Concept for room temperature single-spin tunneling force microscopy with atomic spatial resolution

NASA Astrophysics Data System (ADS)

Payne, Adam

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy (AFM) system noise. The results show that the approach could provide single-spin measurement of electrically isolated defect states with atomic spatial resolution at room temperature.

Atomic-resolution single-spin magnetic resonance detection concept based on tunneling force microscopy

NASA Astrophysics Data System (ADS)

Payne, A.; Ambal, K.; Boehme, C.; Williams, C. C.

2015-05-01

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single-electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy system noise. The results show that the approach could provide single-spin measurement of electrically isolated qubit states with atomic spatial resolution at room temperature.

Inductive electronegativity scale. Iterative calculation of inductive partial charges.

PubMed

Cherkasov, Artem

2003-01-01

A number of novel QSAR descriptors have been introduced on the basis of the previously elaborated models for steric and inductive effects. The developed "inductive" parameters include absolute and effective electronegativity, atomic partial charges, and local and global chemical hardness and softness. Being based on traditional inductive and steric substituent constants these 3D descriptors provide a valuable insight into intramolecular steric and electronic interactions and can find broad application in structure-activity studies. Possible interpretation of physical meaning of the inductive descriptors has been suggested by considering a neutral molecule as an electrical capacitor formed by charged atomic spheres. This approximation relates inductive chemical softness and hardness of bound atom(s) with the total area of the facings of electrical capacitor formed by the atom(s) and the rest of the molecule. The derived full electronegativity equalization scheme allows iterative calculation of inductive partial charges on the basis of atomic electronegativities, covalent radii, and intramolecular distances. A range of inductive descriptors has been computed for a variety of organic compounds. The calculated inductive charges in the studied molecules have been validated by experimental C-1s Electron Core Binding Energies and molecular dipole moments. Several semiempirical chemical rules, such as equalized electronegativity's arithmetic mean, principle of maximum hardness, and principle of hardness borrowing could be explicitly illustrated in the framework of the developed approach.

Electrical control of charged carriers and excitons in atomically thin materials

NASA Astrophysics Data System (ADS)

Wang, Ke; De Greve, Kristiaan; Jauregui, Luis A.; Sushko, Andrey; High, Alexander; Zhou, You; Scuri, Giovanni; Taniguchi, Takashi; Watanabe, Kenji; Lukin, Mikhail D.; Park, Hongkun; Kim, Philip

2018-02-01

Electrical confinement and manipulation of charge carriers in semiconducting nanostructures are essential for realizing functional quantum electronic devices1-3. The unique band structure4-7 of atomically thin transition metal dichalcogenides (TMDs) offers a new route towards realizing novel 2D quantum electronic devices, such as valleytronic devices and valley-spin qubits8. 2D TMDs also provide a platform for novel quantum optoelectronic devices9-11 due to their large exciton binding energy12,13. However, controlled confinement and manipulation of electronic and excitonic excitations in TMD nanostructures have been technically challenging due to the prevailing disorder in the material, preventing accurate experimental control of local confinement and tunnel couplings14-16. Here we demonstrate a novel method for creating high-quality heterostructures composed of atomically thin materials that allows for efficient electrical control of excitations. Specifically, we demonstrate quantum transport in the gate-defined, quantum-confined region, observing spin-valley locked quantized conductance in quantum point contacts. We also realize gate-controlled Coulomb blockade associated with confinement of electrons and demonstrate electrical control over charged excitons with tunable local confinement potentials and tunnel couplings. Our work provides a basis for novel quantum opto-electronic devices based on manipulation of charged carriers and excitons.

Nanosecond pulsed electric field induced changes in cell surface charge density.

PubMed

Dutta, Diganta; Palmer, Xavier-Lewis; Asmar, Anthony; Stacey, Michael; Qian, Shizhi

2017-09-01

This study reports that the surface charge density changes in Jurkat cells with the application of single 60 nanosecond pulse electric fields, using atomic force microscopy. Using an atomic force microscope tip and Jurkat cells on silica in a 0.01M KCl ionic concentration, we were able to measure the interfacial forces, while also predicting surface charge densities of both Jurkat cell and silica surfaces. The most important finding is that the pulsing conditions varyingly reduced the cells' surface charge density. This offers a novel way in which to examine cellular effects of pulsed electric fields that may lead to the identification of unique mechanical responses. Compared to a single low field strength NsPEF (15kV/cm) application, exposure of Jurkat cells to a single high field strength NsPEF (60kV/cm) resulted in a further reduction in charge density and major morphological changes. The structural, physical, and chemical properties of biological cells immensely influence their electrostatic force; we were able to investigate this through the use of atomic force microscopy by measuring the surface forces between the AFM's tip and the Jurkat cells under different pulsing conditions as well as the interfacial forces in ionic concentrations. Copyright © 2017 Elsevier Ltd. All rights reserved.

Dielectrics for long term space exposure and spacecraft charging: A briefing

NASA Technical Reports Server (NTRS)

Frederickson, A. R.

1989-01-01

Charging of dielectrics is a bulk, not a surface property. Radiation driven charge stops within the bulk and is not quickly conducted to the surface. Very large electric fields develop in the bulk due to this stopped charge. At space radiation levels, it typically requires hours or days for the internal electric fields to reach steady state. The resulting electric fields are large enough to produce electrical failure within the insulator. This type failure is thought to produce nearly all electric discharge anomalies. Radiation also induces bond breakage, creates reactive radicals, displaces atoms and, in general, severely changes the chemistry of the solid state material. Electric fields can alter this process by reacting with charged species, driving them through the solid. Irradiated polymers often lose as much as a percent of their mass, or more, at exposures typical in space. Very different aging or contaminant emission can be induced by the stopped charge electric fields. These radiation effects are detailed.

Strain-engineered inverse charge-funnelling in layered semiconductors.

PubMed

De Sanctis, Adolfo; Amit, Iddo; Hepplestone, Steven P; Craciun, Monica F; Russo, Saverio

2018-04-25

The control of charges in a circuit due to an external electric field is ubiquitous to the exchange, storage and manipulation of information in a wide range of applications. Conversely, the ability to grow clean interfaces between materials has been a stepping stone for engineering built-in electric fields largely exploited in modern photovoltaics and opto-electronics. The emergence of atomically thin semiconductors is now enabling new ways to attain electric fields and unveil novel charge transport mechanisms. Here, we report the first direct electrical observation of the inverse charge-funnel effect enabled by deterministic and spatially resolved strain-induced electric fields in a thin sheet of HfS 2 . We demonstrate that charges driven by these spatially varying electric fields in the channel of a phototransistor lead to a 350% enhancement in the responsivity. These findings could enable the informed design of highly efficient photovoltaic cells.

Theoretical approach to oxygen atom degradation of silver

NASA Technical Reports Server (NTRS)

Fromhold, Albert T., Jr.; Noh, Seung; Beshears, Ronald; Whitaker, Ann F.; Little, Sally A.

1987-01-01

Based on available Rutherford backscattering spectrometry (RBS), proton induced X-ray emission (PIXE) and ellipsometry data obtained on silver specimens subjected to atomic oxygen attack in low Earth orbit STS flight 41-G, a theory was developed to model the oxygen atom degradation of silver. The diffusion of atomic oxygen in a microscopically nonuniform medium is an essential constituent of the theory. The driving force for diffusion is the macroscopic electrochemical potential gradient developed between the specimen surface exposed to the ambient and the bulk of the silver specimen. The longitudinal electric effect developed parallel to the gradient is modified by space charge of the diffusing charged species. Lateral electric fields and concentration differences also exist due to the nonuniform nature of the medium. The lateral concentration differences are found to be more important than the lateral electric fields in modifying the diffusion rate. The model was evaluated numerically. Qualitative agreement exists between the kinetics predicted by the theory and kinetic data taken in ground-based experiments utilizing a plasma asher.

The structure of K3C60 and the mechanism of superconductivity.

PubMed Central

Pauling, L

1991-01-01

Analysis of the interatomic distances in the superconducting substance K3C60 indicates that each of the K atoms in tetrahedral interstices between C60 spheres accepts three electrons from C60, thus becoming quadricovalent; its four bonds resonate among the 24 adjacent carbon atoms to give a strong framework in which the negative charges are localized on these K atoms. The electric current is carried by the motion of positive charges (holes) through the network of C60 spheres and the K atoms in octahedral holes. Superconductivity is favored by the localization of the negative charges on the tetrahedral K atoms and their noninvolvement in valence-bond resonance, decreasing the rate of mutual extinction of electrons and holes. PMID:11607222

RADinfo Glossary of Radiation Terms

MedlinePlus

... electrical charge typically found within an atom's nucleus. nucleus: The central part of an atom that contains ... the number of protons and neutrons in the nucleus. picocurie: One one-trillionth (1/1,000,000, ...

STM studies of an atomic-scale gate electrode formed by a single charged vacancy in GaAs

NASA Astrophysics Data System (ADS)

Lee, Donghun; Daughton, David; Gupta, Jay

2009-03-01

Electric-field control of spin-spin interactions at the atomic level is desirable for the realization of spintronics and spin-based quantum computation. Here we demonstrate the realization of an atomic-scale gate electrode formed by a single charged vacancy on the GaAs(110) surface[1]. We can position these vacancies with atomic precision using the tip of a home-built, low temperature STM. Tunneling spectroscopy of single Mn acceptors is used to quantify the electrostatic field as a function of distance from the vacancy. Single Mn acceptors are formed by substituting Mn adatoms for Ga atoms in the first layer of the p-GaAs(110) surface[2]. Depending on the distance, the in-gap resonance of single Mn acceptors can shift as much as 200meV. Our data indicate that the electrostatic field decays according to a screened Coulomb potential. The charge state of the vacancy can be switched to neutral, as evidenced by the Mn resonance returning to its unperturbed position. Reversible control of the local electric field as well as charged states of defects in semiconductors can open new insights such as realizing an atomic-scale gate control and studying spin-spin interactions in semiconductors. http://www.physics.ohio-state.edu/sim jgupta [1] D. Lee and J.A. Gupta (in preparation) [2] D. Kitchen et al., Nature 442, 436-439 (2006)

The Progress of Physics

NASA Astrophysics Data System (ADS)

Schuster, Arthur

2015-10-01

Introduction; 1. Scope of lectures. State of physics in 1875. Science of energy. Theory of gases. Elastic solid theory of light. Maxwell's theory of electricity. Training of students. Maxwell's view. Accurate measurement and discovery of Argon. German methods. Kirchhoff's laboratory. Wilhelm Weber's laboratory. The two laboratories of Berlin. Laboratory instruction at Manchester. Position of physics in mathematical tripos at Cambridge. Todhunter's views. The Cavendish laboratory. Spectrum analysis. The radiometer. Theory of vortex atom; 2. Action at a distance. Elastic solid of theory of light. Maxwell's theory of electrical action. Electro-magnetic theory. Verification of electromagnetic theory by Hertz. Electro-magnetic waves. Wireless telegraphy. First suggestion of molecular structure of electricity. Early experiments in the electric discharge through gases. Kathode rays. Works of Goldstein and Crookes. Hittorf's investigations. Own work on the discharge through gases. Ionization of gases. Magnetic deflexion of kathode rays. J. J. Thomson's experiments. Measurement of atomic charge; 3. Roentgen's discovery. Theories of Roentgen rays. Ionizing power of Roentgen rays. Conduction of electricity through ionized gases. Discovery of radio-activity. Discovery of radium. Magnetic deflexion of rays emitted by radio-active bodies. Discovery of emanations. Theory of radio-active change. Decay of the atom. Connexion between helium and the a ray. Helium produced by radium. Strutt's researches on helium accumulated in rocks. Electric inertia. Constitution of atom. J. J. Thomson's theory of Roentgen radiation. The Michelson-Morley experiment. Principle of relativity. The Zeeman effect. Other consequences of electron theory. Contrast between old and modern school of physics; 4. Observational sciences. Judgment affected by scale. Terrestrial magnetism. Existence of potential. Separation of internal and external causes. Diurnal variation. Magnetic storms. Their causes. Solar influence. Theories of secular variation. Atmospheric electricity. Negative charge of Earth. Ionization of air. Origin of atmospheric electricity. Electric charge of rain. Ebert's theory. Cause of thunderstorms. The age of the Earth. Rigidity of Earth. Displacement of axis. Gravitation. Identity of molecules of the same kind; Index.

Atomic electric fields revealed by a quantum mechanical approach to electron picodiffraction.

PubMed

Müller, Knut; Krause, Florian F; Béché, Armand; Schowalter, Marco; Galioit, Vincent; Löffler, Stefan; Verbeeck, Johan; Zweck, Josef; Schattschneider, Peter; Rosenauer, Andreas

2014-12-15

By focusing electrons on probes with a diameter of 50 pm, aberration-corrected scanning transmission electron microscopy (STEM) is currently crossing the border to probing subatomic details. A major challenge is the measurement of atomic electric fields using differential phase contrast (DPC) microscopy, traditionally exploiting the concept of a field-induced shift of diffraction patterns. Here we present a simplified quantum theoretical interpretation of DPC. This enables us to calculate the momentum transferred to the STEM probe from diffracted intensities recorded on a pixel array instead of conventional segmented bright-field detectors. The methodical development yielding atomic electric field, charge and electron density is performed using simulations for binary GaN as an ideal model system. We then present a detailed experimental study of SrTiO3 yielding atomic electric fields, validated by comprehensive simulations. With this interpretation and upgraded instrumentation, STEM is capable of quantifying atomic electric fields and high-contrast imaging of light atoms.

Atomic electric fields revealed by a quantum mechanical approach to electron picodiffraction

NASA Astrophysics Data System (ADS)

Müller, Knut; Krause, Florian F.; Béché, Armand; Schowalter, Marco; Galioit, Vincent; Löffler, Stefan; Verbeeck, Johan; Zweck, Josef; Schattschneider, Peter; Rosenauer, Andreas

2014-12-01

By focusing electrons on probes with a diameter of 50 pm, aberration-corrected scanning transmission electron microscopy (STEM) is currently crossing the border to probing subatomic details. A major challenge is the measurement of atomic electric fields using differential phase contrast (DPC) microscopy, traditionally exploiting the concept of a field-induced shift of diffraction patterns. Here we present a simplified quantum theoretical interpretation of DPC. This enables us to calculate the momentum transferred to the STEM probe from diffracted intensities recorded on a pixel array instead of conventional segmented bright-field detectors. The methodical development yielding atomic electric field, charge and electron density is performed using simulations for binary GaN as an ideal model system. We then present a detailed experimental study of SrTiO3 yielding atomic electric fields, validated by comprehensive simulations. With this interpretation and upgraded instrumentation, STEM is capable of quantifying atomic electric fields and high-contrast imaging of light atoms.

Atomic electric fields revealed by a quantum mechanical approach to electron picodiffraction

PubMed Central

Müller, Knut; Krause, Florian F.; Béché, Armand; Schowalter, Marco; Galioit, Vincent; Löffler, Stefan; Verbeeck, Johan; Zweck, Josef; Schattschneider, Peter; Rosenauer, Andreas

2014-01-01

By focusing electrons on probes with a diameter of 50 pm, aberration-corrected scanning transmission electron microscopy (STEM) is currently crossing the border to probing subatomic details. A major challenge is the measurement of atomic electric fields using differential phase contrast (DPC) microscopy, traditionally exploiting the concept of a field-induced shift of diffraction patterns. Here we present a simplified quantum theoretical interpretation of DPC. This enables us to calculate the momentum transferred to the STEM probe from diffracted intensities recorded on a pixel array instead of conventional segmented bright-field detectors. The methodical development yielding atomic electric field, charge and electron density is performed using simulations for binary GaN as an ideal model system. We then present a detailed experimental study of SrTiO3 yielding atomic electric fields, validated by comprehensive simulations. With this interpretation and upgraded instrumentation, STEM is capable of quantifying atomic electric fields and high-contrast imaging of light atoms. PMID:25501385

An in vivo study of electrical charge distribution on the bacterial cell wall by atomic force microscopy in vibrating force mode

NASA Astrophysics Data System (ADS)

Marlière, Christian; Dhahri, Samia

2015-05-01

We report an in vivo electromechanical atomic force microscopy (AFM) study of charge distribution on the cell wall of Gram+ Rhodococcus wratislaviensis bacteria, naturally adherent to a glass substrate, under physiological conditions. The method presented in this paper relies on a detailed study of AFM approach/retract curves giving the variation of the interaction force versus distance between the tip and the sample. In addition to classical height and mechanical (as stiffness) data, mapping of local electrical properties, such as bacterial surface charge, was proved to be feasible at a spatial resolution better than a few tens of nanometers. This innovative method relies on the measurement of the cantilever's surface stress through its deflection far from (>10 nm) the repulsive contact zone: the variations of surface stress come from the modification of electrical surface charge of the cantilever (as in classical electrocapillary measurements) likely stemming from its charging during contact of both the tip and the sample electrical double layers. This method offers an important improvement in local electrical and electrochemical measurements at the solid/liquid interface, particularly in high-molarity electrolytes when compared to techniques focused on the direct use of electrostatic force. It thus opens a new way to directly investigate in situ biological electrical surface processes involved in numerous practical applications and fundamental problems such as bacterial adhesion, biofilm formation, microbial fuel cells, etc.We report an in vivo electromechanical atomic force microscopy (AFM) study of charge distribution on the cell wall of Gram+ Rhodococcus wratislaviensis bacteria, naturally adherent to a glass substrate, under physiological conditions. The method presented in this paper relies on a detailed study of AFM approach/retract curves giving the variation of the interaction force versus distance between the tip and the sample. In addition to classical height and mechanical (as stiffness) data, mapping of local electrical properties, such as bacterial surface charge, was proved to be feasible at a spatial resolution better than a few tens of nanometers. This innovative method relies on the measurement of the cantilever's surface stress through its deflection far from (>10 nm) the repulsive contact zone: the variations of surface stress come from the modification of electrical surface charge of the cantilever (as in classical electrocapillary measurements) likely stemming from its charging during contact of both the tip and the sample electrical double layers. This method offers an important improvement in local electrical and electrochemical measurements at the solid/liquid interface, particularly in high-molarity electrolytes when compared to techniques focused on the direct use of electrostatic force. It thus opens a new way to directly investigate in situ biological electrical surface processes involved in numerous practical applications and fundamental problems such as bacterial adhesion, biofilm formation, microbial fuel cells, etc. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr00968e

Simultaneous dynamic characterization of charge and structural motion during ferroelectric switching

NASA Astrophysics Data System (ADS)

Kwamen, C.; Rössle, M.; Reinhardt, M.; Leitenberger, W.; Zamponi, F.; Alexe, M.; Bargheer, M.

2017-10-01

Monitoring structural changes in ferroelectric thin films during electric field induced polarization switching is important for a full microscopic understanding of the coupled motion of charges, atoms, and domain walls in ferroelectric nanostructures. We combine standard ferroelectric test sequences of switching and nonswitching electrical pulses with time-resolved x-ray diffraction to investigate the structural response of a nanoscale Pb (Zr0.2Ti0.8) O3 ferroelectric oxide capacitor upon charging, discharging, and polarization reversal. We observe that a nonlinear piezoelectric response of the ferroelectric layer develops on a much longer time scale than the R C time constant of the device. The complex atomic motion during the ferroelectric polarization reversal starts with a contraction of the lattice, whereas the expansive piezoelectric response sets in after considerable charge flow due to the applied voltage pulses on the electrodes of the capacitor. Our simultaneous measurements on a working device elucidate and visualize the complex interplay of charge flow and structural motion and challenges theoretical modeling.

Measurements of the electrical resistance and the hydrogen depth distribution for Ni 60Nb 20Zr 20 amorphous alloy before and after hydrogen charging

NASA Astrophysics Data System (ADS)

Nakano, Sumiaki; Ohtsu, Naofumi; Nagata, Shinji; Yamaura, Shin-ichi; Uchinashi, Sakae; Kimura, Hisamichi; Shikama, Tatsuo; Inoue, Akihisa

2005-02-01

A Ni 60Nb 20Zr 20 amorphous alloy was prepared by the single-roller melt-spinning technique. The change in the electrical resistance of the alloy after electrochemical hydrogen charging in 6 N KOH solution was investigated. The change in the hydrogen depth distribution in the alloy was also investigated by elastic recoil detection. As a result, we found that the electrical resistance of the alloy increases with increasing the hydrogen content in the alloy and that a large number of hydrogen atoms are remained in the surface area of the hydrogen-charged alloy.

Spray Formation from a Charged Liquid Jet of a Dielectric Fluid

NASA Astrophysics Data System (ADS)

Doak, William; de Bellis, Victor; Chiarot, Paul; Microfluidics; Multiphase Flow Laboratory Team

2017-11-01

Atomization of a dielectric micro-jet is achieved via an electrohydrodynamic charge injection process. The atomizer is comprised of a grounded nozzle housing (ground electrode) and an internal probe (high voltage electrode) that is concentric with the emitting orifice. The internal probe is held at electric potentials ranging from 1-10 kV. A pressurized reservoir drives a dielectric fluid at a desired flow rate through the 100-micrometer diameter orifice. The fluid fills the cavity between the electrodes as it passes through the atomizer, impeding the transport of electrons. This process injects charge into the flowing fluid. Upon exiting the orifice, the emitted jet is highly charged and it deforms via a bending instability that is qualitatively similar to the behavior observed in the electrospinning of fibers. We observed bulging regions, or nodes, of highly charged fluid forming along the bent, rotating jet. These nodes separate into highly charged droplets that emit satellite droplets. The remaining ligaments break up due to capillarity in a process that produces additional satellites. All of the droplets possess a normal (inertial) and radial (electrically-driven) momentum component. The radial component is responsible for the formation of a conical spray envelope. Our research focuses on the jet, its break up, and the droplet dynamics of this system. This research supported by the American Chemical Society.

