changes from Sn2TiO4 to Sn2TiO6 by oxidation are rationalized; the key effect being the destabilization of divalent tin SnII towards tetravalent state SnIV leading to rutile Sn2TiO6 as experimentally observed. The subsequent electronic structure change is highlighted in the relative change of the electronic band gap which increases from ∼1 eV up to 2.2 eV and the 1.5 times increase of the bulk modulus assigned to the change from covalently SnII based compound to the more ionic SnIV one. Such trends are also confronted with the relevant properties of black SnIIO.

  18. Comparison Between Structures and Properties of ABS Nanocomposites Derived from Two Different Kinds of OMT

    NASA Astrophysics Data System (ADS)

    Cai, Yibing; Huang, Fenglin; Xia, Xin; Wei, Qufu; Tong, Xutao; Wei, Anfang; Gao, Weidong

    2010-03-01

    In the present work, the hexadecyl triphenyl phosphonium bromide (P16) and cetyl pyridium chloride (CPC) were used to modify montmorillonite (MMT) based on the structural characteristic of the engineering thermoplastic acrylonitrile-butadiene-styrene copolymer (ABS) and the principle of “like dissolves like”, and then used to prepare the ABS/organic-modified montmorillonite (OMT) nanocomposites by melt-intercalation method. The influences of two different kinds of OMT on the structures and properties of the ABS nanocomposites were characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), high-resolution electron microscopy (HREM), thermogravimetric analyses (TGA), Cone calorimetry and dynamic mechanical analyses (DMA), respectively. The increased basal spacing showed that ABS intercalated into the gallery of the OMT. The morphology indicated that the OMT dispersed well in the ABS resin and the intercalated structure for ABS/OMT-P16 nanocomposites and intercalated-exfoliated structure for ABS/OMT-CPC nanocomposites were respectively formed. The TGA results revealed that onset temperature of thermal degradation and charred residue at 700 °C of the ABS nanocomposites was remarkably enhanced compared to the pure ABS. It was also found from the Cone calorimetry tests that the peak of heat release rate (PHRR) decreased significantly, contributing to the reduced flammability. The DMA measurements indicated that the loading of silicate clays improved the storage modulus of the ABS resin. The partial exfoliation of the OMT-CPC within ABS nanocomposites was advantageous to increasing thermal stability properties, decreasing flammability properties, and improving mechanical properties.

  19. [Enteral tube feeding].

    PubMed

    Haller, Alois

    2014-03-01

    Tube feeding is an integral part of medical therapies, and can be easily managed also in the outpatient setting. Tube feeding by the stomach or small intestine with nasogastral or nasojejunal tubes is common in clinical practice. Long-term nutrition is usually provided through a permanent tube, i. e. a percutaneous endoscopic gastrostomy (PEG). Modern portable nutrition pumps are used to cover the patient's nutritional needs. Enteral nutrition is always indicated if patients can not or should not eat or if nutritional requirements cannot be covered within 3 days after an intervention, e. g. after abdominal surgery. Industrially produced tube feedings with defined substrate concentrations are being used; different compositions of nutrients, such as glutamine fish oil etc., are used dependent on the the condition of the patient. Enteral nutrition may be associated with complications of the tube, e. g. dislocation, malposition or obstruction, as well as the feeding itself, e. g.hyperglycaemia, electrolyte disturbances, refeeding syndrome diarrhea or aspiration). However, the benefit of tube feeding usually exceeds the potential harm substantially.

  20. Ab Initio Studies of Halogen and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.