Rates of Charged Clocks in an Electric Field.

NASA Astrophysics Data System (ADS)

Ozer, Murat

2008-04-01

The gravitational arguments leading to time dilation, redshift, and spacetime curvature are adapted to electric fields. The energy levels of two identical positively charged atoms at different potentials in a static electric field are shown to undergo blueshift. Secondly, the period of a charged simple pendulum (clock) in the electric field of a metallic sphere is shown to vary with the electric potential. The spacetime diagram for the world lines of two photons emitted and absorbed by two pendulums at different potentials at different times and the world lines of the pendulums, as in Schild's argument, is shown to be not a parallelogram in Minkowski spacetime, concluding that spacetime must be curved. A Pound-Rebka-Snider experiment in an electric field is proposed to confirm that photons undergo a frequency shift in an electric field and hence the spacetime manifold is curved. Next, Torretti's gravitational argument that spacetime around a mass distribution concentrated at a point is curved is extended to electric charge distributions to conclude that the nonuniform electric fields of such charge distributions too curve spacetime. Finally, the local equivalence of a uniform electric field times the charge to mass ratio to a uniform acceleration is shown through spacetime transformations and the electrical redshift is obtained in a uniformly accelerated frame by using this principle. These arguments lead to the conclusion that special relativistic electromagnetism is an approximation to a general relativistic multi-metric theory.

Photostop of iodine atoms from electrically oriented ICl molecules

NASA Astrophysics Data System (ADS)

Bao, Da-Xiao; Deng, Lian-Zhong; Xu, Liang; Yin, Jian-Ping

2015-11-01

The dynamics of photostopping iodine atoms from electrically oriented ICl molecules was numerically studied based on their orientational probability distribution functions. Velocity distributions of the iodine atoms and their production rates were investigated for orienting electrical fields of various intensities. For the ICl precursor beams with an initial rotational temperature of ∼ 1 K, the production of the iodine atoms near zero speed will be improved by about ∼ 5 times when an orienting electrical field of ∼ 200 kV/cm is present. A production rate of ∼ 0.5‰ is obtained for photostopped iodine atoms with speeds less than 10 m/s, which are suitable for magnetic trapping. The electrical orientation of ICl precursors and magnetic trapping of photostopped iodine atoms in situ can be conveniently realized with a pair of charged ring magnets. With the maximal value of the trapping field being ∼ 0.28 T, the largest trapping speed is ∼ 7.0 m/s for the iodine atom. Project supported by the National Natural Science Foundation of China (Grant Nos. 11034002, 61205198, and 11274114) and the National Key Basic Research and Development Program of China (Grant No. 2011CB921602).

The Basics of Electric Weapons and Pulsed-Power Technologies

DTIC Science & Technology

2012-01-01

launchers. DEWs send energy, instead of matter, toward a target, and can be separated into three types: laser weapons, particle -beam weapons, and high...beam’s energy de- position, target material, and flight dynamics is needed. Particle Beams A particle -beam weapon is a directed flow of atomic or sub...atomic particles . These parti- cles can be neutral or electrically charged. Neutral beams need to be used outside the atmosphere (in space), where

Studies on surface morphology and electrical conductivity of PEDOT:PSS thin films in presence of gold nanoparticles

NASA Astrophysics Data System (ADS)

Bhowal, Ashim Chandra; Kundu, Sarathi

2018-04-01

PEDOT:PSS is a water soluble conducting polymer consists of positively charged PEDOT and negatively charged PSS. However, this polymer suffers low conductivity problem which restrict its use. In this paper, electrical conductivity of PEDOT:PSS thin films is improved by using charged gold nanoparticles. The nanoparticles used are synthesized using lysozyme protein. The nanoparticles coated with lysozyme protein possess positive zeta potential. In the presence of gold nanoparticles due to electrostatic interaction between positively charged nanoparticles and negatively charged PSS chains, modification takes place in the surface morphology and electrical behaviors of PEDOT:PSS thin films. The changes in the polymer matrix conformations in the presence of nanoparticles are studied by Fourier transformed Infra-red (FTIR) spectroscopy, whereas the surface morphology of prepared thin films before and after interaction with nanoparticles is investigated through atomic force microscopy (AFM). Four probe method is used to measure the variation of electrical conductivity from I-V characteristics curves.

Electrical conductivity enhancement by boron-doping in diamond using first principle calculations

NASA Astrophysics Data System (ADS)

Ullah, Mahtab; Ahmed, Ejaz; Hussain, Fayyaz; Rana, Anwar Manzoor; Raza, Rizwan

2015-04-01

Boron doping in diamond plays a vital role in enhancing electrical conductivity of diamond by making it a semiconductor, a conductor or even a superconductor. To elucidate this fact, partial and total density of states has been determined as a function of B-content in diamond. Moreover, the orbital charge distributions, B-C bond lengths and their population have been studied for B-doping in pristine diamond thin films by applying density functional theory (DFT). These parameters have been found to be influenced by the addition of different percentages of boron atoms in diamond. The electronic density of states, B-C bond situations as well as variations in electrical conductivities of diamond films with different boron content and determination of some relationship between these parameters were the basic tasks of this study. Diamond with high boron concentration (∼5.88% B-atoms) showed maximum splitting of energy bands (caused by acceptor impurity states) at the Fermi level which resulted in the enhancement of electron/ion conductivities. Because B atoms either substitute carbon atoms and/or assemble at grain boundaries (interstitial sites) inducing impurity levels close to the top of the valence band. At very high B-concentration, impurity states combine to form an impurity band which accesses the top of the valence band yielding metal like conductivity. Moreover, bond length and charge distributions are found to decrease with increase in boron percentage in diamond. It is noted that charge distribution decreased from +1.89 to -1.90 eV whereas bond length reduced by 0.04 Å with increasing boron content in diamond films. These theoretical results support our earlier experimental findings on B-doped diamond polycrystalline films which depict that the addition of boron atoms to diamond films gives a sudden fall in resistivity even up to 105 Ω cm making it a good semiconductor for its applications in electrical devices.

Ab initio scanning tunneling spectroscopy simulation of graphene with metal adatoms: weak and strong coupling regimes

NASA Astrophysics Data System (ADS)

Kim, Gunn; Parq, Jae-Hyeon; Yu, Jaejun; Kwon, Young-Kyun; Kyung Hee University Collaboration; Seoul National University Collaboration

2011-03-01

Metal atoms on graphene, when ionized, can act as a point-charge impurity to probe a charge response of graphene with the Dirac cone band structure. To understand charge and spin polarization in graphene, we present scanning tunneling spectroscopy STS simulations based on density-functional theory calculations. We find that a Cs atom on graphene is fully ionized with a significant band-bending feature in the STS whereas the charge and magnetic states of Ba and La atoms on graphene appear to be complicated due to orbital hybridization and Coulomb interaction. By applying external electric field, we observe changes in charge donations and spin magnetic moments of the metal adsorbates on graphene. This work was supported by the National Research Foundation of Korea through the ARP (Grant No. R17-2008-033- 01000-0) (J.Y.) and the Basic Science Research Program through the NRF of Korea (Grant No. 2010-0007805) (G.K.).

A theoretical study on the electronic structure of Au-XO(0,-1,+1) (X=C, N, and O) complexes: effect of an external electric field.

PubMed

Tielens, Frederik; Gracia, Lourdes; Polo, Victor; Andrés, Juan

2007-12-20

A theoretical study on the nature of Au-XO(0,-1,+1) (X=C, N, O) interaction is carried out in order to provide a better understanding on the adsorption process of XO molecules on Au surfaces or Au-supported surfaces. The effect of the total charge as well as the presence of an external electric field on the formation processes of the Au-XO complex are analyzed and discussed using DFT (B3LYP) and high-level ab initio (CCSD(T)//MP2) methods employing a 6-311+G(3df) basis set for X and O atoms and Stuttgart pseudopotentials for Au atom. The presence of an electric field can increase the binding of O2 molecule to Au while weakening the formation of the Au-CO complex. These behaviors are discussed in the context of adsorption or deadsorption of these molecules on Au clusters. The formation of the Au-XO complex, the effect of addition/removal of one electron, and the role of the electric field are rationalized by studying the nature of the bonding interactions by means of the electron localization function (ELF) analysis. The net interaction between Au and XO fragments is governed by the interplay of three factors: (i) the amount of charge transfer from Au to XO, (ii) the sharing of the lone pair from X atom by the Au core (V(X, Au) basin), and (iii) the role of the lone pair of Au (V(Au) basin) mainly formed by 6s electrons. The total charge of the system and the applied electric field determine the population and orientation of the V(Au) basin and, subsequently, the degree of repulsion with the V(X, Au) basin.

The 1-ethyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)-imide ionic liquid nanodroplets on solid surfaces and in electric field: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Dong, Dengpan; Vatamanu, Jenel P.; Wei, Xiaoyu; Bedrov, Dmitry

2018-05-01

Atomistic molecular dynamics simulations were conducted to study the wetting states of 1-ethyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)-imide ionic liquid (IL) nanodroplets on surfaces with different strengths of van der Waals (VDW) interactions and in the presence of an electric field. By adjusting the depth of Lennard-Jones potential, the van der Waals interaction between the solid surface and ionic liquid was systematically varied. The shape of the droplets was analyzed to extract the corresponding contact angle utilized to characterize wetting states of the nanodroplets. The explored range of surface-IL interactions allowed contact angles ranging from complete IL spreading on the surface to poor wettability. The effect of the external electrical field was explored by adding point charges to the surface atoms. Systems with two charge densities (±0.002 e/atom and ±0.004 e/atom) that correspond to 1.36 V/nm and 2.72 V/nm electric fields were investigated. Asymmetrical wetting states were observed for both cases. At 1.36 V/nm electric field, contributions of IL-surface VDW interactions and Coulombic interactions to the wetting state were competitive. At 2.72 V/nm field, electrostatic interactions dominate the interaction between the nanodroplet and surface, leading to enhanced wettability on all surfaces.

Towards a unified description of the charge transport mechanisms in conductive atomic force microscopy studies of semiconducting polymers.

PubMed

Moerman, D; Sebaihi, N; Kaviyil, S E; Leclère, P; Lazzaroni, R; Douhéret, O

2014-09-21

In this work, conductive atomic force microscopy (C-AFM) is used to study the local electrical properties in thin films of self-organized fibrillate poly(3-hexylthiophene) (P3HT), as a reference polymer semiconductor. Depending on the geometrical confinement in the transport channel, the C-AFM current is shown to be governed either by the charge transport in the film or by the carrier injection at the tip-sample contact, leading to either bulk or local electrical characterization of the semiconducting polymer, respectively. Local I-V profiles allow discrimination of the different dominating electrical mechanisms, i.e., resistive in the transport regime and space charge limited current (SCLC) in the local regime. A modified Mott-Gurney law is analytically derived for the contact regime, taking into account the point-probe geometry of the contact and the radial injection of carriers. Within the SCLC regime, the probed depth is shown to remain below 12 nm with a lateral electrical resolution below 5 nm. This confirms that high resolution is reached in those C-AFM measurements, which therefore allows for the analysis of single organic semiconducting nanostructures. The carrier density and mobility in the volume probed under the tip under steady-state conditions are also determined in the SCLC regime.

Modulation of electrical potential and conductivity in an atomic-layer semiconductor heterojunction

PubMed Central

Kobayashi, Yu; Yoshida, Shoji; Sakurada, Ryuji; Takashima, Kengo; Yamamoto, Takahiro; Saito, Tetsuki; Konabe, Satoru; Taniguchi, Takashi; Watanabe, Kenji; Maniwa, Yutaka; Takeuchi, Osamu; Shigekawa, Hidemi; Miyata, Yasumitsu

2016-01-01

Semiconductor heterojunction interfaces have been an important topic, both in modern solid state physics and in electronics and optoelectronics applications. Recently, the heterojunctions of atomically-thin transition metal dichalcogenides (TMDCs) are expected to realize one-dimensional (1D) electronic systems at their heterointerfaces due to their tunable electronic properties. Herein, we report unique conductivity enhancement and electrical potential modulation of heterojunction interfaces based on TMDC bilayers consisted of MoS2 and WS2. Scanning tunneling microscopy/spectroscopy analyses showed the formation of 1D confining potential (potential barrier) in the valence (conduction) band, as well as bandgap narrowing around the heterointerface. The modulation of electronic properties were also probed as the increase of current in conducting atomic force microscopy. Notably, the observed band bending can be explained by the presence of 1D fixed charges around the heterointerface. The present findings indicate that the atomic layer heterojunctions provide a novel approach to realizing tunable 1D electrical potential for embedded quantum wires and ultrashort barriers of electrical transport. PMID:27515115

Enhancement of atom transfer in different surface chemistry of hydrogenated vs. fluorinated tribromobenzene on Ag(111) and Cu(111)

NASA Astrophysics Data System (ADS)

Cecily mary glory, D.; Sambathkumar, K.; Madivanane, R.; Rajkamal, N.; Venkatachalapathy, M.

2017-12-01

Systematic interactions of hydrogenated & fluorinated tribromobenzene on Ag and Cu surfaces. First bromine dehalogenation takes place right upon adsorption due to catalytic properties of Ag. Different adsorption geometries of monomers and dimmers of 1,3,5-tribromo-2,4,6-trifluoro-benzene(TBFB) and 1,3,5-tribromobenzene(TBB). DFT calculations of the Csbnd Br binding energy dependent on the amount of remaining bromine atoms for both TBFB and TBB were performed. The experiments were performed at low temperature of 80 K.STM measurements where performed for of TBFB and TBB. STM show adsorbed molecules in a loose arrangement of molecules. NBO analysis the stability of the molecule arising within hyper-conjugative interactions. The HOMO and LUMO energies and electronic charge transfer (ECT) confirms that electronic transition. High field indicates that this molecule exhibit considerable electrical conductivity in atomic charges. The ESP map is found to be positive within the molecule. The negative charges have a tendency to drift from left to right. The computed thermodynamic parameters like heat capacities (Cºp,m), entropies (Sºm) and enthalpies changes (Hºm) are used for various electrical field.

Electric potential calculation in molecular simulation of electric double layer capacitors

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Olmsted, David L.; Asta, Mark; Laird, Brian B.

2016-11-01

For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO4-acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys. 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions.

Quantification of surface charge density and its effect on boundary slip.

PubMed

Jing, Dalei; Bhushan, Bharat

2013-06-11

Reduction of fluid drag is important in the micro-/nanofluidic systems. Surface charge and boundary slip can affect the fluid drag, and surface charge is also believed to affect boundary slip. The quantification of surface charge and boundary slip at a solid-liquid interface has been widely studied, but there is a lack of understanding of the effect of surface charge on boundary slip. In this paper, the surface charge density of borosilicate glass and octadecyltrichlorosilane (OTS) surfaces immersed in saline solutions with two ionic concentrations and deionized (DI) water with different pH values and electric field values is quantified by fitting experimental atomic force microscopy (AFM) electrostatic force data using a theoretical model relating the surface charge density and electrostatic force. Results show that pH and electric field can affect the surface charge density of glass and OTS surfaces immersed in saline solutions and DI water. The mechanisms of the effect of pH and electric field on the surface charge density are discussed. The slip length of the OTS surface immersed in saline solutions with two ionic concentrations and DI water with different pH values and electric field values is measured, and their effects on the slip length are analyzed from the point of surface charge. Results show that a larger absolute value of surface charge density leads to a smaller slip length for the OTS surface.

Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.

PubMed

Zhang, Qing; Beard, Daniel A; Schlick, Tamar

2003-12-01

Salt-mediated electrostatics interactions play an essential role in biomolecular structures and dynamics. Because macromolecular systems modeled at atomic resolution contain thousands of solute atoms, the electrostatic computations constitute an expensive part of the force and energy calculations. Implicit solvent models are one way to simplify the model and associated calculations, but they are generally used in combination with standard atomic models for the solute. To approximate electrostatics interactions in models on the polymer level (e.g., supercoiled DNA) that are simulated over long times (e.g., milliseconds) using Brownian dynamics, Beard and Schlick have developed the DiSCO (Discrete Surface Charge Optimization) algorithm. DiSCO represents a macromolecular complex by a few hundred discrete charges on a surface enclosing the system modeled by the Debye-Hückel (screened Coulombic) approximation to the Poisson-Boltzmann equation, and treats the salt solution as continuum solvation. DiSCO can represent the nucleosome core particle (>12,000 atoms), for example, by 353 discrete surface charges distributed on the surfaces of a large disk for the nucleosome core particle and a slender cylinder for the histone tail; the charges are optimized with respect to the Poisson-Boltzmann solution for the electric field, yielding a approximately 5.5% residual. Because regular surfaces enclosing macromolecules are not sufficiently general and may be suboptimal for certain systems, we develop a general method to construct irregular models tailored to the geometry of macromolecules. We also compare charge optimization based on both the electric field and electrostatic potential refinement. Results indicate that irregular surfaces can lead to a more accurate approximation (lower residuals), and the refinement in terms of the electric field is more robust. We also show that surface smoothing for irregular models is important, that the charge optimization (by the TNPACK minimizer) is efficient and does not depend on the initial assigned values, and that the residual is acceptable when the distance to the model surface is close to, or larger than, the Debye length. We illustrate applications of DiSCO's model-building procedure to chromatin folding and supercoiled DNA bound to Hin and Fis proteins. DiSCO is generally applicable to other interesting macromolecular systems for which mesoscale models are appropriate, to yield a resolution between the all-atom representative and the polymer level. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 2063-2074, 2003

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

PubMed Central

Mei, Ye; Simmonett, Andrew C.; Pickard, Frank C.; DiStasio, Robert A.; Brooks, Bernard R.; Shao, Yihan

2015-01-01

In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Löwdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to compute the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in 8 small molecules and water pentamer are found to be highly anisotropic for most atoms. Overall, the results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development; (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles. PMID:25945749

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions

DOE PAGES

Mei, Ye; Simmonett, Andrew C.; Pickard, IV, Frank C.; ...

2015-05-06

In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed in this study using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Lowdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to computemore » the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in eight small molecules and water pentamer are found to be highly anisotropic for most atoms. In conclusion, the overall results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development and (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles.« less

Site-specific polarizabilities as descriptors of metallic behavior in atomic clusters

NASA Astrophysics Data System (ADS)

Jackson, Koblar; Jellinek, Julius

The electric dipole polarizability of a cluster is a measure of its response to an applied electric field. The site specific polarizability method decomposes the total cluster polarizability into contributions from individual atoms and also allows it to be partitioned into charge transfer and electric dipole contributions. By systematically examining the trends in these quantities for several types of metal atom clusters over a wide range of cluster sizes, we find common characteristics that uniquely link the behavior of the clusters to that of the corresponding bulk metals for clusters as small as 10 atoms. We discuss these trends and compare and contrast them with results for non-metal clusters. This work was supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department of Energy under Grant SC0001330 (KAJ) and Contract No. DE-AC02-06CH11357 (JJ).

Fast Atom Ionization in Strong Electromagnetic Radiation

NASA Astrophysics Data System (ADS)

Apostol, M.

2018-05-01

The Goeppert-Mayer and Kramers-Henneberger transformations are examined for bound charges placed in electromagnetic radiation in the non-relativistic approximation. The consistent inclusion of the interaction with the radiation field provides the time evolution of the wavefunction with both structural interaction (which ensures the bound state) and electromagnetic interaction. It is shown that in a short time after switching on the high-intensity radiation the bound charges are set free. In these conditions, a statistical criterion is used to estimate the rate of atom ionization. The results correspond to a sudden application of the electromagnetic interaction, in contrast with the well-known ionization probability obtained by quasi-classical tunneling through classically unavailable non-stationary states, or other equivalent methods, where the interaction is introduced adiabatically. For low-intensity radiation the charges oscillate and emit higher-order harmonics, the charge configuration is re-arranged and the process is resumed. Tunneling ionization may appear in these circumstances. Extension of the approach to other applications involving radiation-induced charge emission from bound states is discussed, like ionization of molecules, atomic clusters or proton emission from atomic nuclei. Also, results for a static electric field are included.

Importance of Unit Cells in Accurate Evaluation of the Characteristics of Graphene

NASA Astrophysics Data System (ADS)

Sabzyan, Hassan; Sadeghpour, Narges

2016-04-01

Effects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker-Teter-Hutter (GTH) and Troullier-Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing nC=4-28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above nC=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

Neutron and weak-charge distributions of the 48Ca nucleus

DOE PAGES

Hagen, Gaute; Forssen, Christian; Nazarewicz, Witold; ...

2015-11-02

What is the size of the atomic nucleus? This deceivably simple question is difficult to answer. Although the electric charge distributions in atomic nuclei were measured accurately already half a century ago, our knowledge of the distribution of neutrons is still deficient. In addition to constraining the size of atomic nuclei, the neutron distribution also impacts the number of nuclei that can exist and the size of neutron stars. We present an ab initio calculation of the neutron distribution of the neutron-rich nucleus 48Ca. We show that the neutron skin (difference between the radii of the neutron and proton distributions)more » is significantly smaller than previously thought. We also make predictions for the electric dipole polarizability and the weak form factor; both quantities that are at present targeted by precision measurements. Here, based on ab initio results for 48Ca, we provide a constraint on the size of a neutron star.« less

Fermi-level effects in semiconductor processing: A modeling scheme for atomistic kinetic Monte Carlo simulators

NASA Astrophysics Data System (ADS)

Martin-Bragado, I.; Castrillo, P.; Jaraiz, M.; Pinacho, R.; Rubio, J. E.; Barbolla, J.; Moroz, V.

2005-09-01

Atomistic process simulation is expected to play an important role for the development of next generations of integrated circuits. This work describes an approach for modeling electric charge effects in a three-dimensional atomistic kinetic Monte Carlo process simulator. The proposed model has been applied to the diffusion of electrically active boron and arsenic atoms in silicon. Several key aspects of the underlying physical mechanisms are discussed: (i) the use of the local Debye length to smooth out the atomistic point-charge distribution, (ii) algorithms to correctly update the charge state in a physically accurate and computationally efficient way, and (iii) an efficient implementation of the drift of charged particles in an electric field. High-concentration effects such as band-gap narrowing and degenerate statistics are also taken into account. The efficiency, accuracy, and relevance of the model are discussed.

An improved limit on the charge of antihydrogen from stochastic acceleration.

PubMed

Ahmadi, M; Baquero-Ruiz, M; Bertsche, W; Butler, E; Capra, A; Carruth, C; Cesar, C L; Charlton, M; Charman, A E; Eriksson, S; Evans, L T; Evetts, N; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Ishida, A; Jones, S A; Jonsell, S; Kurchaninov, L; Madsen, N; Maxwell, D; McKenna, J T K; Menary, S; Michan, J M; Momose, T; Munich, J J; Nolan, P; Olchanski, K; Olin, A; Povilus, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sacramento, R L; Sameed, M; Sarid, E; Silveira, D M; So, C; Tharp, T D; Thompson, R I; van der Werf, D P; Wurtele, J S; Zhmoginov, A I

2016-01-21

Antimatter continues to intrigue physicists because of its apparent absence in the observable Universe. Current theory requires that matter and antimatter appeared in equal quantities after the Big Bang, but the Standard Model of particle physics offers no quantitative explanation for the apparent disappearance of half the Universe. It has recently become possible to study trapped atoms of antihydrogen to search for possible, as yet unobserved, differences in the physical behaviour of matter and antimatter. Here we consider the charge neutrality of the antihydrogen atom. By applying stochastic acceleration to trapped antihydrogen atoms, we determine an experimental bound on the antihydrogen charge, Qe, of |Q| < 0.71 parts per billion (one standard deviation), in which e is the elementary charge. This bound is a factor of 20 less than that determined from the best previous measurement of the antihydrogen charge. The electrical charge of atoms and molecules of normal matter is known to be no greater than about 10(-21)e for a diverse range of species including H2, He and SF6. Charge-parity-time symmetry and quantum anomaly cancellation demand that the charge of antihydrogen be similarly small. Thus, our measurement constitutes an improved limit and a test of fundamental aspects of the Standard Model. If we assume charge superposition and use the best measured value of the antiproton charge, then we can place a new limit on the positron charge anomaly (the relative difference between the positron and elementary charge) of about one part per billion (one standard deviation), a 25-fold reduction compared to the current best measurement.

Photo ion spectrometer

DOEpatents

Gruen, Dieter M.; Young, Charles E.; Pellin, Michael J.

1989-01-01

A method and apparatus for extracting for quantitative analysis ions of selected atomic components of a sample. A lens system is configured to provide a slowly diminishing field region for a volume containing the selected atomic components, enabling accurate energy analysis of ions generated in the slowly diminishing field region. The lens system also enables focusing on a sample of a charged particle beam, such as an ion beam, along a path length perpendicular to the sample and extraction of the charged particles along a path length also perpendicular to the sample. Improvement of signal to noise ratio is achieved by laser excitation of ions to selected autoionization states before carrying out quantitative analysis. Accurate energy analysis of energetic charged particles is assured by using a preselected resistive thick film configuration disposed on an insulator substrate for generating predetermined electric field boundary conditions to achieve for analysis the required electric field potential. The spectrometer also is applicable in the fields of SIMS, ISS and electron spectroscopy.

Photo ion spectrometer

DOEpatents

Gruen, D.M.; Young, C.E.; Pellin, M.J.

1989-08-08

A method and apparatus are described for extracting for quantitative analysis ions of selected atomic components of a sample. A lens system is configured to provide a slowly diminishing field region for a volume containing the selected atomic components, enabling accurate energy analysis of ions generated in the slowly diminishing field region. The lens system also enables focusing on a sample of a charged particle beam, such as an ion beam, along a path length perpendicular to the sample and extraction of the charged particles along a path length also perpendicular to the sample. Improvement of signal to noise ratio is achieved by laser excitation of ions to selected auto-ionization states before carrying out quantitative analysis. Accurate energy analysis of energetic charged particles is assured by using a preselected resistive thick film configuration disposed on an insulator substrate for generating predetermined electric field boundary conditions to achieve for analysis the required electric field potential. The spectrometer also is applicable in the fields of SIMS, ISS and electron spectroscopy. 8 figs.

Chemical control of electrical contact to sp² carbon atoms.

PubMed

Frederiksen, Thomas; Foti, Giuseppe; Scheurer, Fabrice; Speisser, Virginie; Schull, Guillaume

2014-04-16

Carbon-based nanostructures are attracting tremendous interest as components in ultrafast electronics and optoelectronics. The electrical interfaces to these structures play a crucial role for the electron transport, but the lack of control at the atomic scale can hamper device functionality and integration into operating circuitry. Here we study a prototype carbon-based molecular junction consisting of a single C60 molecule and probe how the electric current through the junction depends on the chemical nature of the foremost electrode atom in contact with the molecule. We find that the efficiency of charge injection to a C60 molecule varies substantially for the considered metallic species, and demonstrate that the relative strength of the metal-C bond can be extracted from our transport measurements. Our study further suggests that a single-C60 junction is a basic model to explore the properties of electrical contacts to meso- and macroscopic sp(2) carbon structures.

Chemical control of electrical contact to sp2 carbon atoms

NASA Astrophysics Data System (ADS)

Frederiksen, Thomas; Foti, Giuseppe; Scheurer, Fabrice; Speisser, Virginie; Schull, Guillaume

2014-04-01

Carbon-based nanostructures are attracting tremendous interest as components in ultrafast electronics and optoelectronics. The electrical interfaces to these structures play a crucial role for the electron transport, but the lack of control at the atomic scale can hamper device functionality and integration into operating circuitry. Here we study a prototype carbon-based molecular junction consisting of a single C60 molecule and probe how the electric current through the junction depends on the chemical nature of the foremost electrode atom in contact with the molecule. We find that the efficiency of charge injection to a C60 molecule varies substantially for the considered metallic species, and demonstrate that the relative strength of the metal-C bond can be extracted from our transport measurements. Our study further suggests that a single-C60 junction is a basic model to explore the properties of electrical contacts to meso- and macroscopic sp2 carbon structures.

QED theory of multiphoton transitions in atoms and ions

NASA Astrophysics Data System (ADS)

Zalialiutdinov, Timur A.; Solovyev, Dmitry A.; Labzowsky, Leonti N.; Plunien, Günter

2018-03-01

This review surveys the quantum theory of electromagnetic radiation for atomic systems. In particular, a review of current theoretical studies of multiphoton processes in one and two-electron atoms and highly charged ions is provided. Grounded on the quantum electrodynamics description the multiphoton transitions in presence of cascades, spin-statistic behaviour of equivalent photons and influence of external electric fields on multiphoton in atoms and anti-atoms are discussed. Finally, the nonresonant corrections which define the validity of the concept of the excited state energy levels are introduced.

Effect of Atomic Oxygen Exposure on Surface Resistivity Change of Spacecraft Insulator Material

NASA Astrophysics Data System (ADS)

Mundari, Noor Danish Ahrar; Khan, Arifur Rahman; Chiga, Masaru; Okumura, Teppei; Masui, Hirokazu; Iwata, Minoru; Toyoda, Kazuhiro; Cho, Mengu

Spacecraft surface charging can lead to arcing and a loss of electricity generation capability in solar panels or even loss of a satellite. The charging problem may be further aggravated by atomic oxygen (AO) exposure in Low Earth orbits, which modifies the surface of materials like polyimide, Teflon, anti-reflective coatings, cover glass etc, used on satellite surfaces, affecting materials properties, such as resistivity, secondary electron emissivity and photo emission, which govern the charging behavior. These properties are crucial input parameters for spacecraft charging analysis. To study the AO exposure effect on charging governing properties, an atomic oxygen exposure facility based on laser detonation of oxygen was built. The facility produces AO with a peak velocity value around 10-12km/s and a higher flux than that existing in orbit. After exposing the polyimide test material to the equivalent of 10 years of AO fluence at an altitude of 700-800 km, surface charging properties like surface resistivity and volume resistivity were measured. The measurement was performed in a vacuum using the charge storage decay method at room temperature, which is considered the most appropriate for measuring resistivity for space applications. The results show that the surface resistivity increases and the volume resistivity remains almost the same for the AO exposure fluence of 5.4×1018 atoms cm-2.

Electrostatic atomization: Effect of electrode materials on electrostatic atomizer performance

NASA Astrophysics Data System (ADS)

Sankaran, Abhilash; Staszel, Christopher; Kashir, Babak; Perri, Anthony; Mashayek, Farzad; Yarin, Alexander

2016-11-01

Electrostatic atomization was studied experimentally with a pointed electrode in a converging nozzle. Experiments were carried out on poorly conductive canola oil where it was observed that electrode material may affect charge transfer. This points at the possible faradaic reactions that can occur at the surfaces of the electrodes. The supply voltage is applied to the sharp electrode and the grounded nozzle body constitutes the counter-electrode. The charge transfer is controlled by the electrochemical reactions on both the electrodes. The electrical performance study of the atomizer issuing a charged oil jet was conducted using three different nozzle body materials - brass, copper and stainless steel. Also, two sharp electrode materials - brass and stainless steel - were tested. The experimental results revealed that both the nozzle body material, as well as the sharp electrode material affected the spray and leak currents. Moreover, the effect of the sharp electrode material is quite significant. This research is supported by NSF Grant 1505276.

Generalized Pearson distributions for charged particles interacting with an electric and/or a magnetic field

NASA Astrophysics Data System (ADS)

Rossani, A.; Scarfone, A. M.

2009-06-01

The linear Boltzmann equation for elastic and/or inelastic scattering is applied to derive the distribution function of a spatially homogeneous system of charged particles spreading in a host medium of two-level atoms and subjected to external electric and/or magnetic fields. We construct a Fokker-Planck approximation to the kinetic equations and derive the most general class of distributions for the given problem by discussing in detail some physically meaningful cases. The equivalence with the transport theory of electrons in a phonon background is also discussed.

Small, pale blue dot' wins photography competition

NASA Astrophysics Data System (ADS)

Banks, Michael

2018-03-01

An image of a single positively charged strontium atom held in an ion trap by electric fields has won a UK science photography competition organized by the Engineering and Physical Sciences Research Council (EPSRC).

CO oxidation on Ru-Pt bimetallic nanoclusters supported on TiO2(101): The effect of charge polarization

NASA Astrophysics Data System (ADS)

Jia, Chuanyi; Zhong, Wenhui; Deng, Mingsen; Jiang, Jun

2018-03-01

Pt-based catalyst is widely used in CO oxidation, while its catalytic activity is often undermined because of the CO poisoning effect. Here, using density functional theory, we propose the use of a Ru-Pt bimetallic cluster supported on TiO2 for CO oxidation, to achieve both high activity and low CO poisoning effect. Excellent catalytic activity is obtained in a Ru1Pt7/TiO2(101) system, which is ascribed to strong electric fields induced by charge polarization between one Ru atom and its neighboring Pt atoms. Because of its lower electronegativity, the Ru atom donates electrons to neighboring Pt. This induces strong electric fields around the top-layered Ru, substantially promoting the adsorption of O2/CO + O2 and eliminating the CO poisoning effect. In addition, the charge polarization also drives the d-band center of the Ru1Pt7 cluster to up-shift to the Fermi level. For surface O2 activation/CO oxidation, the strong electric field and d-band center close to the Fermi level can promote the adsorption of O2 and CO as well as reduce the reaction barrier of the rate-determining step. Meanwhile, since O2 easily dissociates on Ru1Pt7/TiO2(101) resulting in unwanted oxidation of Ru and Pt, a CO-rich condition is necessary to protect the catalyst at high temperature.

The Primary Break-up Instabilities in a gas-liquid coaxial atomizer combined with electro-spray

NASA Astrophysics Data System (ADS)

Osuna, Rodrigo; Machicoane, Nathanael; Aliseda, Alberto

2017-11-01

We present an experimental study of a canonical coaxial gas-liquid atomizer, balancing the physics of gas-assisted atomization and electro-sprays. The laminar liquid stream is injected through a long straight metallic pipe at the center of the turbulent gas jet. The liquid needle is used as the anode, while the cathode is formed by a ring located on the streamwise face of the coaxial gas chamber. The gas Reynolds number ranges from 104-106, while keeping the liquid Reynolds number constant at 103. The electrospray voltage applied is varied from 100 to 5000 V and the resulting negative charge transferred to the liquid jet spans from O(10-3 - 10-1) Coulomb per cubic meter. The relative influence of the high speed gas to the liquid electric charge on the primary instability and jet break-up is studied. The effect of the electric field on the atomization process is characterized by high speed visualization at the nozzle exit, complemented with the resulting droplet size distribution in the mid field after break-up has ended. The quantitative visualization captures the fast dynamics of the interface de-stabilization and clearly shows the changes in the liquid stream instabilities caused by the electric field. These instabilities control the liquid droplet sizes and their spatio-temporal distribution in the spray, as measured from light interferometry.

Experimental verification of orbital engineering at the atomic scale: Charge transfer and symmetry breaking in nickelate heterostructures

NASA Astrophysics Data System (ADS)

Phillips, Patrick J.; Rui, Xue; Georgescu, Alexandru B.; Disa, Ankit S.; Longo, Paolo; Okunishi, Eiji; Walker, Fred; Ahn, Charles H.; Ismail-Beigi, Sohrab; Klie, Robert F.

2017-05-01

Epitaxial strain, layer confinement, and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties of complex metal oxides. Trivalent rare-earth (RE) nickelate R E NiO3 heterostructures have been shown to be exemplars since the orbital occupancy, degeneracy, and, consequently, electronic/magnetic properties can be altered as a function of epitaxial strain, layer thickness, and superlattice structure. One recent example is the tricomponent LaTiO3-LaNiO3-LaAlO3 superlattice which exhibits charge transfer and orbital polarization as the result of its interfacial dipole electric field. A crucial step towards control of these parameters for future electronic and magnetic device applications is to develop an understanding of both the magnitude and range of the octahedral network's response towards interfacial strain and electric fields. An approach that provides atomic-scale resolution and sensitivity towards the local octahedral distortions and orbital occupancy is therefore required. Here, we employ atomic-resolution imaging coupled with electron spectroscopies and first-principles theory to examine the role of interfacial charge transfer and symmetry breaking in a tricomponent nickelate superlattice system. We find that nearly complete charge transfer occurs between the LaTiO3 and LaNiO3 layers, resulting in a mixed Ni2 +/Ni3 + valence state. We further demonstrate that this charge transfer is highly localized with a range of about 1 unit cell within the LaNiO3 layers. We also show how Wannier-function-based electron counting provides a simple physical picture of the electron distribution that connects directly with formal valence charges. The results presented here provide important feedback to synthesis efforts aimed at stabilizing new electronic phases that are not accessible by conventional bulk or epitaxial film approaches.

Charge-state distribution of Li ions from the β decay of laser-trapped 6He atoms

NASA Astrophysics Data System (ADS)

Hong, R.; Leredde, A.; Bagdasarova, Y.; Fléchard, X.; García, A.; Knecht, A.; Müller, P.; Naviliat-Cuncic, O.; Pedersen, J.; Smith, E.; Sternberg, M.; Storm, D. Â. W.; Swanson, H. Â. E.; Wauters, F.; Zumwalt, D.

2017-11-01

The accurate determination of atomic final states following nuclear β decay plays an important role in several experiments. In particular, the charge state distributions of ions following nuclear β decay are important for determinations of the β -ν angular correlation with improved precision. Beyond the hydrogenic cases, the decay of neutral 6He presents the simplest case. Our measurement aims at providing benchmarks to test theoretical calculations. The kinematics of Lin + ions produced following the β decay of 6He within an electric field were measured using 6He atoms in the metastable (1 s 2 s ,S31) and (1 s 2 p ,P32) states confined by a magneto-optical trap. The electron shakeoff probabilities were deduced, including their dependence on ion energy. We find significant discrepancies on the fractions of Li ions in the different charge states with respect to a recent calculation.

Probes for dark matter physics

NASA Astrophysics Data System (ADS)

Khlopov, Maxim Yu.

The existence of cosmological dark matter is in the bedrock of the modern cosmology. The dark matter is assumed to be nonbaryonic and consists of new stable particles. Weakly Interacting Massive Particle (WIMP) miracle appeals to search for neutral stable weakly interacting particles in underground experiments by their nuclear recoil and at colliders by missing energy and momentum, which they carry out. However, the lack of WIMP effects in their direct underground searches and at colliders can appeal to other forms of dark matter candidates. These candidates may be weakly interacting slim particles, superweakly interacting particles, or composite dark matter, in which new particles are bound. Their existence should lead to cosmological effects that can find probes in the astrophysical data. However, if composite dark matter contains stable electrically charged leptons and quarks bound by ordinary Coulomb interaction in elusive dark atoms, these charged constituents of dark atoms can be the subject of direct experimental test at the colliders. The models, predicting stable particles with charge ‑ 2 without stable particles with charges + 1 and ‑ 1 can avoid severe constraints on anomalous isotopes of light elements and provide solution for the puzzles of dark matter searches. In such models, the excessive ‑ 2 charged particles are bound with primordial helium in O-helium atoms, maintaining specific nuclear-interacting form of the dark matter. The successful development of composite dark matter scenarios appeals for experimental search for doubly charged constituents of dark atoms, making experimental search for exotic stable double charged particles experimentum crucis for dark atoms of composite dark matter.

Tunable charge transfer properties in metal-phthalocyanine heterojunctions.

PubMed

Siles, P F; Hahn, T; Salvan, G; Knupfer, M; Zhu, F; Zahn, D R T; Schmidt, O G

2016-04-28

Organic materials such as phthalocyanine-based systems present a great potential for organic device applications due to the possibility of integrating films of different organic materials to create organic heterostructures which combine the electrical capabilities of each material. This opens the possibility to precisely engineer and tune new electrical properties. In particular, similar transition metal phthalocyanines demonstrate hybridization and charge transfer properties which could lead to interesting physical phenomena. Although, when considering device dimensions, a better understanding and control of the tuning of the transport properties still remain in the focus of research. Here, by employing conductive atomic force microscopy techniques, we provide an insight about the nanoscale electrical properties and transport mechanisms of MnPc and fluorinated phthalocyanines such as F16CuPc and F16CoPc. We report a transition from typical diode-like transport mechanisms for pure MnPc thin films to space-charge-limited current transport regime (SCLC) for Pc-based heterostructures. The controlled addition of fluorinated phthalocyanine also provides highly uniform and symmetric-polarized transport characteristics with conductance enhancements up to two orders of magnitude depending on the polarization. We present a method to spatially map the mobility of the MnPc/F16CuPc structures with a nanoscale resolution and provide theoretical calculations to support our experimental findings. This well-controlled nanoscale tuning of the electrical properties for metal transition phthalocyanine junctions stands as key step for future phthalocyanine-based electronic devices, where the low dimension charge transfer, mediated by transition metal atoms could be intrinsically linked to a transfer of magnetic moment or spin.

Atomic-scale diffractive imaging of sub-cycle electron dynamics in condensed matter

PubMed Central

Yakovlev, Vladislav S.; Stockman, Mark I.; Krausz, Ferenc; Baum, Peter

2015-01-01

For interaction of light with condensed-matter systems, we show with simulations that ultrafast electron and X-ray diffraction can provide a time-dependent record of charge-density maps with sub-cycle and atomic-scale resolutions. Using graphene as an example material, we predict that diffraction can reveal localised atomic-scale origins of optical and electronic phenomena. In particular, we point out nontrivial relations between microscopic electric current and density in undoped graphene. PMID:26412407

Atomic-scale diffractive imaging of sub-cycle electron dynamics in condensed matter

DOE PAGES

Yakovlev, Vladislav S.; Stockman, Mark I.; Krausz, Ferenc; ...

2015-09-28

For interaction of light with condensed-matter systems, we show with simulations that ultrafast electron and X-ray diffraction can provide a time-dependent record of charge-density maps with sub-cycle and atomic-scale resolutions. Using graphene as an example material, we predict that diffraction can reveal localised atomic-scale origins of optical and electronic phenomena. Here, we point out nontrivial relations between microscopic electric current and density in undoped graphene.

Modification of surface characteristic and tribo-electric properties of polymers by DBD plasma in atmospheric air

NASA Astrophysics Data System (ADS)

Bekkara, Mohammed Fethi; Dascalescu, Lucien; Benmimoun, Youcef; Zeghloul, Thami; Tilmatine, Amar; Zouzou, Noureddine

2018-01-01

The aim of this paper is to quantify the effects of dielectric barrier discharge (DBD) exposure on the physico-chemical and tribo-electric properties of polymers. The study was conducted in atmospheric air on polypropylene, polyethylene and polyvinyl-chloride. These three types of polymers are widely used in industry. The polymers were characterized by means of an optical profilometer, a fourier-transform infrared (FTIR) spectrometer and an electric charge measurement system. The latter is composed of a Faraday pail connected to an electrometer. The profilometer analyses showed that the DBD plasma treatment has increased the surface roughness of the three polymers. FTIR revealed that oxygen atoms and polar groups were grafted on their surfaces, thereby conferring them a hydrophilic character. The short (2 sec) DBD plasma treatment has considerably improved the electrostatic charge acquired by the polymers during electrostatic tribo-charging, while longer exposures conferred the polymer anti-static properties and decreased its tribo-charging capability. The correlation between the results of the physico-chemical analyses and the tribo-electric behavior has been discussed.

Isolating and moving single atoms using silicon nanocrystals

DOEpatents

Carroll, Malcolm S.

2010-09-07

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

Atomistic and molecular effects in electric double layers at high surface charges

DOE PAGES

Templeton, Jeremy Alan; Lee, Jonathan; Mani, Ali

2015-06-16

Here, the Poisson–Boltzmann theory for electrolytes near a charged surface is known to be invalid due to unaccounted physics associated with high ion concentration regimes. In order to investigate this regime, fluids density functional theory (f-DFT) and molecular dynamics (MD) simulations were used to determine electric surface potential as a function of surface charge. Based on these detailed computations, for electrolytes with nonpolar solvent, the surface potential is shown to depend quadratically on the surface charge in the high charge limit. We demonstrate that modified Poisson–Boltzmann theories can model this limit if they are augmented with atomic packing densities providedmore » by MD. However, when the solvent is a highly polar molecule water an intermediate regime is identified in which a constant capacitance is realized. Simulation results demonstrate the mechanism underlying this regime, and for the salt water system studied here, it persists throughout the range of physically realistic surface charge densities so the potential’s quadratic surface charge dependence is not obtained.« less

Infinite charge mobility in muscovite at 300 K

NASA Astrophysics Data System (ADS)

Russell, F. Michael; Archilla, Juan F. R.; Frutos, Fabian; Medina-Carrasco, Santiago

2017-11-01

Evidence is presented for infinite charge mobility in natural crystals of muscovite mica at room temperature. Muscovite has a basic layered structure containing a flat monatomic sheet of potassium sandwiched between mirror silicate layers. It is an excellent electrical insulator. Studies of defects in muscovite crystals indicated that positive charge could propagate over great distances along atomic chains in the potassium sheets in the absence of an applied electric potential. The charge moved in association with anharmonic lattice excitations that moved at about sonic speed and created by nuclear recoil of the radioactive isotope 40K. This was verified by measuring currents passing through crystals when irradiated with energetic alpha particles at room temperature. The charge propagated more than 1000 times the range of the alpha particles of average energy and 250 times the range of channelling particles of maximum energy. The range is limited only by size of the crystal.

Energetic ion, atom, and molecule reactions and excitation in low-current H2 discharges: H(alpha) Doppler profiles.

PubMed

Petrović, Z Lj; Phelps, A V

2009-12-01

Absolute spectral emissivities for Doppler broadened H(alpha) profiles are measured and compared with predictions of energetic hydrogen ion, atom, and molecule behavior in low-current electrical discharges in H2 at very high electric field E to gas density N ratios E/N and low values of Nd , where d is the parallel-plate electrode separation. These observations reflect the energy and angular distributions for the excited atoms and quantitatively test features of multiple-scattering kinetic models in weakly ionized hydrogen in the presence of an electric field that are not tested by the spatial distributions of H(alpha) emission. Absolute spectral intensities agree well with predictions. Asymmetries in Doppler profiles observed parallel to the electric field at 4

Ab initio study on the structural and electronic properties of water surrounding a multifunctional nanoprobe

NASA Astrophysics Data System (ADS)

Xia, Xiuli; Shao, Yuanzhi

2018-02-01

We report the magneto-electric behavior of a dual-modality biomedical nanoprobe, a ternary nanosystem consisting of gold and gadolinia clusters and water molecules, with the effect of both nanoclusters on the structural and electronic properties of water. The hydrogen-oxygen bond lengths and angles as well as electronic charges of water molecules surrounding both nanoclusters were calculated using Hubbard U corrected density functional theory aided by molecular dynamics approach. The calculations reveal existence of a magneto-electric interaction between gold and gadolinium oxide nanoclusters, which influences the physical properties of surrounding water remarkably. A broader (narrower) distribution of Hsbnd O bond lengths (Hsbnd Osbnd H bond angles) was observed at the presence of either gold or gadolinia nanoclusters. The presence of Gd6O9 cluster leads to the larger charges of neighbour oxygen atoms. The distribution of oxygen atom charges becomes border when both Gd6O9 and Au13 clusters coexist. Ab initio calculation provides a feasible approach to explore the most essential interactions among functional components of a multimodal nanoprobe applied in aqueous environment.

Engineering Topological Surface State of Cr-doped Bi2Se3 under external electric field

NASA Astrophysics Data System (ADS)

Zhang, Jian-Min; Lian, Ruqian; Yang, Yanmin; Xu, Guigui; Zhong, Kehua; Huang, Zhigao

2017-03-01

External electric field control of topological surface states (SSs) is significant for the next generation of condensed matter research and topological quantum devices. Here, we present a first-principles study of the SSs in the magnetic topological insulator (MTI) Cr-doped Bi2Se3 under external electric field. The charge transfer, electric potential, band structure and magnetism of the pure and Cr doped Bi2Se3 film have been investigated. It is found that the competition between charge transfer and spin-orbit coupling (SOC) will lead to an electrically tunable band gap in Bi2Se3 film under external electric field. As Cr atom doped, the charge transfer of Bi2Se3 film under external electric field obviously decreases. Remarkably, the band gap of Cr doped Bi2Se3 film can be greatly engineered by the external electric field due to its special band structure. Furthermore, magnetic coupling of Cr-doped Bi2Se3 could be even mediated via the control of electric field. It is demonstrated that external electric field plays an important role on the electronic and magnetic properties of Cr-doped Bi2Se3 film. Our results may promote the development of electronic and spintronic applications of magnetic topological insulator.

Controlling electrostatic charging of nanocrystalline diamond at nanoscale.

PubMed

Verveniotis, Elisseos; Kromka, Alexander; Rezek, Bohuslav

2013-06-11

Constant electrical current in the range of -1 to -200 pA is applied by an atomic force microscope (AFM) in contact mode regime to induce and study local electrostatic charging of oxygen-terminated nanocrystalline diamond (NCD) thin films. The NCD films are deposited on silicon in 70 nm thickness and with 60% relative sp(2) phase content. Charging current is monitored by conductive AFM. Electric potential contrast induced by the current is evaluated by Kelvin force microscopy (KFM). KFM shows well-defined, homogeneous, and reproducible microscopic patterns that are not influenced by inherent tip-surface junction fluctuations during the charging process. The charged patterns are persistent for at least 72 h due to charge trapping inside the NCD film. The current-induced charging also clearly reveals field-induced detrapping at current amplitudes >-50 pA and tip instability at >-150 pA, both of which limit the achievable potential contrast. In addition, we show that the field also determines the range of electronic states that can trap the charge. We present a model and discuss implications for control of the nanoscale charging process.

Reactive molecular dynamics of the initial oxidation stages of Ni111 in pure water: effect of an applied electric field.

PubMed

Assowe, O; Politano, O; Vignal, V; Arnoux, P; Diawara, B; Verners, O; van Duin, A C T

2012-12-06

Corrosion processes occurring in aqueous solutions are critically dependent upon the interaction between the metal electrode and the solvent. In this work, the interaction of a nickel substrate with water molecules has been investigated using reactive force field (ReaxFF) molecular dynamics simulations. This approach was originally developed by van Duin and co-workers to study hydrocarbon chemistry and the catalytic properties of organic compounds. To our knowledge, this method has not previously been used to study the corrosion of nickel. In this work, we studied the interaction of 480 molecules of water (ρ = 0.99 g·cm(-3)) with Ni(111) surfaces at 300 K. The results showed that a water "bilayer" was adsorbed on the nickel surface. In the absence of an applied electric field, no dissociation of water was observed. However, the nickel atoms at the surface were charged positively, whereas the first water layer was charged negatively, indicating the formation of an electric double layer. To study the corrosion of nickel in pure water, we introduced an external electric field between the metal and the solution. The electric field intensity varied between 10 and 20 MeV/cm. The presence of this electric field led to oxidation of the metal surface. The structural and morphological differences associated with the growth of this oxide film in the presence of the electric field were evaluated. The simulated atomic trajectories were used to analyze the atomic displacement during the reactive process. The growth of the oxide scale on the nickel surface was primarily due to the movement of anions toward the interior of the metal substrate and the migration of nickel toward the free surface. We found that increasing the electric field intensity sped up the corrosion of nickel. The results also showed that the oxide film thickness increased linearly with increasing electric field intensity.

Highly sensitive protein detection by combination of atomic force microscopy fishing with charge generation and mass spectrometry analysis.

PubMed

Ivanov, Yuri D; Pleshakova, Tatyana; Malsagova, Krystina; Kozlov, Andrey; Kaysheva, Anna; Kopylov, Arthur; Izotov, Alexander; Andreeva, Elena; Kanashenko, Sergey; Usanov, Sergey; Archakov, Alexander

2014-10-01

An approach combining atomic force microscopy (AFM) fishing and mass spectrometry (MS) analysis to detect proteins at ultra-low concentrations is proposed. Fishing out protein molecules onto a highly oriented pyrolytic graphite surface coated with polytetrafluoroethylene film was carried out with and without application of an external electric field. After that they were visualized by AFM and identified by MS. It was found that injection of solution leads to charge generation in the solution, and an electric potential within the measuring cell is induced. It was demonstrated that without an external electric field in the rapid injection input of diluted protein solution the fishing is efficient, as opposed to slow fluid input. The high sensitivity of this method was demonstrated by detection of human serum albumin and human cytochrome b5 in 10(-17) -10(-18) m water solutions. It was shown that an external negative voltage applied to highly oriented pyrolytic graphite hinders the protein fishing. The efficiency of fishing with an external positive voltage was similar to that obtained without applying any voltage. © 2014 FEBS.

Scattered Ion Energetics for H atoms Impinging a Copper Surface

NASA Astrophysics Data System (ADS)

Defazio, J. N.; Stephen, T. M.; Peko, B. L.

2002-05-01

The energy loss and charge state of atomic hydrogen scattered from surfaces is important in a broad range of scientific endeavors. These include the charging of spacecraft, the detection of low energy neutrals in the space environment, energy transfer from magnetically confined plasmas and the modeling of low energy electric discharges. Measurements of scattered ions resulting from low energy (20 - 1000 eV) atomic hydrogen impacting a copper surface have been accomplished. Differential energy distributions and yields for H- and H+ resulting from these collisions are presented. The data show that the energy distributions develop a universal dependence, when scaled by the incident energy. These results are compared with studies involving incident hydrogen ions. For incident energies less than 100eV, there are obvious differences in the scattered ion energy distributions resulting from impacting atoms when compared to those resulting from ions.

Visualization of the evolution of charged droplet formation and jet transition in electrostatic atomization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huo, Yuanping, E-mail: huoyuanping@gmail.com; Wang, Junfeng, E-mail: wangjunfeng@ujs.edu.cn; Zuo, Ziwen

2015-11-15

A detailed experimental study on the evolution of charged droplet formation and jet transition from a capillary is reported. By means of high-speed microscopy, special attention has been paid to the dynamics of the liquid thread and satellite droplets in the dripping mode, and a method for calculating the surface charge on the satellite droplet is proposed. Jet transition behavior based on the electric Bond number has been visualized, droplet sizes and velocities are measured to obtain the ejection characteristic of the spray plume, and the charge and hydrodynamic relaxation are linked to give explanations for ejection dynamics with differentmore » properties. The results show that the relative length is very sensitive to the hydrodynamic relaxation time. The magnitude of the electric field strength dominates the behavior of coalescence and noncoalescence, with the charge relationship between the satellite droplet and the main droplet being clear for every noncoalescence movement. Ejection mode transitions mainly depend on the magnitude of the electric Bond number, and the meniscus dynamics is determined by the ratio of the charge relaxation time to the hydrodynamic relaxation time.« less

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

PubMed

Merlet, Céline; Péan, Clarisse; Rotenberg, Benjamin; Madden, Paul A; Simon, Patrice; Salanne, Mathieu

2013-01-17

Supercapacitors based on an ionic liquid electrolyte and graphite or nanoporous carbon electrodes are simulated using molecular dynamics. We compare a simplified electrode model in which a constant, uniform charge is assigned to each carbon atom with a realistic model in which a constant potential is applied between the electrodes (the carbon charges are allowed to fluctuate). We show that the simulations performed with the simplified model do not provide a correct description of the properties of the system. First, the structure of the adsorbed electrolyte is partly modified. Second, dramatic differences are observed for the dynamics of the system during transient regimes. In particular, upon application of a constant applied potential difference, the increase in the temperature, due to the Joule effect, associated with the creation of an electric current across the cell follows Ohm's law, while unphysically high temperatures are rapidly observed when constant charges are assigned to each carbon atom.

Vacuum-induced quantum memory in an opto-electromechanical system

NASA Astrophysics Data System (ADS)

Qin, Li-Guo; Wang, Zhong-Yang; Wu, Shi-Chao; Gong, Shang-Qing; Ma, Hong-Yang; Jing, Jun

2018-03-01

We propose a scheme to implement electrically controlled quantum memory based on vacuum-induced transparency (VIT) in a high-Q tunable cavity, which is capacitively coupled to a mechanically variable capacitor by a charged mechanical cavity mirror as an interface. We analyze the changes of the cavity photons arising from vacuum-induced-Raman process and discuss VIT in an atomic ensemble trapped in the cavity. By slowly adjusting the voltage on the capacitor, the VIT can be adiabatically switched on or off, meanwhile, the transfer between the probe photon state and the atomic spin state can be electrically and adiabatically modulated. Therefore, we demonstrate a vacuum-induced quantum memory by electrically manipulating the mechanical mirror of the cavity based on electromagnetically induced transparency mechanism.

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Hao; Yang, Weitao, E-mail: weitao.yang@duke.edu; Department of Physics, Duke University, Durham, North Carolina 27708

We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniformmore » external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics’ force fields and nontransferable molecule-specific atomic polarizabilities.« less

Dust Particle Dynamics in The Presence of Highly Magnetized Plasmas

NASA Astrophysics Data System (ADS)

Lynch, Brian; Konopka, Uwe; Thomas, Edward; Merlino, Robert; Rosenberg, Marlene

2016-10-01

Complex plasmas are four component plasmas that contain, in addition to the usual electrons, ions, and neutral atoms, macroscopic electrically charged (nanometer to micrometer) sized ``dust'' particles. These macroscopic particles typically obtain a net negative charge due to the higher mobility of electrons compared to that of ions. Because the electrons, ions, and dust particles are charged, their dynamics may be significantly modified by the presence of electric and magnetic fields. Possible consequences of this modification may be the charging rate and the equilibrium charge. For example, in the presence of a strong horizontal magnetic field (B >1 Tesla), it may be possible to observe dust particle gx B deflection and, from that deflection, determine the dust grain charge. In this poster, we present recent data from performing multiple particle dropping experiments to characterize the g x B deflection in the Magnetized Dusty Plasma Experiment (MDPX). This work is supported by funding from the U. S. Department of Energy Grant Number DE - SC0010485 and the NASA/Jet Propulsion Laboratory, JPL-1543114.

Long-range Coulomb forces and localized bonds.

PubMed

Preiser; Lösel; Brown; Kunz; Skowron

1999-10-01

The ionic model is shown to be applicable to all compounds in which the atoms carry a net charge and their electron density is spherically symmetric regardless of the covalent character of the bonding. By examining the electric field generated by an array of point charges placed at the positions of the ions in over 40 inorganic compounds, we show that the Coulomb field naturally partitions itself into localized regions (bonds) which are characterized by the electric flux that links neighbouring ions of opposite charge. This flux is identified with the bond valence, and Gauss' law with the valence-sum rule, providing a secure theoretical foundation for the bond-valence model. The localization of the Coulomb field provides an unambiguous definition of coordination number and our calculations show that, in addition to the expected primary coordination sphere, there are a number of weak bonds between cations and the anions in the second coordination sphere. Long-range Coulomb interactions are transmitted through the crystal by the application of Gauss' law at each of the intermediate atoms. Bond fluxes have also been calculated for compounds containing ions with non-spherical electron densities (e.g. cations with stereoactive lone electron pairs). In these cases the point-charge model continues to describe the distant field, but multipoles must be added to the point charges to give the correct local field.

Quantitative analysis on electric dipole energy in Rashba band splitting.

PubMed

Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji

2015-09-01

We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime.

Quantitative analysis on electric dipole energy in Rashba band splitting

PubMed Central

Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji

2015-01-01

We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime. PMID:26323493

Electrical characterization of grain boundaries of CZTS thin films using conductive atomic force microscopy techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muhunthan, N.; Singh, Om Pal; Toutam, Vijaykumar, E-mail: toutamvk@nplindia.org

2015-10-15

Graphical abstract: Experimental setup for conducting AFM (C-AFM). - Highlights: • Cu{sub 2}ZnSnS{sub 4} (CZTS) thin film was grown by reactive co-sputtering. • The electronic properties were probed using conducting atomic force microscope, scanning Kelvin probe microscopy and scanning capacitance microscopy. • C-AFM current flow mainly through grain boundaries rather than grain interiors. • SKPM indicated higher potential along the GBs compared to grain interiors. • The SCM explains that charge separation takes place at the interface of grain and grain boundary. - Abstract: Electrical characterization of grain boundaries (GB) of Cu-deficient CZTS (Copper Zinc Tin Sulfide) thin films wasmore » done using atomic force microscopic (AFM) techniques like Conductive atomic force microscopy (CAFM), Kelvin probe force microscopy (KPFM) and scanning capacitance microscopy (SCM). Absorbance spectroscopy was done for optical band gap calculations and Raman, XRD and EDS for structural and compositional characterization. Hall measurements were done for estimation of carrier mobility. CAFM and KPFM measurements showed that the currents flow mainly through grain boundaries (GB) rather than grain interiors. SCM results showed that charge separation mainly occurs at the interface of grain and grain boundaries and not all along the grain boundaries.« less

Dynamical Casimir-Polder force on a partially dressed atom near a conducting wall

DOE Office of Scientific and Technical Information (OSTI.GOV)

Messina, Riccardo; Vasile, Ruggero; Passante, Roberto

2010-12-15

We study the time evolution of the Casimir-Polder force acting on a neutral atom in front of a perfectly conducting plate, when the system starts its unitary evolution from a partially dressed state. We solve the Heisenberg equations for both atomic and field quantum operators, exploiting a series expansion with respect to the electric charge and an iterative technique. After discussing the behavior of the time-dependent force on an initially partially dressed atom, we analyze a possible experimental scheme to prepare the partially dressed state and the observability of this new dynamical effect.

Charge-state distribution of Li ions from the β decay of laser-trapped He 6 atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, R.; Leredde, A.; Bagdasarova, Y.

The accurate determination of atomic final states following nuclear β decay plays an important role in several experiments. In particular, the charge state distributions of ions following nuclear β decay are important for determinations of the β-ν angular correlation with improved precision. Also, beyond the hydrogenic cases, the decay of neutral 6He presents the simplest case. Our measurement aims at providing benchmarks to test theoretical calculations. The kinematics of Li n+ ions produced following the β decay of 6He within an electric field were measured using 6He atoms in the metastable (1s2s, 3S 1) and (1s2p, 3P 2) states confinedmore » by a magneto-optical trap. The electron shakeoff probabilities were deduced, including their dependence on ion energy. Finally, we find significant discrepancies on the fractions of Li ions in the different charge states with respect to a recent calculation.« less

A compact source for bunches of singly charged atomic ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murböck, T.; Birkl, G.; Schmidt, S.

2016-04-15

We have built, operated, and characterized a compact ion source for low-energy bunches of singly charged atomic ions in a vacuum beam line. It is based on atomic evaporation from an electrically heated oven and ionization by electron impact from a heated filament inside a grid-based ionization volume. An adjacent electrode arrangement is used for ion extraction and focusing by applying positive high-voltage pulses to the grid. The method is particularly suited for experimental environments which require low electromagnetic noise. It has proven simple yet reliable and has been used to produce μs-bunches of up to 10{sup 6} Mg{sup +}more » ions at a repetition rate of 1 Hz. We present the concept, setup and characterizing measurements. The instrument has been operated in the framework of the SpecTrap experiment at the HITRAP facility at GSI/FAIR to provide Mg{sup +} ions for sympathetic cooling of highly charged ions by laser-cooled {sup 24}Mg{sup +}.« less

Charge-state distribution of Li ions from the β decay of laser-trapped He 6 atoms

DOE PAGES

Hong, R.; Leredde, A.; Bagdasarova, Y.; ...

2017-11-13

The accurate determination of atomic final states following nuclear β decay plays an important role in several experiments. In particular, the charge state distributions of ions following nuclear β decay are important for determinations of the β-ν angular correlation with improved precision. Also, beyond the hydrogenic cases, the decay of neutral 6He presents the simplest case. Our measurement aims at providing benchmarks to test theoretical calculations. The kinematics of Li n+ ions produced following the β decay of 6He within an electric field were measured using 6He atoms in the metastable (1s2s, 3S 1) and (1s2p, 3P 2) states confinedmore » by a magneto-optical trap. The electron shakeoff probabilities were deduced, including their dependence on ion energy. Finally, we find significant discrepancies on the fractions of Li ions in the different charge states with respect to a recent calculation.« less

Direct numerical simulation of leaky dielectrics with application to electrohydrodynamic atomization

NASA Astrophysics Data System (ADS)

Owkes, Mark; Desjardins, Olivier

2013-11-01

Electrohydrodynamics (EHD) have the potential to greatly enhance liquid break-up, as demonstrated in numerical simulations by Van Poppel et al. (JCP (229) 2010). In liquid-gas EHD flows, the ratio of charge mobility to charge convection timescales can be used to determine whether the charge can be assumed to exist in the bulk of the liquid or at the surface only. However, for EHD-aided fuel injection applications, these timescales are of similar magnitude and charge mobility within the fluid might need to be accounted for explicitly. In this work, a computational approach for simulating two-phase EHD flows including the charge transport equation is presented. Under certain assumptions compatible with a leaky dielectric model, charge transport simplifies to a scalar transport equation that is only defined in the liquid phase, where electric charges are present. To ensure consistency with interfacial transport, the charge equation is solved using a semi-Lagrangian geometric transport approach, similar to the method proposed by Le Chenadec and Pitsch (JCP (233) 2013). This methodology is then applied to EHD atomization of a liquid kerosene jet, and compared to results produced under the assumption of a bulk volumetric charge.

Close encounters with DNA

PubMed Central

Maffeo, C.; Yoo, J.; Comer, J.; Wells, D. B.; Luan, B.; Aksimentiev, A.

2014-01-01

Over the past ten years, the all-atom molecular dynamics method has grown in the scale of both systems and processes amenable to it and in its ability to make quantitative predictions about the behavior of experimental systems. The field of computational DNA research is no exception, witnessing a dramatic increase in the size of systems simulated with atomic resolution, the duration of individual simulations and the realism of the simulation outcomes. In this topical review, we describe the hallmark physical properties of DNA from the perspective of all-atom simulations. We demonstrate the amazing ability of such simulations to reveal the microscopic physical origins of experimentally observed phenomena and we review the frustrating limitations associated with imperfections of present atomic force fields and inadequate sampling. The review is focused on the following four physical properties of DNA: effective electric charge, response to an external mechanical force, interaction with other DNA molecules and behavior in an external electric field. PMID:25238560

Close encounters with DNA.

PubMed

Maffeo, C; Yoo, J; Comer, J; Wells, D B; Luan, B; Aksimentiev, A

2014-10-15

Over the past ten years, the all-atom molecular dynamics method has grown in the scale of both systems and processes amenable to it and in its ability to make quantitative predictions about the behavior of experimental systems. The field of computational DNA research is no exception, witnessing a dramatic increase in the size of systems simulated with atomic resolution, the duration of individual simulations and the realism of the simulation outcomes. In this topical review, we describe the hallmark physical properties of DNA from the perspective of all-atom simulations. We demonstrate the amazing ability of such simulations to reveal the microscopic physical origins of experimentally observed phenomena. We also discuss the frustrating limitations associated with imperfections of present atomic force fields and inadequate sampling. The review is focused on the following four physical properties of DNA: effective electric charge, response to an external mechanical force, interaction with other DNA molecules and behavior in an external electric field.

Charging and geometric effects on conduction through Anthracene molecular junctions

NASA Astrophysics Data System (ADS)

Kaur, Rupan Preet; Sawhney, Ravinder Singh; Engles, Derick

We studied the geometric effects on the charge transfer through the anthracenedithiol (ADT) molecular junction using density functional theory combined with the non-equilibrium Green’s function approach. Two major geometric aspects, bond length and bond angle, were moderated to optimize the electrical conduction. From the results established in this paper, we found that the electrical conduction can be tuned from 0.2 G0 to 0.9 G0 by varying the Au-S bond length, whereas the moderation of bonding angle assayed a minor change from 0.37 G0 to 0.47 G0. We attributed this escalating zero bias conductance to the increasing charge on the terminal sulfur atom of the ADT molecule, which increased the energy of the HOMO orbital towards Fermi level and exhibited a semi-metallic behaviour. Therefore, geometry plays a critical role in deciding the charge transport through the metal/molecule interface.

DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

NASA Astrophysics Data System (ADS)

Bagli, Enrico; Guidi, Vincenzo

2013-08-01

A toolkit for the simulation of coherent interactions between high-energy charged particles and complex crystal structures, called DYNECHARM++ has been developed. The code has been written in C++ language taking advantage of this object-oriented programing method. The code is capable to evaluating the electrical characteristics of complex atomic structures and to simulate and track the particle trajectory within them. Calculation method of electrical characteristics based on their expansion in Fourier series has been adopted. Two different approaches to simulate the interaction have been adopted, relying on the full integration of particle trajectories under the continuum potential approximation and on the definition of cross-sections of coherent processes. Finally, the code has proved to reproduce experimental results and to simulate interaction of charged particles with complex structures.

Generation and acceleration of neutral atoms in intense laser plasma experiments

NASA Astrophysics Data System (ADS)

Tata, Sheroy; Mondal, Angana; Sarkar, Shobhik; Ved, Yash; Lad, Amit D.; Pasley, John; Colgan, James; Krishnamurthy, M.

2017-10-01

The interaction of a high intensity (>=1018 W/cm2), high contrast (>=109), ultra-short (30fs) laser with solid targets generates a highly dense hot plasma. The quasi-static electric fields in such plasmas are well known for ion acceleration via the target normal sheath acceleration process. Under such conditions charge reduction to generate fast neutral atoms is almost inhibited. Improvised Thomson parabola spectrometry with improved signal to noise ratio has enabled us to measure the signals of fast neutral atoms and negative ions having energies in excess of tens of keV. A study on the neutralization of accelerated protons in plasma shows that the neutral atom to all particle ratio rises sharply from a few percent at the highest detectable energy to 50 % at 15 keV. Using usual charge transfer reactions the generation of neutral atoms can not be explained, thus we conjecture that the neutralization of the accelerated ions is not from the hot dense region of the plasma but neutral atom formation takes place by co-propagating ions with low energy electrons enhancing the effective neutral ratio.

Relativistic calculations of atomic properties

NASA Astrophysics Data System (ADS)

Kaur, Jasmeet; Sahoo, B. K.; Arora, Bindiya

2017-04-01

Singly charged ions are engaging candidates in many areas of Physics. They are especially important in astrophysics for evaluating the radiative properties of stellar objects, in optical frequency standards and for fundamental physics studies such as searches for permanent electric dipole moments and atomic parity violation. Interpretation of these experiments often requires a knowledge of their transition wavelengths and electric dipole amplitudes. In this work, we discuss the calculation of various properties of alkaline earth ions. The relativistic all-order SD method in which all single and double excitations of the Dirac-Fock wave function are included, is used to calculate these atomic properties. We use this method for evaluation of electric dipole matrix elements of alkaline earth ions. Combination of these matrix elements with experimental energies allow to obtain the polarizabilities of ground and excited states of ions. We discuss the applications of estimated polarizabiities as a function of imaginary frequencies in the calculations of long-range atom-ion interactions. We have also located the magic wavelengths for nS1 / 2 - nD3 / 2 , 5 / 2 transitions of alkaline earth ions. These calculated properties will be highly valuable to atomic and astrophysics community. UGC-BSR Grant No. F.7-273/2009/BSR.

Review on charge transfer and chemical activity of TiO2: Mechanism and applications

NASA Astrophysics Data System (ADS)

Cai, Yongqing; Feng, Yuan Ping

2016-12-01

Charge separation and transfer at the interface between two materials play a significant role in various atomic-scale processes and energy conversion systems. In this review, we present the mechanism and outcome of charge transfer in TiO2, which is extensively explored for photocatalytic applications in the field of environmental science. We list several experimental and computational methods to estimate the amount of charge transfer. The effects of the work function, defects and doping, and employment of external electric field on modulating the charge transfer are presented. The interplay between the band bending and carrier transport across the surface and interface consisting of TiO2 is discussed. We show that the charge transfer can also strongly affect the behavior of deposited nanoparticles on TiO2 through built-in electric field that it creates. This review encompasses several advances of composite materials where TiO2 is combined with two-dimensional materials like graphene, MoS2, phosphorene, etc. The charge transport in the TiO2-organohalide perovskite with respect to the electron-hole separation at the interface is also discussed.

Fast computation of high energy elastic collision scattering angle for electric propulsion plume simulation

NASA Astrophysics Data System (ADS)

Araki, Samuel J.

2016-11-01

In the plumes of Hall thrusters and ion thrusters, high energy ions experience elastic collisions with slow neutral atoms. These collisions involve a process of momentum exchange, altering the initial velocity vectors of the collision pair. In addition to the momentum exchange process, ions and atoms can exchange electrons, resulting in slow charge-exchange ions and fast atoms. In these simulations, it is particularly important to accurately perform computations of ion-atom elastic collisions in determining the plume current profile and assessing the integration of spacecraft components. The existing models are currently capable of accurate calculation but are not fast enough such that the calculation can be a bottleneck of plume simulations. This study investigates methods to accelerate an ion-atom elastic collision calculation that includes both momentum- and charge-exchange processes. The scattering angles are pre-computed through a classical approach with ab initio spin-orbit free potential and are stored in a two-dimensional array as functions of impact parameter and energy. When performing a collision calculation for an ion-atom pair, the scattering angle is computed by a table lookup and multiple linear interpolations, given the relative energy and randomly determined impact parameter. In order to further accelerate the calculations, the number of collision calculations is reduced by properly defining two cut-off cross-sections for the elastic scattering. In the MCC method, the target atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play a significant role in typical electric propulsion plume simulations such that the sampling process is unnecessary. With these implementations, the computational run-time to perform a collision calculation is reduced significantly compared to previous methods, while retaining the accuracy of the high fidelity models.

Multiphoton ionization of many-electron atoms and highly-charged ions in intense laser fields: a relativistic time-dependent density functional theory approach

NASA Astrophysics Data System (ADS)

Tumakov, Dmitry A.; Telnov, Dmitry A.; Maltsev, Ilia A.; Plunien, Günter; Shabaev, Vladimir M.

2017-10-01

We develop an efficient numerical implementation of the relativistic time-dependent density functional theory (RTDDFT) to study multielectron highly-charged ions subject to intense linearly-polarized laser fields. The interaction with the electromagnetic field is described within the electric dipole approximation. The resulting time-dependent relativistic Kohn-Sham (RKS) equations possess an axial symmetry and are solved accurately and efficiently with the help of the time-dependent generalized pseudospectral method. As a case study, we calculate multiphoton ionization probabilities of the neutral argon atom and argon-like xenon ion. Relativistic effects are assessed by comparison of our present results with existing non-relativistic data.

Selected highly charged ions as prospective candidates for optical clocks with quality factors larger than 1015

NASA Astrophysics Data System (ADS)

Yu, Yan-mei; Sahoo, B. K.

2018-04-01

The Ni12 +, Cu13 +, Pd12 +, and Ag13 + highly charged ions (HCIs) are proposed for making very accurate optical clocks with the fractional uncertainties below 10-19 level. These HCIs have simple atomic energy levels, clock transitions with quality factors larger than 1015, and optical magnetic-dipole (M 1 ) transitions that can be used for laser cooling and detecting quantum jumps on the clock transitions by the shelving method. To demonstrate the projected fractional uncertainties, we estimate orders of magnitude of the Zeeman, Stark, blackbody radiation, and electric quadrupole shifts of the clock transitions by performing calculations of the relevant atomic properties in the above HCIs.

Analytical Debye-Huckel model for electrostatic potentials around dissolved DNA.

PubMed

Wagner, K; Keyes, E; Kephart, T W; Edwards, G

1997-07-01

We present an analytical, Green-function-based model for the electric potential of DNA in solution, treating the surrounding solvent with the Debye-Huckel approximation. The partial charge of each atom is accounted for by modeling DNA as linear distributions of atoms on concentric cylindrical surfaces. The condensed ions of the solvent are treated with the Debye-Huckel approximation. The resultant leading term of the potential is that of a continuous shielded line charge, and the higher order terms account for the helical structure. Within several angstroms of the surface there is sufficient information in the electric potential to distinguish features and symmetries of DNA. Plots of the potential and equipotential surfaces, dominated by the phosphate charges, reflect the structural differences between the A, B, and Z conformations and, to a smaller extent, the difference between base sequences. As the distances from the helices increase, the magnitudes of the potentials decrease. However, the bases and sugars account for a larger fraction of the double helix potential with increasing distance. We have found that when the solvent is treated with the Debye-Huckel approximation, the potential decays more rapidly in every direction from the surface than it did in the concentric dielectric cylinder approximation.

Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.

PubMed

Yuan, Jianmin

2002-10-01

An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.

The ab initio Calculation of Electric Field Gradient at the Site of P Impurity in α-Al3O2

NASA Astrophysics Data System (ADS)

Zhang, Qiao-Li; Yuan, Da-Qing; Zhang, Huan-Qiao; Fan, Ping; Zuo, Yi; Zheng, Yong-Nan; Masuta, K.; Fukuda, M.; Mihara, M.; Minamisono, T.; Kitagawa, A.; Zhu, Sheng-Yun

2012-09-01

An ab initio calculation of the electric-field gradient (EFG) at the site of a phosphorous impurity substituting an Al atom in α-Al2O3 is carried out using the WIEN2k code with the full-potential linearized augmented plane wave plus local orbital method (LAPW+lo) in the frame of density functional theory. The atomic lattice relaxations caused by the implanted impurities were calculated for two different charged states to well describe the electronic structure of the doped system. The EFG at the site of the phosphorous impurity in the charged supercell calculated with the exchange-correlation potential of the Wu-Cohen generalized gradient approximation (WC-GGA) is 0.573 × 1021 V/m2. Then, the nuclear quadrupole moment of the I = 3 state in 28P is deduced to be 137 mb from the quadrupole interaction frequency of 190 kHz measured recently by the β-NQR method.

Electric-field control of conductance in metal quantum point contacts by electric-double-layer gating

NASA Astrophysics Data System (ADS)

Shibata, K.; Yoshida, K.; Daiguji, K.; Sato, H.; , T., Ii; Hirakawa, K.

2017-10-01

An electric-field control of quantized conductance in metal (gold) quantum point contacts (QPCs) is demonstrated by adopting a liquid-gated electric-double-layer (EDL) transistor geometry. Atomic-scale gold QPCs were fabricated by applying the feedback-controlled electrical break junction method to the gold nanojunction. The electric conductance in gold QPCs shows quantized conductance plateaus and step-wise increase/decrease by the conductance quantum, G0 = 2e2/h, as EDL-gate voltage is swept, demonstrating a modulation of the conductance of gold QPCs by EDL gating. The electric-field control of conductance in metal QPCs may open a way for their application to local charge sensing at room temperature.

Laser-Assisted Field Evaporation and Three-Dimensional Atom-by-Atom Mapping of Diamond Isotopic Homojunctions.

PubMed

Mukherjee, Samik; Watanabe, Hideyuki; Isheim, Dieter; Seidman, David N; Moutanabbir, Oussama

2016-02-10

It addition to its high evaporation field, diamond is also known for its limited photoabsorption, strong covalent bonding, and wide bandgap. These characteristics have been thought for long to also complicate the field evaporation of diamond and make its control hardly achievable on the atomistic-level. Herein, we demonstrate that the unique behavior of nanoscale diamond and its interaction with pulsed laser lead to a controlled field evaporation thus enabling three-dimensional atom-by-atom mapping of diamond (12)C/(13)C homojunctions. We also show that one key element in this process is to operate the pulsed laser at high energy without letting the dc bias increase out of bounds for diamond nanotip to withstand. Herein, the role of the dc bias in evaporation of diamond is essentially to generate free charge carriers within the nanotip via impact ionization. The mobile free charges screen the internal electric field, eventually creating a hole rich surface where the pulsed laser is effectively absorbed leading to an increase in the nanotip surface temperature. The effect of this temperature on the uncertainty in the time-of-flight of an ion, the diffusion of atoms on the surface of the nanotip, is also discussed. In addition to paving the way toward a precise manipulation of isotopes in diamond-based nanoscale and quantum structures, this result also elucidates some of the basic properties of dielectric nanostructures under high electric field.

Inducing and manipulating magnetization in 2D zinc–oxide by strain and external voltage

NASA Astrophysics Data System (ADS)

Taivansaikhan, P.; Tsevelmaa, T.; Rhim, S. H.; Hong, S. C.; Odkhuu, D.

2018-04-01

Two-dimensional (2D) structures that exhibit intriguing magnetic phenomena such as perpendicular magnetic anisotropy and its switchable feature are of great interests in spintronics research. Herein, the density functional theory studies reveal the critical impacts of strain and external gating on vacancy-induced magnetism and its spin direction in a graphene-like single layer of zinc oxide (ZnO). In contrast to the pristine and defective ZnO with an O-vacancy, the presence of a Zn-vacancy induces significant magnetic moments to its first neighboring O and Zn atoms due to the charge deficit. We further predict that the direction of magnetization easy axis reverses from an in-plane to perpendicular orientation under a practically achievable biaxial compressive strain of only ~1–2% or applying an electric field by means of the charge density modulation. This magnetization reversal is mainly driven by the strain- and electric-field-induced changes in the spin–orbit coupled d states of the first-neighbor Zn atom to a Zn-vacancy. These findings open interesting prospects for exploiting strain and electric field engineering to manipulate magnetism and magnetization orientation of 2D materials.

Defect-Induced Luminescence Quenching vs. Charge Carrier Generation of Phosphorus Incorporated in Silicon Nanocrystals as Function of Size.

PubMed

Hiller, Daniel; López-Vidrier, Julian; Gutsch, Sebastian; Zacharias, Margit; Nomoto, Keita; König, Dirk

2017-04-13

Phosphorus doping of silicon nanostructures is a non-trivial task due to problems with confinement, self-purification and statistics of small numbers. Although P-atoms incorporated in Si nanostructures influence their optical and electrical properties, the existence of free majority carriers, as required to control electronic properties, is controversial. Here, we correlate structural, optical and electrical results of size-controlled, P-incorporating Si nanocrystals with simulation data to address the role of interstitial and substitutional P-atoms. Whereas atom probe tomography proves that P-incorporation scales with nanocrystal size, luminescence spectra indicate that even nanocrystals with several P-atoms still emit light. Current-voltage measurements demonstrate that majority carriers must be generated by field emission to overcome the P-ionization energies of 110-260 meV. In absence of electrical fields at room temperature, no significant free carrier densities are present, which disproves the concept of luminescence quenching via Auger recombination. Instead, we propose non-radiative recombination via interstitial-P induced states as quenching mechanism. Since only substitutional-P provides occupied states near the Si conduction band, we use the electrically measured carrier density to derive formation energies of ~400 meV for P-atoms on Si nanocrystal lattice sites. Based on these results we conclude that ultrasmall Si nanovolumes cannot be efficiently P-doped.

Origin of high thermoelectric performance of FeNb1−xZr/HfxSb1−ySny alloys: A first-principles study

PubMed Central

Zhang, Xiwen; Wang, Yuanxu; Yan, Yuli; Wang, Chao; Zhang, Guangbiao; Cheng, Zhenxiang; Ren, Fengzhu; Deng, Hao; Zhang, Jihua

2016-01-01

The previous experimental work showed that Hf- or Zr-doping has remarkably improved the thermoelectric performance of FeNbSb. Here, the first-principles method was used to explore the possible reason for such phenomenon. The substitution of X (Zr/Hf) atoms at Nb sites increases effective hole-pockets, total density of states near the Fermi level (EF), and hole mobility to largely enhance electrical conductivity. It is mainly due to the shifting the EF to lower energy and the nearest Fe atoms around X atoms supplying more d-states to hybrid with X d-states at the vicinity of the EF. Moreover, we find that the X atoms indirectly affect the charge distribution around Nb atoms via their nearest Fe atoms, resulting in the reduced energy difference in the valence band edge, contributing to enhanced Seebeck coefficients. In addition, the further Bader charge analysis shows that the reason of more holes by Hf-doping than Zr in the experiment is most likely derived from Hf atoms losing less electrons and the stronger hybridization between Hf atoms and their nearest Fe atoms. Furthermore, we predict that Hf/Sn co-doping may be an effective strategy to further optimize the thermoelectric performance of half-Heusler (HH) compounds. PMID:27604826

Charge injection and transport in a single organic monolayer island

NASA Astrophysics Data System (ADS)

Vuillaume, Dominique

2005-03-01

We report how electrons and holes, that are locally injected in a single organic monolayer island (where organic monolayers are made from sublimated oligomers (pentacene and other oligoacenes), or made from chemisorption in solution (self-assembled monolayers) of pi-conjugated moieties), stay localized or are able to delocalize over the island as a function of the molecular conformation (order vs. disorder) of this island. Charge carriers were locally injected by the apex of an atomic force microscope tip, and the resulting two-dimensional distribution and concentration of injected charges were measured by electrical force microscopy (EFM) experiments. We show that in crystalline monolayer islands, both electrons and holes can be equally injected, at a similar charge concentration for symmetric injection bias conditions, and that both charge carriers are delocalized over the whole island. On the contrary, charges injected into a more disordered monolayer stay localized at their injection point. These different results are discussed in relation with the electrical performances of molecular devices made from these monolayers (OFET, SAMFET). These results provide insight into the electronic properties, at the nanometer scale, of these molecular devices.

Influence of interstitial V on structure and properties of ferecrystalline ([SnSe]{sub 1.15}){sub 1}(V{sub 1+x}Se{sub 2})n for n=1, 2, 3, 4, 5, and 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Falmbigl, M.; Putzky, D.; Ditto, J.

2015-11-15

A series of ferecrystalline compounds ([SnSe]{sub 1.15}){sub 1}(V{sub 1+x}Se{sub 2}){sub n} with n=1–6 and a thin film V{sub 1+x}Se{sub 2} were synthesized utilizing the modulated elemental reactant technique. The effect of interstitial V-atoms ranging from 0.13≤x≤0.42 in different compounds on structure and electrical properties of these intergrowth compounds is reported. The presence of the interstitial V-atoms for n>1 was confirmed by Rietveld refinements as well as HAADF-STEM cross sections. The off-stoichiometry in the thin film V{sub 1.13}Se{sub 2} causes a suppression of the charge density wave, similar to the effect of non-stoichiometry observed for the bulk compound. The charge densitymore » wave of ([SnSe]{sub 1.15}){sub 1}(V{sub 1+x}Se{sub 2}){sub 1,} however, is not affected by the non-stoichiometry due to its incorporation as volume inclusions or due to the quasi 2-dimensionality of the isolated VSe{sub 2} layer. In the compounds ([SnSe]{sub 1.15}){sub 1}(V{sub 1+x}Se{sub 2}){sub n} with n=2–6, the temperature dependence of the electrical resistivity approaches bulk-like behavior. - Highlights: • Ferecrystalline thin film compounds with interstitial V-atoms were synthesized. • Interstitial atoms cause an expansion of the superlattice. • The charge density wave transition in the V{sub 1.13}VSe{sub 2} film is strongly suppressed. • Interstitial V has a minor influence on the CDW transition of the ferecrystals.« less

The study of the plasmon modes of square atomic clusters based on the eigen-oscillation equation of charge under the free-electron gas model

NASA Astrophysics Data System (ADS)

Xue, Hong-Jie; Wu, Reng-Lai; Hu, Cheng-Xi; Zhang, Ming

2018-04-01

In atomic clusters, plasmon modes are generally gained by the resonant responses for external fields. However, these resonant methods still carry some defects: some plasmon modes may not have been found as that may not have been excited by the external fields. Recently, by employing the extended Hubbard model to describe electron systems of atomic clusters, we have presented the eigen-oscillation equation of charge to study plasmon modes. In this work, based on the free-electron gas model, we further explore the eigen-equation method. Under different external electric fields, some of the plasmon mode spectrums with obvious differences are found, which display the defects of the resonant methods. All the plasmon modes obtained by the resonant methods are predicted by the eigen-equation method. This effectively shows that the eigen-equation method is feasible and reliable in the process of finding plasmon. In addition, various kinds of plasmons are displayed by charge distributions, and the evolution features of plasmon with system parameters are gained by the energy absorption spectrum.

Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.

PubMed

Mannfors, Berit; Palmo, Kim; Krimm, Samuel

2008-12-11

Our ab initio transformed spectroscopically determined force field (SDFF) methodology emphasizes, in addition to accurate structure and energy performance, comparable prediction of vibrational properties in order to improve reproduction of interaction forces. It is now applied to the determination of a molecular mechanics (MM) force field for the water monomer and dimer as an initial step in developing a more physically based treatment of the hydrogen bonding that not only underlies condensed-phase water but also must be important in molecular-level protein-water interactions. Essential electrical components of the SDFF for monomer water are found to be the following: an off-plane charge distribution, this distribution consisting of four off-atom charge sites in traditional lone pair (LP) but also in inverted lone pair (ILP) positions; allowance for a diffuse size to these off-atom sites; and the incorporation of charge fluxes (i.e., the change in charge with change in internal coordinate). Parametrization of such an LP/ILP model together with the SDFF analytically transformed valence force field results in essentially exact agreement with ab initio (in this case MP2/6-31++G(d,p)) structure, electrical, and vibrational properties. Although we demonstrate that the properties of this monomer electrical model together with its van der Waals and polarization interactions are transferable to the dimer, this is not sufficient in reproducing comparable dimer properties, most notably the huge increase in infrared intensity of a donor OH stretch mode. This deficiency, which can be eliminated by a large dipole-derivative-determined change in the effective charge flux of the donor hydrogen-bonded OH bond, is not accounted for by the charge flux change in this bond due to the induction effects of the acceptor electric field alone, and can only be fully removed by an added bond flux associated with the extent of overlap of the wave functions of the two molecules. We show that this overlap charge flux (OCF) emulates an actual O-H...LP-O intermolecular dipole flux, reflecting the unitary nature of the hydrogen-bonded system in the context of MM-separable molecules. The effectiveness of incorporating the OCF noncanonical character demonstrates that a distinctively QM-unique property can be substantively represented in MM energy functions.

iss053e023915

NASA Image and Video Library

2017-09-15

While orbiting 216 nautical miles (400 km) above earth, astronauts and cosmonauts had this view of aurora borealis above Canada. Auroras are a weather phenomenon caused by electrically-charged electrons and protons colliding with neutral atoms in the upper atmosphere. From space, the aurora show appears to blanket Earth with dancing lights.

Developing a Repertoire of Activities for Teaching Physical Science.

ERIC Educational Resources Information Center

Cain, Peggy W.

This activity manual is divided into 15 units which focus on: the nature of science; metric measurements; properties of matter; energy; atomic structure; chemical reactions; acids, bases, and salts; temperature and heat; readioactivity; mechanics; wave motion, sound, and light; static charges and current electricity magnetism and electromagnetism;…

Impact of magnetite nanoparticle incorporation on optical and electrical properties of nanocomposite LbL assemblies.

PubMed

Yashchenok, Alexey M; Gorin, Dmitry A; Badylevich, Mikhail; Serdobintsev, Alexey A; Bedard, Matthieu; Fedorenko, Yanina G; Khomutov, Gennady B; Grigoriev, Dmitri O; Möhwald, Helmuth

2010-09-21

Optical and electrical properties of polyelectrolyte/iron oxide nanocomposite planar films on silicon substrates were investigated for different amount of iron oxide nanoparticles incorporated in the films. The nanocomposite assemblies prepared by the layer-by-layer assembly technique were characterized by ellipsometry, atomic force microscopy, and secondary ion mass-spectrometry. Absorption spectra of the films reveal a shift of the optical absorption edge to higher energy when the number of deposited layers decreases. Capacitance-voltage and current-voltage measurements were applied to study the electrical properties of metal-oxide-semiconductor structures prepared by thermal evaporation of gold electrodes on nanocomposite films. The capacitance-voltage measurements show that the dielectric constant of the film increases with the number of deposited layers and the fixed charge and the trapped charge densities have a negative sign.

Ultrafast terahertz control of extreme tunnel currents through single atoms on a silicon surface

NASA Astrophysics Data System (ADS)

Jelic, Vedran; Iwaszczuk, Krzysztof; Nguyen, Peter H.; Rathje, Christopher; Hornig, Graham J.; Sharum, Haille M.; Hoffman, James R.; Freeman, Mark R.; Hegmann, Frank A.

2017-06-01

Ultrafast control of current on the atomic scale is essential for future innovations in nanoelectronics. Extremely localized transient electric fields on the nanoscale can be achieved by coupling picosecond duration terahertz pulses to metallic nanostructures. Here, we demonstrate terahertz scanning tunnelling microscopy (THz-STM) in ultrahigh vacuum as a new platform for exploring ultrafast non-equilibrium tunnelling dynamics with atomic precision. Extreme terahertz-pulse-driven tunnel currents up to 107 times larger than steady-state currents in conventional STM are used to image individual atoms on a silicon surface with 0.3 nm spatial resolution. At terahertz frequencies, the metallic-like Si(111)-(7 × 7) surface is unable to screen the electric field from the bulk, resulting in a terahertz tunnel conductance that is fundamentally different than that of the steady state. Ultrafast terahertz-induced band bending and non-equilibrium charging of surface states opens new conduction pathways to the bulk, enabling extreme transient tunnel currents to flow between the tip and sample.

Eliminating Overerase Behavior by Designing Energy Band in High-Speed Charge-Trap Memory Based on WSe2.

PubMed

Liu, Chunsen; Yan, Xiao; Wang, Jianlu; Ding, Shijin; Zhou, Peng; Zhang, David Wei

2017-05-01

Atomic crystal charge trap memory, as a new concept of nonvolatile memory, possesses an atomic level flatness interface, which makes them promising candidates for replacing conventional FLASH memory in the future. Here, a 2D material WSe 2 and a 3D Al 2 O 3 /HfO 2 /Al 2 O 3 charge-trap stack are combined to form a charge-trap memory device with a separation of control gate and memory stack. In this device, the charges are erased/written by built-in electric field, which significantly enhances the write speed to 1 µs. More importantly, owing to the elaborate design of the energy band structure, the memory only captures electrons with a large electron memory window over 20 V and trap selectivity about 13, both of them are the state-of-the-art values ever reported in FLASH memory based on 2D materials. Therefore, it is demonstrated that high-performance charge trap memory based on WSe 2 without the fatal overerase issue in conventional FLASH memory can be realized to practical application. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vacuum phonon tunneling.

PubMed

Altfeder, Igor; Voevodin, Andrey A; Roy, Ajit K

2010-10-15

Field-induced phonon tunneling, a previously unknown mechanism of interfacial thermal transport, has been revealed by ultrahigh vacuum inelastic scanning tunneling microscopy (STM). Using thermally broadened Fermi-Dirac distribution in the STM tip as in situ atomic-scale thermometer we found that thermal vibrations of the last tip atom are effectively transmitted to sample surface despite few angstroms wide vacuum gap. We show that phonon tunneling is driven by interfacial electric field and thermally vibrating image charges, and its rate is enhanced by surface electron-phonon interaction.

Evaluation of the constant potential method in simulating electric double-layer capacitors

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Yang, Yang; Olmsted, David L.; Asta, Mark; Laird, Brian B.

2014-11-01

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations in the electrolyte solution. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO4-acetonitrile/graphite EDLC. At low potential difference (ΔΨ ⩽ 2 V), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher ΔΨ. At ΔΨ ⩾ 4 V, the CPM ion density profiles show significant enhancement (over FCM) of "inner-sphere adsorbed" Li+ ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li+ ions to the electrode surface.

An experimental limit on the charge of antihydrogen

PubMed Central

Amole, C.; Ashkezari, M. D.; Baquero-Ruiz, M.; Bertsche, W.; Butler, E.; Capra, A.; Cesar, C. L.; Charlton, M.; Eriksson, S.; Fajans, J.; Friesen, T.; Fujiwara, M. C.; Gill, D. R.; Gutierrez, A.; Hangst, J. S.; Hardy, W. N.; Hayden, M. E.; Isaac, C. A.; Jonsell, S.; Kurchaninov, L.; Little, A.; Madsen, N.; McKenna, J. T. K.; Menary, S.; Napoli, S. C.; Nolan, P.; Olchanski, K.; Olin, A.; Povilus, A.; Pusa, P.; Rasmussen, C.Ø.; Robicheaux, F.; Sarid, E.; Silveira, D. M.; So, C.; Tharp, T. D.; Thompson, R. I.; van der Werf, D. P.; Vendeiro, Z.; Wurtele, J. S.; Zhmoginov, A. I.; Charman, A. E.

2014-01-01

The properties of antihydrogen are expected to be identical to those of hydrogen, and any differences would constitute a profound challenge to the fundamental theories of physics. The most commonly discussed antiatom-based tests of these theories are searches for antihydrogen-hydrogen spectral differences (tests of CPT (charge-parity-time) invariance) or gravitational differences (tests of the weak equivalence principle). Here we, the ALPHA Collaboration, report a different and somewhat unusual test of CPT and of quantum anomaly cancellation. A retrospective analysis of the influence of electric fields on antihydrogen atoms released from the ALPHA trap finds a mean axial deflection of 4.1±3.4 mm for an average axial electric field of 0.51 V mm−1. Combined with extensive numerical modelling, this measurement leads to a bound on the charge Qe of antihydrogen of Q=(−1.3±1.1±0.4) × 10−8. Here, e is the unit charge, and the errors are from statistics and systematic effects. PMID:24892800

Charge injection in thin dielectric layers by atomic force microscopy: influence of geometry and material work function of the AFM tip on the injection process

NASA Astrophysics Data System (ADS)

Villeneuve-Faure, C.; Makasheva, K.; Boudou, L.; Teyssedre, G.

2016-06-01

Charge injection and retention in thin dielectric layers remain critical issues for the reliability of many electronic devices because of their association with a large number of failure mechanisms. To overcome this drawback, a deep understanding of the mechanisms leading to charge injection close to the injection area is needed. Even though the charge injection is extensively studied and reported in the literature to characterize the charge storage capability of dielectric materials, questions about charge injection mechanisms when using atomic force microscopy (AFM) remain open. In this paper, a thorough study of charge injection by using AFM in thin plasma-processed amorphous silicon oxynitride layers with properties close to that of thermal silica layers is presented. The study considers the impact of applied voltage polarity, work function of the AFM tip coating and tip curvature radius. A simple theoretical model was developed and used to analyze the obtained experimental results. The electric field distribution is computed as a function of tip geometry. The obtained experimental results highlight that after injection in the dielectric layer the charge lateral spreading is mainly controlled by the radial electric field component independently of the carrier polarity. The injected charge density is influenced by the nature of electrode metal coating (work function) and its geometry (tip curvature radius). The electron injection is mainly ruled by the Schottky injection barrier through the field electron emission mechanism enhanced by thermionic electron emission. The hole injection mechanism seems to differ from the electron one depending on the work function of the metal coating. Based on the performed analysis, it is suggested that for hole injection by AFM, pinning of the metal Fermi level with the metal-induced gap states in the studied silicon oxynitride layers starts playing a role in the injection mechanisms.

Measurement of atomic electric fields and charge densities from average momentum transfers using scanning transmission electron microscopy.

PubMed

Müller-Caspary, Knut; Krause, Florian F; Grieb, Tim; Löffler, Stefan; Schowalter, Marco; Béché, Armand; Galioit, Vincent; Marquardt, Dennis; Zweck, Josef; Schattschneider, Peter; Verbeeck, Johan; Rosenauer, Andreas

2017-07-01

This study sheds light on the prerequisites, possibilities, limitations and interpretation of high-resolution differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM). We draw particular attention to the well-established DPC technique based on segmented annular detectors and its relation to recent developments based on pixelated detectors. These employ the expectation value of the momentum transfer as a reliable measure of the angular deflection of the STEM beam induced by an electric field in the specimen. The influence of scattering and propagation of electrons within the specimen is initially discussed separately and then treated in terms of a two-state channeling theory. A detailed simulation study of GaN is presented as a function of specimen thickness and bonding. It is found that bonding effects are rather detectable implicitly, e.g., by characteristics of the momentum flux in areas between the atoms than by directly mapping electric fields and charge densities. For strontium titanate, experimental charge densities are compared with simulations and discussed with respect to experimental artifacts such as scan noise. Finally, we consider practical issues such as figures of merit for spatial and momentum resolution, minimum electron dose, and the mapping of larger-scale, built-in electric fields by virtue of data averaged over a crystal unit cell. We find that the latter is possible for crystals with an inversion center. Concerning the optimal detector design, this study indicates that a sampling of 5mrad per pixel is sufficient in typical applications, corresponding to approximately 10×10 available pixels. Copyright © 2016 Elsevier B.V. All rights reserved.

Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy

NASA Astrophysics Data System (ADS)

Fatayer, Shadi; Schuler, Bruno; Steurer, Wolfram; Scivetti, Ivan; Repp, Jascha; Gross, Leo; Persson, Mats; Meyer, Gerhard

2018-05-01

Intermolecular single-electron transfer on electrically insulating films is a key process in molecular electronics1-4 and an important example of a redox reaction5,6. Electron-transfer rates in molecular systems depend on a few fundamental parameters, such as interadsorbate distance, temperature and, in particular, the Marcus reorganization energy7. This crucial parameter is the energy gain that results from the distortion of the equilibrium nuclear geometry in the molecule and its environment on charging8,9. The substrate, especially ionic films10, can have an important influence on the reorganization energy11,12. Reorganization energies are measured in electrochemistry13 as well as with optical14,15 and photoemission spectroscopies16,17, but not at the single-molecule limit and nor on insulating surfaces. Atomic force microscopy (AFM), with single-charge sensitivity18-22, atomic-scale spatial resolution20 and operable on insulating films, overcomes these challenges. Here, we investigate redox reactions of single naphthalocyanine (NPc) molecules on multilayered NaCl films. Employing the atomic force microscope as an ultralow current meter allows us to measure the differential conductance related to transitions between two charge states in both directions. Thereby, the reorganization energy of NPc on NaCl is determined as (0.8 ± 0.2) eV, and density functional theory (DFT) calculations provide the atomistic picture of the nuclear relaxations on charging. Our approach presents a route to perform tunnelling spectroscopy of single adsorbates on insulating substrates and provides insight into single-electron intermolecular transport.

Analytical Debye-Huckel model for electrostatic potentials around dissolved DNA.

PubMed Central

Wagner, K; Keyes, E; Kephart, T W; Edwards, G

1997-01-01

We present an analytical, Green-function-based model for the electric potential of DNA in solution, treating the surrounding solvent with the Debye-Huckel approximation. The partial charge of each atom is accounted for by modeling DNA as linear distributions of atoms on concentric cylindrical surfaces. The condensed ions of the solvent are treated with the Debye-Huckel approximation. The resultant leading term of the potential is that of a continuous shielded line charge, and the higher order terms account for the helical structure. Within several angstroms of the surface there is sufficient information in the electric potential to distinguish features and symmetries of DNA. Plots of the potential and equipotential surfaces, dominated by the phosphate charges, reflect the structural differences between the A, B, and Z conformations and, to a smaller extent, the difference between base sequences. As the distances from the helices increase, the magnitudes of the potentials decrease. However, the bases and sugars account for a larger fraction of the double helix potential with increasing distance. We have found that when the solvent is treated with the Debye-Huckel approximation, the potential decays more rapidly in every direction from the surface than it did in the concentric dielectric cylinder approximation. Images FIGURE 1 FIGURE 2 FIGURE 3 FIGURE 4 FIGURE 5 FIGURE 7 PMID:9199767

Operation mode switchable charge-trap memory based on few-layer MoS2

NASA Astrophysics Data System (ADS)

Hou, Xiang; Yan, Xiao; Liu, Chunsen; Ding, Shijin; Zhang, David Wei; Zhou, Peng

2018-03-01

Ultrathin layered two-dimensional (2D) semiconductors like MoS2 and WSe2 have received a lot of attention because of their excellent electrical properties and potential applications in electronic devices. We demonstrate a charge-trap memory with two different tunable operation modes based on a few-layer MoS2 channel and an Al2O3/HfO2/Al2O3 charge storage stack. Our device shows excellent memory properties under the traditional three-terminal operation mode. More importantly, unlike conventional charge-trap devices, this device can also realize the memory performance with just two terminals (drain and source) because of the unique atomic crystal electrical characteristics. Under the two-terminal operation mode, the erase/program current ratio can reach up to 104 with a stable retention property. Our study indicates that the conventional charge-trap memory cell can also realize the memory performance without the gate terminal based on novel two dimensional materials, which is meaningful for low power consumption and high integration density applications.

Mechanistic insight into the enhanced photocatalytic activity of single-atom Pt, Pd or Au-embedded g-C3N4

NASA Astrophysics Data System (ADS)

Tong, Tong; Zhu, Bicheng; Jiang, Chuanjia; Cheng, Bei; Yu, Jiaguo

2018-03-01

Single atoms of platinum (Pt), palladium (Pd) or gold (Au) trapped by two-dimensional graphitic carbon nitride (g-C3N4) exhibit superior photocatalytic performance. However, the underlying mechanism of single-atom noble metal/g-C3N4 photocatalytic system is still unclear. Herein, the structural, electronic and optical properties of single-atom Pt, Pd and Au loaded on bilayer g-C3N4 (BL-g-C3N4) substrate were investigated by density functional theory (DFT) simulations. The results indicate that single-atom Pt/Pd/Au loading can significantly narrow the band gap of g-C3N4 and thus increase its light absorption in the visible-light region. Rather than being adsorbed on the surface, Pt and Pd atoms tend to be embedded into g-C3N4 interlayer and act as bridges to facilitate the interlayer charge carrier transfer due to the effects of conduction band offset. In particular, an internal electric field is generated in Pt/BL-g-C3N4, which is further beneficial for separating charge carrier of photoexcited g-C3N4. By contrast, Au can only be adsorbed on the g-C3N4 surface (in the six-fold cavity) and deliver a limited amount of charge carrier excited in the N-conjugated aromatic pore of g-C3N4 surface. Our finding is conducive to understanding the interactive relationship between single-atom noble metal co-catalysts and g-C3N4 and to the design of high-efficiency photocatalyst.

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Weimin; Niu, Haitao; Lin, Tong

2014-01-28

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform externalmore » electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.« less

Comparisons of the topographic characteristics and electrical charge distributions among Babesia-infected erythrocytes and extraerythrocytic merozoites using AFM

USDA-ARS?s Scientific Manuscript database

Tick-borne Babesia parasites are responsible for costly diseases worldwide. Improved control and prevention tools are urgently needed, but development of such tools is limited by numerous gaps in knowledge of the parasite-host relationships. We hereby used atomic force microscopy (AFM) and Kelvin pr...

Implementation of atomic layer deposition-based AlON gate dielectrics in AlGaN/GaN MOS structure and its physical and electrical properties

NASA Astrophysics Data System (ADS)

Nozaki, Mikito; Watanabe, Kenta; Yamada, Takahiro; Shih, Hong-An; Nakazawa, Satoshi; Anda, Yoshiharu; Ueda, Tetsuzo; Yoshigoe, Akitaka; Hosoi, Takuji; Shimura, Takayoshi; Watanabe, Heiji

2018-06-01

Alumina incorporating nitrogen (aluminum oxynitride; AlON) for immunity against charge injection was grown on a AlGaN/GaN substrate through the repeated atomic layer deposition (ALD) of AlN layers and in situ oxidation in ozone (O3) ambient under optimized conditions. The nitrogen distribution was uniform in the depth direction, the composition was controllable over a wide range (0.5–32%), and the thickness could be precisely controlled. Physical analysis based on synchrotron radiation X-ray photoelectron spectroscopy (SR-XPS) revealed that harmful intermixing at the insulator/AlGaN interface causing Ga out-diffusion in the gate stack was effectively suppressed by this method. AlON/AlGaN/GaN MOS capacitors were fabricated, and they had excellent electrical properties and immunity against electrical stressing as a result of the improved interface stability.

Static electric and magnetic multipole susceptibilities for Dirac one-electron atoms in the ground state

NASA Astrophysics Data System (ADS)

Szmytkowski, Radosław; Łukasik, Grzegorz

2016-09-01

We present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range 1 ⩽ Z ⩽ 137. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities α E L → E L and magnetizabilities (magnetic susceptibilities) χ M L → M L with 1 ⩽ L ⩽ 4 (i.e., the dipole, quadrupole, octupole and hexadecapole ones), the electric-to-magnetic cross-susceptibilities α E L → M(L - 1) with 2 ⩽ L ⩽ 5 and α E L → M(L + 1) with 1 ⩽ L ⩽ 4, the magnetic-to-electric cross-susceptibilities χ M L → E(L - 1) with 2 ⩽ L ⩽ 5 and χ M L → E(L + 1) with 1 ⩽ L ⩽ 4 (it holds that χ M L → E(L ∓ 1) =α E(L ∓ 1) → M L), and the electric-to-toroidal-magnetic cross-susceptibilities α E L → T L with 1 ⩽ L ⩽ 4. Numerical values are computed from general exact analytical formulas, derived by us elsewhere within the framework of the Dirac relativistic quantum mechanics, and involving generalized hypergeometric functions 3F2 of the unit argument.

Charged Water Droplets can Melt Metallic Electrodes

NASA Astrophysics Data System (ADS)

Elton, Eric; Rosenberg, Ethan; Ristenpart, William

2016-11-01

A water drop, when immersed in an insulating fluid, acquires charge when it contacts an energized electrode. Provided the electric field is strong enough, the drop will move away to the opposite electrode, acquire the opposite charge, and repeat the process, effectively 'bouncing' back and forth between the electrodes. A key implicit assumption, dating back to Maxwell, has been that the electrode remains unaltered by the charging process. Here we demonstrate that the electrode is physically deformed during each charge transfer event with an individual water droplet or other conducting object. We used optical, electron, and atomic force microscopy to characterize a variety of different metallic electrodes before and after drops were electrically bounced on them. Although the electrodes appear unchanged to the naked eye, the microscopy reveals that each charge transfer event yielded a crater approximately 1 micron wide and 50 nm deep, with the exact dimensions proportional to the applied field strength. We present evidence that the craters are formed by localized melting of the electrodes via Joule heating in the metal and concurrent dielectric breakdown of the surrounding fluid, suggesting that the electrode locally achieves temperatures exceeding 3400°C. Present address: Dept. Materials Sci. Engineering, MIT.

Biased-probe-induced water ion injection into amorphous polymers investigated by electric force microscopy

NASA Astrophysics Data System (ADS)

Knorr, Nikolaus; Rosselli, Silvia; Miteva, Tzenka; Nelles, Gabriele

2009-06-01

Although charging of insulators by atomic force microscopy (AFM) has found widespread interest, often with data storage or nanoxerography in mind, less attention has been paid to the charging mechanism and the nature of the charge. Here we present a systematic study on charging of amorphous polymer films by voltage pulses applied to conducting AFM probes. We find a quadratic space charge limited current law of Kelvin probe force microscopy and electrostatic force microscopy peak volumes in pulse height, offset by a threshold voltage, and a power law in pulse width of positive exponents smaller than one. We interpret the results by a charging mechanism of injection and surface near accumulation of aqueous ions stemming from field induced water adsorption, with threshold voltages linked to the water affinities of the polymers.

Charged Q-ball dark matter from B and L direction

NASA Astrophysics Data System (ADS)

Hong, Jeong-Pyong; Kawasaki, Masahiro; Yamada, Masaki

2016-08-01

We consider nearly equal number of gauge mediation type charged (anti-) Q-balls with charge of ±α-1 simeq ±137 well before the BBN epoch and discussed how they evolve in time. We found that ion-like objects with electric charges of +O(1) are likely to become relics in the present universe, which we expect to be the dark matter. These are constrained by MICA experiment, where the trail of heavy atom-like or ion-like object in 109 years old ancient mica crystals is not observed. We found that the allowed region for gauge mediation model parameter and reheating temperature have to be smaller than the case of the neutral Q-ball dark matter.

Rewritable ghost floating gates by tunnelling triboelectrification for two-dimensional electronics

PubMed Central

Kim, Seongsu; Kim, Tae Yun; Lee, Kang Hyuck; Kim, Tae-Ho; Cimini, Francesco Arturo; Kim, Sung Kyun; Hinchet, Ronan; Kim, Sang-Woo; Falconi, Christian

2017-01-01

Gates can electrostatically control charges inside two-dimensional materials. However, integrating independent gates typically requires depositing and patterning suitable insulators and conductors. Moreover, after manufacturing, gates are unchangeable. Here we introduce tunnelling triboelectrification for localizing electric charges in very close proximity of two-dimensional materials. As representative materials, we use chemical vapour deposition graphene deposited on a SiO2/Si substrate. The triboelectric charges, generated by friction with a Pt-coated atomic force microscope tip and injected through defects, are trapped at the air–SiO2 interface underneath graphene and act as ghost floating gates. Tunnelling triboelectrification uniquely permits to create, modify and destroy p and n regions at will with the spatial resolution of atomic force microscopes. As a proof of concept, we draw rewritable p/n+ and p/p+ junctions with resolutions as small as 200 nm. Our results open the way to time-variant two-dimensional electronics where conductors, p and n regions can be defined on demand. PMID:28649986

Rewritable ghost floating gates by tunnelling triboelectrification for two-dimensional electronics

NASA Astrophysics Data System (ADS)

Kim, Seongsu; Kim, Tae Yun; Lee, Kang Hyuck; Kim, Tae-Ho; Cimini, Francesco Arturo; Kim, Sung Kyun; Hinchet, Ronan; Kim, Sang-Woo; Falconi, Christian

2017-06-01

Gates can electrostatically control charges inside two-dimensional materials. However, integrating independent gates typically requires depositing and patterning suitable insulators and conductors. Moreover, after manufacturing, gates are unchangeable. Here we introduce tunnelling triboelectrification for localizing electric charges in very close proximity of two-dimensional materials. As representative materials, we use chemical vapour deposition graphene deposited on a SiO2/Si substrate. The triboelectric charges, generated by friction with a Pt-coated atomic force microscope tip and injected through defects, are trapped at the air-SiO2 interface underneath graphene and act as ghost floating gates. Tunnelling triboelectrification uniquely permits to create, modify and destroy p and n regions at will with the spatial resolution of atomic force microscopes. As a proof of concept, we draw rewritable p/n+ and p/p+ junctions with resolutions as small as 200 nm. Our results open the way to time-variant two-dimensional electronics where conductors, p and n regions can be defined on demand.

Electric field tuned MoS2/metal interface for hydrogen evolution catalyst from first-principles investigations

NASA Astrophysics Data System (ADS)

Ling, F. L.; Zhou, T. W.; Liu, X. Q.; Kang, W.; Zeng, W.; Zhang, Y. X.; Fang, L.; Lu, Y.; Zhou, M.

2018-01-01

Understanding the interfacial properties of catalyst/substrate is crucial for the design of high-performance catalyst for important chemical reactions. Recent years have witnessed a surge of research in utilizing MoS2 as a promising electro-catalyst for hydrogen production, and field effect has been employed to enhance the activity (Wang et al 2017 Adv. Mater. 29, 1604464; Yan et al 2017 Nano Lett. 17, 4109-15). However, the underlying atomic mechanism remains unclear. In this paper, by using the prototype MoS2/Au system as a probe, we investigate effects of external electric field on the interfacial electronic structures via density functional theory (DFT) based first-principles calculations. Our results reveal that although there is no covalent interaction between MoS2 overlayer and Au substrate, an applied electric field efficiently adjusts the charge transfer between MoS2 and Au, leading to tunable Schottky barrier type (n-type to p-type) and decrease of barrier height to facilitate charge injection. Furthermore, we predict that the adsorption energy of atomic hydrogen on MoS2/Au to be readily controlled by electric field to a broad range within a modest magnitude of field, which may benefit the performance enhancement of hydrogen evolution reaction. Our DFT results provide valuable insight into the experimental observations and pave the way for future understanding and control of catalysts in practice, such as those with vacancies, defects, edge states or synthesized nanostructures.

Electronic Transport Behaviors due to Charge Density Waves in Ni-Nb-Zr-H Glassy Alloys

NASA Astrophysics Data System (ADS)

Fukuhara, Mikio; Umemori, Yoshimasa

2013-11-01

The amorphous Ni-Nb-Zr-H glassy alloy containing subnanometer-sized icosahedral Zr5 Nb5Ni3 clusters exhibited four types of electronic phenomena: a metal/insulator transition, an electric current-induced voltage oscillation (Coulomb oscillation), giant capacitor behavior and an electron avalanche with superior resistivity. These findings could be excluded by charge density waves that the low-dimensional component of clusters, in which the atoms are lined up in chains along the [130] direction, plays important roles in various electron transport phenomena.

Photovoltaic Effect in an Electrically Tunable van der Waals Heterojunction

PubMed Central

2014-01-01

Semiconductor heterostructures form the cornerstone of many electronic and optoelectronic devices and are traditionally fabricated using epitaxial growth techniques. More recently, heterostructures have also been obtained by vertical stacking of two-dimensional crystals, such as graphene and related two-dimensional materials. These layered designer materials are held together by van der Waals forces and contain atomically sharp interfaces. Here, we report on a type-II van der Waals heterojunction made of molybdenum disulfide and tungsten diselenide monolayers. The junction is electrically tunable, and under appropriate gate bias an atomically thin diode is realized. Upon optical illumination, charge transfer occurs across the planar interface and the device exhibits a photovoltaic effect. Advances in large-scale production of two-dimensional crystals could thus lead to a new photovoltaic solar technology. PMID:25057817

Quantitative nanoscale electrostatics of viruses

NASA Astrophysics Data System (ADS)

Hernando-Pérez, M.; Cartagena-Rivera, A. X.; Lošdorfer Božič, A.; Carrillo, P. J. P.; San Martín, C.; Mateu, M. G.; Raman, A.; Podgornik, R.; de Pablo, P. J.

2015-10-01

Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed φ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material.Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed φ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr04274g

HPAM: Hirshfeld Partitioned Atomic Multipoles

PubMed Central

Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G.

2011-01-01

An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank lmax on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from lmax = 0 (atomic charges) to lmax = 4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank lmax are shown to exactly reproduce ab initio molecular multipole moments of rank L for L ≤ lmax. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only (lmax = 0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used. PMID:22140274

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space.

PubMed

Jakobsen, Sofie; Jensen, Frank

2014-12-09

We assess the accuracy of force field (FF) electrostatics at several levels of approximation from the standard model using fixed partial charges to conformational specific multipole fits including up to quadrupole moments. Potential-derived point charges and multipoles are calculated using least-squares methods for a total of ∼1000 different conformations of the 20 natural amino acids. Opposed to standard charge fitting schemes the procedure presented in the current work employs fitting points placed on a single isodensity surface, since the electrostatic potential (ESP) on such a surface determines the ESP at all points outside this surface. We find that the effect of multipoles beyond partial atomic charges is of the same magnitude as the effect due to neglecting conformational dependency (i.e., polarizability), suggesting that the two effects should be included at the same level in FF development. The redundancy at both the partial charge and multipole levels of approximation is quantified. We present an algorithm which stepwise reduces or increases the dimensionality of the charge or multipole parameter space and provides an upper limit of the ESP error that can be obtained at a given truncation level. Thereby, we can identify a reduced set of multipole moments corresponding to ∼40% of the total number of multipoles. This subset of parameters provides a significant improvement in the representation of the ESP compared to the simple point charge model and close to the accuracy obtained using the complete multipole parameter space. The selection of the ∼40% most important multipole sites is highly transferable among different conformations, and we find that quadrupoles are of high importance for atoms involved in π-bonding, since the anisotropic electric field generated in such regions requires a large degree of flexibility.

Investigation of Oxygen and Hydrogen Associated Charge Trapping and Electrical Characteristics of Silicon Nitride Films for Mnos Devices.

NASA Astrophysics Data System (ADS)

Xu, Dan

Silicon nitride (Si_3N _4) and silicon oxynitride (SiO _{rm x}N_ {rm y}) films in the form of metal -nitride-oxide-silicon (MNOS) structures were investigated to determine the correlation between their electrical characteristics and the nature of the chemical bonding so as to provide guidelines for the next generation of nonvolatile memory devices. The photoionization cross section of electron traps in the oxynitride films of MNOS devices were also measured as a function photon energy and oxygen concentration of the silicon oxynitride films. An effective photoionization cross section associated with electron traps was determined to be between 4.9 times 10 ^{-19} cm^2 to 10.8 times 10^ {-19} cm^2 over the photon energy of 2.06 eV to 3.1 eV for silicon oxynitride films containing 7 atomic % to 17 atomic % of oxygen. The interface state density of metal-nitride-oxide -silicon (MNOS) devices was investigated as a function of processing conditions. The interface state density around the midgap of the oxide-silicon interface of the MNOS structures for deposition temperature between 650^ circC to 850^circC increased from 1.1 to 8.2 times 10 ^{11} cm^ {-2}eV^{-1}, for as-deposited silicon nitride films; but decreased from 5.0 to 3.5 times 10^ {11} cm^{-2} eV^{-1}, for films annealed in nitrogen at 900^circC for 60 minutes; and further decreased and remained constant at 1.5 times 10^{11 } cm^{-2}eV ^{-1}, for films which were further annealed in hydrogen at 900^ circC for an additional 60 minutes. The interface state density increase was due to an increase in the loss of hydrogen at the interfacial region and also due to an increase in the thermal stress caused by differences in thermal expansion coefficients of silicon nitride and silicon dioxide films at higher deposition temperatures. The interface state density was subject to two opposing influences; an increase by thermal stress, and a reduction by hydrogen compensation of these states. The photocurrent-voltage (photoI-V) technique in combination with internal photo-electric technique were employed to determine the trapped charge density and its centroid as a function of processing conditions. Results showed that the trapped charge density was of the order of 10^{18} cm ^{-3}. However, the charge trapping density increased about 30% as the atomic percentage of hydrogen decreased from 6 to 2 atomic %.

FROM THE HISTORY OF PHYSICS: Electrolysis and surface phenomena. To the bicentenary of Volta's publication on the first direct-current source

NASA Astrophysics Data System (ADS)

Gokhshtein, Aleksandr Ya

2000-07-01

The development of knowledge about electric current, potential, and the conversion of energy at the interface between electronic- and ionic-conductivity phases is briefly reviewed. Although soon after its discovery it was realized that electric current is the motion of charged particles, the double-layer field promoting charge transfer through the interface was considered for a long time to be as uniform as in a capacitor. One-dimensional ion discharge theory failed to explain the observed dependence of the current on the potential jump across the interface. The spatial segmentation of energy in the double layer due to the quantum evolution of the layer's periphery puts a limit on the charge transfer work the field may perform locally, and creates conditions for the ionic atmosphere being spontaneously compressed after the critical potential jump has been reached. A discrete interchange of states also occurs due to the adsorption of discharged particles and corresponds to the consecutive exclusion of the d-wave function nodes of metal surface atoms, the exclusion manifesting itself in the larger longitudinal and smaller lateral sizes of the atomic orbital. The elastic extension of the metal surface reduces the d-function overlap thus intensifying adsorption. Advances in experimentation, in particular new techniques capable of detecting alternating surface tension of solids, enabled these and some other phenomena to be observed.

Atomic charges of sulfur in ionic liquids: experiments and calculations.

PubMed

Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J

2017-12-14

Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.

Molecular aspects of the Eu3+/Eu2+ redox reaction at the interface between a molten salt and a metallic electrode

NASA Astrophysics Data System (ADS)

Pounds, Michael A.; Salanne, Mathieu; Madden, Paul A.

2015-09-01

We perform molecular dynamics simulations of a system consisting of Eu3+ and Eu2+ species dissolved in a high-temperature KCl electrolyte between two metallic electrodes. The interaction potential includes ion polarisation effects, and a constant electric potential is maintained within the electrodes by allowing the atomic charges to fluctuate in response to the environment. This setup allows us to study the electrochemical Eu3+/Eu2+ reaction in the framework of Marcus theory. Numerous studies have pointed to the highly structured nature of ionic liquids and molten salts close to solid surfaces which is not accounted for in the conventional mean-field description of this interface that underpins the theories of electrochemical reaction rates. Here we examine the influence on the kinetics of the charge-transfer event of the electrical potential across the electrode-electrolyte interface and on the effect of the presence of charged surface on the coordination structure and energetics of the ions in the region important for the charge-transfer event.

Big Bang Day: 5 Particles - 1. The Electron

ScienceCinema

None

2017-12-09

Simon Singh looks at the stories behind the discovery of 5 of the universe's most significant subatomic particles: the Electron, the Quark, the Anti-particle, the Neutrino and the "next particle". 1. The Electron Just over a century ago, British physicist J.J. Thompson experimenting with electric currents and charged particles inside empty glass tubes, showed that atoms are divisible into indivisible elementary particles. But how could atoms be built up of these so called "corpuscles"? An exciting 30 year race ensued, to grasp the planetary model of the atom with its orbiting electrons, and the view inside the atom was born. Whilst the number of electrons around the nucleus of an atom determines their the chemistry of all elements, the power of electrons themselves have been harnessed for everyday use: electron beams for welding,cathode ray tubes and radiation therapy.

Long-range interactions between metastable rare gases atoms

NASA Astrophysics Data System (ADS)

Vrinceanu, D.; Marinescu, M.; Flannery, M. R.

1998-10-01

Knowledge of the long-range interaction between atoms and molecules is of fundamental importance for low-energy and low-temperature collisions. The electronic interaction between the charge distributions of two metastable rare gases atoms can be expanded in inverse powers of R, the internuclear distance. The coefficients C_6, C_8, and C_10 of, respectively, the R-6, R-8, and R-10 terms are calculated by integrating the products of the dynamic electric polarizabilities of the individual atoms at imaginary frequencies, which are in turn obtained by solving a system of coupled inhomogeneous differential equations. The triplet state spectrum of the rare gases atoms is described by precise l-dependent one-electron model potentials. Numerical results for the C_6, C_8, and C_10 dispersion coefficients for homonuclear and heteronuclear metastable rare gases diatoms are presented.

Long-range interactions between metastable rare gases atoms

NASA Astrophysics Data System (ADS)

Vrinceanu, D.; Marinescu, M.; Flannery, M. R.

1998-05-01

Knowledge of the long-range interaction between atoms and molecules is of fundamental importance for low-energy and low-temperature collisions. The electronic interaction between the charge distributions of two metastable rare gases atoms can be expanded in inverse powers of R, the internuclear distance. The coefficients C_6, C_8, and C_10 of, respectively, the R-6, R-8, and R-10 terms are calculated by integrating the products of the dynamic electric polarizabilities of the individual atoms at imaginary frequencies, which are in turn obtained by solving a system of coupled inhomogeneous differential equations. The triplet state spectrum of the rare gases atoms is described by precise l-dependent one-electron model potentials. Numerical results for the C_6, C_8, and C_10 dispersion coefficients for homonuclear and heteronuclear metastable rare gases diatoms are presented.

Electrostatic properties of graphene edges for electron emission under an external electric field

NASA Astrophysics Data System (ADS)

Gao, Yanlin; Okada, Susumu

2018-04-01

Electronic properties of graphene edges under a lateral electric field were theoretically studied in regard to their edge shapes and terminations to provide a theoretical insight into their field emission properties. The work function and potential barrier for the electron emission from the graphene edges are sensitive to their shape and termination. We also found that the hydrogenated armchair edge shows the largest emission current among all edges studied here. The electric field outside the chiral edges is spatially modulated along the edge because of the inhomogeneous charge density at the atomic sites of the edge arising from the bond alternation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Jeong-Pyong; Kawasaki, Masahiro; Kavli IPMU

We consider nearly equal number of gauge mediation type charged (anti-) Q-balls with charge of ±α{sup −1}≃±137 well before the BBN epoch and discussed how they evolve in time. We found that ion-like objects with electric charges of +O(1) are likely to become relics in the present universe, which we expect to be the dark matter. These are constrained by MICA experiment, where the trail of heavy atom-like or ion-like object in 10{sup 9} years old ancient mica crystals is not observed. We found that the allowed region for gauge mediation model parameter and reheating temperature have to be smallermore » than the case of the neutral Q-ball dark matter.« less

Local Electric Field Facilitates High-Performance Li-Ion Batteries.

PubMed

Liu, Youwen; Zhou, Tengfei; Zheng, Yang; He, Zhihai; Xiao, Chong; Pang, Wei Kong; Tong, Wei; Zou, Youming; Pan, Bicai; Guo, Zaiping; Xie, Yi

2017-08-22

By scrutinizing the energy storage process in Li-ion batteries, tuning Li-ion migration behavior by atomic level tailoring will unlock great potential for pursuing higher electrochemical performance. Vacancy, which can effectively modulate the electrical ordering on the nanoscale, even in tiny concentrations, will provide tempting opportunities for manipulating Li-ion migratory behavior. Herein, taking CuGeO 3 as a model, oxygen vacancies obtained by reducing the thickness dimension down to the atomic scale are introduced in this work. As the Li-ion storage progresses, the imbalanced charge distribution emerging around the oxygen vacancies could induce a local built-in electric field, which will accelerate the ions' migration rate by Coulomb forces and thus have benefits for high-rate performance. Furthermore, the thus-obtained CuGeO 3 ultrathin nanosheets (CGOUNs)/graphene van der Waals heterojunctions are used as anodes in Li-ion batteries, which deliver a reversible specific capacity of 1295 mAh g -1 at 100 mA g -1 , with improved rate capability and cycling performance compared to their bulk counterpart. Our findings build a clear connection between the atomic/defect/electronic structure and intrinsic properties for designing high-efficiency electrode materials.

Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1992-01-01

The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

The plasma-wall transition layers in the presence of collisions with a magnetic field parallel to the wall

NASA Astrophysics Data System (ADS)

Moritz, J.; Faudot, E.; Devaux, S.; Heuraux, S.

2018-01-01

The plasma-wall transition is studied by means of a particle-in-cell (PIC) simulation in the configuration of a parallel to the wall magnetic field (B), with collisions between charged particles vs. neutral atoms taken into account. The investigated system consists of a plasma bounded by two absorbing walls separated by 200 electron Debye lengths (λd). The strength of the magnetic field is chosen such as the ratio λ d / r l , with rl being the electron Larmor radius, is smaller or larger than unity. Collisions are modelled with a simple operator that reorients randomly ion or electron velocity, keeping constant the total kinetic energy of both the neutral atom (target) and the incident charged particle. The PIC simulations show that the plasma-wall transition consists in a quasi-neutral region (pre-sheath), from the center of the plasma towards the walls, where the electric potential or electric field profiles are well described by an ambipolar diffusion model, and in a second region at the vicinity of the walls, called the sheath, where the quasi-neutrality breaks down. In this peculiar geometry of B and for a certain range of the mean-free-path, the sheath is found to be composed of two charged layers: the positive one, close to the walls, and the negative one, towards the plasma and before the neutral pre-sheath. Depending on the amplitude of B, the spatial variation of the electric potential can be non-monotonic and presents a maximum within the sheath region. More generally, the sheath extent as well as the potential drop within the sheath and the pre-sheath is studied with respect to B, the mean-free-path, and the ion and electron temperatures.

Gamma and proton irradiation effects and thermal stability of electrical characteristics of metal-oxide-silicon capacitors with atomic layer deposited Al 2O 3 dielectric

DOE PAGES

J. M. Rafi; Lynn, D.; Pellegrini, G.; ...

2015-12-11

The radiation hardness and thermal stability of the electrical characteristics of atomic layer deposited Al 2O 3 layers to be used as passivation films for silicon radiation detectors with slim edges are investigated. To directly measure the interface charge and to evaluate its change with the ionizing dose, metal-oxide-silicon (MOS) capacitors implementing differently processed Al 2O 3 layers were fabricated on p-type silicon substrates. Qualitatively similar results are obtained for degradation of capacitance–voltage and current–voltage characteristics under gamma and proton irradiations up to equivalent doses of 30 Mrad and 21.07 Mrad, respectively. While similar negative charge densities are initially extractedmore » for all non-irradiated capacitors, superior radiation hardness is obtained for MOS structures with alumina layers grown with H 2O instead of O 3 as oxidant precursor. Competing effects between radiation-induced positive charge trapping and hydrogen release from the H 2O-grown Al 2O 3 layers may explain their higher radiation resistance. Finally, irradiated and non-irradiated MOS capacitors with differently processed Al 2O 3 layers have been subjected to thermal treatments in air at temperatures ranging between 100 °C and 200 °C and the thermal stability of their electrical characteristics has been evaluated. Partial recovery of the gamma-induced degradation has been noticed for O 3-grown MOS structures. Lastly, this can be explained by a trapped holes emission process, for which an activation energy of 1.38 ± 0.15 eV has been extracted.« less

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.

PubMed

Wang, Jimin

2017-06-01

Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP density obtained from condensed-state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. © 2017 The Protein Society.

A nebula of gases from Io surrounding Jupiter.

PubMed

Krimigis, Stamatios M; Mitchell, Donald G; Hamilton, Douglas C; Dandouras, Jannis; Armstrong, Thomas P; Bolton, Scott J; Cheng, Andrew F; Gloeckler, George; Hsieh, K C; Keath, Edwin P; Krupp, Norbert; Lagg, Andreas; Lanzerotti, Louis J; Livi, Stefano; Mauk, Barry H; McEntire, Richard W; Roelof, Edmond C; Wilken, Berend; Williams, Donald J

2002-02-28

Several planetary missions have reported the presence of substantial numbers of energetic ions and electrons surrounding Jupiter; relativistic electrons are observable up to several astronomical units (au) from the planet. A population of energetic (>30[?]keV) neutral particles also has been reported, but the instrumentation was not able to determine the mass or charge state of the particles, which were subsequently labelled energetic neutral atoms. Although images showing the presence of the trace element sodium were obtained, the source and identity of the neutral atoms---and their overall significance relative to the loss of charged particles from Jupiter's magnetosphere---were unknown. Here we report the discovery by the Cassini spacecraft of a fast (>103[?]km[?]s-1) and hot magnetospheric neutral wind extending more than 0.5[?]au from Jupiter, and the presence of energetic neutral atoms (both hot and cold) that have been accelerated by the electric field in the solar wind. We suggest that these atoms originate in volcanic gases from Io, undergo significant evolution through various electromagnetic interactions, escape Jupiter's magnetosphere and then populate the environment around the planet. Thus a 'nebula' is created that extends outwards over hundreds of jovian radii.

Local electric field direct writing – Electron-beam lithography and mechanism

DOE PAGES

Jiang, Nan; Su, Dong; Spence, John C. H.

2017-08-24

Local electric field induced by a focused electron probe in silicate glass thin films is evaluated in this paper by the migration of cations. Extremely strong local electric fields can be obtained by the focused electron probe from a scanning transmission electron microscope. As a result, collective atomic displacements occur. This newly revised mechanism provides an efficient tool to write patterned nanostructures directly, and thus overcome the low efficiency of the conventional electron-beam lithography. Applying this technique to silicate glass thin films, as an example, a grid of rods of nanometer dimension can be efficiently produced by rapidly scanning amore » focused electron probe. This nanopatterning is achieved through swift phase separation in the sample, without any post-development processes. The controlled phase separation is induced by massive displacements of cations (glass modifiers) within the glass-former network, driven by the strong local electric fields. The electric field is induced by accumulated charge within the electron probed region, which is generated by the excitation of atomic electrons by the incident electron. Throughput is much improved compared to other scanning probe techniques. Finally, the half-pitch spatial resolution of nanostructure in this particular specimen is 2.5 nm.« less

Local electric field direct writing – Electron-beam lithography and mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Nan; Su, Dong; Spence, John C. H.

Local electric field induced by a focused electron probe in silicate glass thin films is evaluated in this paper by the migration of cations. Extremely strong local electric fields can be obtained by the focused electron probe from a scanning transmission electron microscope. As a result, collective atomic displacements occur. This newly revised mechanism provides an efficient tool to write patterned nanostructures directly, and thus overcome the low efficiency of the conventional electron-beam lithography. Applying this technique to silicate glass thin films, as an example, a grid of rods of nanometer dimension can be efficiently produced by rapidly scanning amore » focused electron probe. This nanopatterning is achieved through swift phase separation in the sample, without any post-development processes. The controlled phase separation is induced by massive displacements of cations (glass modifiers) within the glass-former network, driven by the strong local electric fields. The electric field is induced by accumulated charge within the electron probed region, which is generated by the excitation of atomic electrons by the incident electron. Throughput is much improved compared to other scanning probe techniques. Finally, the half-pitch spatial resolution of nanostructure in this particular specimen is 2.5 nm.« less

Impacts of oxidants in atomic layer deposition method on Al2O3/GaN interface properties

NASA Astrophysics Data System (ADS)

Taoka, Noriyuki; Kubo, Toshiharu; Yamada, Toshikazu; Egawa, Takashi; Shimizu, Mitsuaki

2018-01-01

The electrical interface properties of GaN metal-oxide-semiconductor (MOS) capacitors with an Al2O3 gate insulator formed by atomic layer deposition method using three kinds of oxidants were investigated by the capacitance-voltage technique, Terman method, and conductance method. We found that O3 and the alternate supply of H2O and O3 (AS-HO) are effective for reducing the interface trap density (D it) at the energy range of 0.15 to 0.30 eV taking from the conduction band minimum. On the other hand, we found that surface potential fluctuation (σs) induced by interface charges for the AS-HO oxidant is much larger than that for a Si MOS capacitor with a SiO2 layer formed by chemical vapor deposition despite the small D it values for the AS-HO oxidant compared with the Si MOS capacitor. This means that the total charged center density including the fixed charge density, charged slow trap density, and charged interface trap density for the GaN MOS capacitor is higher than that for the Si MOS capacitor. Therefore, σs has to be reduced to improve the performances and reliability of GaN devices with the Al2O3/GaN interfaces.

Evaluating excited state atomic polarizabilities of chromophores† †Electronic supplementary information (ESI) available: Basis set dependence, definition of bond charges, Romberg differentiation, python script to calculate atomic polarizabilities, influence of the cavity radius, atomic polarizabilities of coumarin 153, all tables in atomic units. See DOI: 10.1039/c7cp08549d

PubMed Central

Heid, Esther

2018-01-01

Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated using time-dependent density functional theory (TD-DFT). A method for determining the atomic polarizabilities has been developed; the molecular dipole has been decomposed into atomic charge transfer and polarizability terms, and variation in the presence of an electric field has been used to evaluate atomic polarizabilities. On excitation, MQ undergoes very site-specific changes in polarizability while C153 shows significantly less variation. We also conclude that MQ cannot be adequately described by standard atomic polarizabilities based on atomic number and hybridization state. Changes in the molecular polarizability of MQ (on excitation) are not representative of the local site-specific changes in atomic polarizability, thus the overall molecular polarizability ratio does not provide a good approximation for local atom-specific polarizability changes on excitation. Accurate excited state force fields are needed for computer simulation of solvation dynamics. The chromophores considered in this study are often used as molecular probes. The methods and data reported here can be used for the construction of polarizable ground and excited state force fields. Atomic and molecular polarizabilities (ground and excited states) have been evaluated over a range of functionals and basis sets. Different mechanisms for including solvation effects have been examined; using a polarizable continuum model, explicit solvation and via sampling of clusters extracted from a MD simulation. A range of different solvents have also been considered. PMID:29542743

Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

NASA Astrophysics Data System (ADS)

Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

2018-05-01

Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

ION ROCKET ENGINE

DOEpatents

Ehlers, K.W.; Voelker, F. III

1961-12-19

A thrust generating engine utilizing cesium vapor as the propellant fuel is designed. The cesium is vaporized by heat and is passed through a heated porous tungsten electrode whereby each cesium atom is fonized. Upon emergfng from the tungsten electrode, the ions are accelerated rearwardly from the rocket through an electric field between the tungsten electrode and an adjacent accelerating electrode grid structure. To avoid creating a large negative charge on the space craft as a result of the expulsion of the positive ions, a source of electrons is disposed adjacent the ion stream to neutralize the cesium atoms following acceleration thereof. (AEC)

Atomic-scale compensation phenomena at polar interfaces.

PubMed

Chisholm, Matthew F; Luo, Weidong; Oxley, Mark P; Pantelides, Sokrates T; Lee, Ho Nyung

2010-11-05

The interfacial screening charge that arises to compensate electric fields of dielectric or ferroelectric thin films is now recognized as the most important factor in determining the capacitance or polarization of ultrathin ferroelectrics. Here we investigate using aberration-corrected electron microscopy and density-functional theory to show how interfaces cope with the need to terminate ferroelectric polarization. In one case, we show evidence for ionic screening, which has been predicted by theory but never observed. For a ferroelectric film on an insulating substrate, we found that compensation can be mediated by an interfacial charge generated, for example, by oxygen vacancies.

Atomic physics effects on tokamak edge drift-tearing modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hahm, T.S.

1993-03-01

The effects of ionization and charge exchange on the linear stability of drift-tearing modes are analytically investigated. In particular, the linear instability threshold {Delta}{sup Th}, produced by ion sound wave coupling is modified. In the strongly collisional regime, the ionization breaks up the near cancellation of the perturbed electric field and the pressure gradient along the magnetic field, and increases the threshold. In the semi-collisional regime, both ionization and charge exchange act as drag on the ion parallel velocity, and consequently decrease the threshold by reducing the effectiveness of ion sound wave propagation.

Atomic physics effects on tokamak edge drift-tearing modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hahm, T.S.

1993-03-01

The effects of ionization and charge exchange on the linear stability of drift-tearing modes are analytically investigated. In particular, the linear instability threshold [Delta][sup Th], produced by ion sound wave coupling is modified. In the strongly collisional regime, the ionization breaks up the near cancellation of the perturbed electric field and the pressure gradient along the magnetic field, and increases the threshold. In the semi-collisional regime, both ionization and charge exchange act as drag on the ion parallel velocity, and consequently decrease the threshold by reducing the effectiveness of ion sound wave propagation.

Liquid phase deposition of a space-durable, antistatic SnO₂ coating on Kapton.

PubMed

Gotlib-Vainstein, Katya; Gouzman, Irina; Girshevitz, Olga; Bolker, Asaf; Atar, Nurit; Grossman, Eitan; Sukenik, Chaim N

2015-02-18

Polyimides are widely used in thermal blankets covering the external surfaces of spacecrafts due to their space durability and their thermo-optical properties. However, they are susceptible to atomic oxygen (AO) erosion, the main hazard of low Earth orbit (LEO), and to electrical charging. This work demonstrates that liquid phase deposition (LPD) of 100 nm of tin oxide creates a protective coating on Kapton polyimide that has good adherence and is effective in preventing AO-induced surface erosion and in reducing electrical charging. The as-deposited tin oxide induces no significant changes in the original thermo-optical properties of the polymer and is effective in preventing electrostatic discharge (ESD). The durability of the oxide coating under AO attack was studied using oxygen RF plasma. The AO exposure did not result in any significant changes in surface morphology, thermo-optical, mechanical, and electrical properties of the tin oxide-coated Kapton. The erosion yield of tin oxide-coated Kapton was negligible after exposure to 6.4 × 10(20) O atoms·cm(-2) of LEO equivalent AO fluence, indicating a complete protection of Kapton by the LPD deposited coating. Moreover, the tin oxide coating is flexible enough so that its electrical conductivity stays within the desired range of antistatic materials despite mechanical manipulations. The advantages of liquid phase deposited oxides in terms of their not being line of site limited are well established. We now extend these advantages to coatings that reduce electrostatic discharge while still providing a high level of protection from AO erosion.

Nanometer scale composition study of MBE grown BGaN performed by atom probe tomography

NASA Astrophysics Data System (ADS)

Bonef, Bastien; Cramer, Richard; Speck, James S.

2017-06-01

Laser assisted atom probe tomography is used to characterize the alloy distribution in BGaN. The effect of the evaporation conditions applied on the atom probe specimens on the mass spectrum and the quantification of the III site atoms is first evaluated. The evolution of the Ga++/Ga+ charge state ratio is used to monitor the strength of the applied field. Experiments revealed that applying high electric fields on the specimen results in the loss of gallium atoms, leading to the over-estimation of boron concentration. Moreover, spatial analysis of the surface field revealed a significant loss of atoms at the center of the specimen where high fields are applied. A good agreement between X-ray diffraction and atom probe tomography concentration measurements is obtained when low fields are applied on the tip. A random distribution of boron in the BGaN layer grown by molecular beam epitaxy is obtained by performing accurate and site specific statistical distribution analysis.

Quantum simulation of ultrafast dynamics using trapped ultracold atoms.

PubMed

Senaratne, Ruwan; Rajagopal, Shankari V; Shimasaki, Toshihiko; Dotti, Peter E; Fujiwara, Kurt M; Singh, Kevin; Geiger, Zachary A; Weld, David M

2018-05-25

Ultrafast electronic dynamics are typically studied using pulsed lasers. Here we demonstrate a complementary experimental approach: quantum simulation of ultrafast dynamics using trapped ultracold atoms. Counter-intuitively, this technique emulates some of the fastest processes in atomic physics with some of the slowest, leading to a temporal magnification factor of up to 12 orders of magnitude. In these experiments, time-varying forces on neutral atoms in the ground state of a tunable optical trap emulate the electric fields of a pulsed laser acting on bound charged particles. We demonstrate the correspondence with ultrafast science by a sequence of experiments: nonlinear spectroscopy of a many-body bound state, control of the excitation spectrum by potential shaping, observation of sub-cycle unbinding dynamics during strong few-cycle pulses, and direct measurement of carrier-envelope phase dependence of the response to an ultrafast-equivalent pulse. These results establish cold-atom quantum simulation as a complementary tool for studying ultrafast dynamics.

Big Bang Day: 5 Particles - 1. The Electron

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2009-10-07

Simon Singh looks at the stories behind the discovery of 5 of the universe's most significant subatomic particles: the Electron, the Quark, the Anti-particle, the Neutrino and the "next particle". 1. The Electron Just over a century ago, British physicist J.J. Thompson experimenting with electric currents and charged particles inside empty glass tubes, showed that atoms are divisible into indivisible elementary particles. But how could atoms be built up of these so called "corpuscles"? An exciting 30 year race ensued, to grasp the planetary model of the atom with its orbiting electrons, and the view inside the atom was born.more » Whilst the number of electrons around the nucleus of an atom determines their the chemistry of all elements, the power of electrons themselves have been harnessed for everyday use: electron beams for welding,cathode ray tubes and radiation therapy.« less

Transparent electrodes for high E-field production using a buried indium tin oxide layer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gunton, Will; Polovy, Gene; Semczuk, Mariusz

2016-03-15

We present a design and characterization of optically transparent electrodes suitable for atomic and molecular physics experiments where high optical access is required. The electrodes can be operated in air at standard atmospheric pressure and do not suffer electrical breakdown even for electric fields far exceeding the dielectric breakdown of air. This is achieved by putting an indium tin oxide coated dielectric substrate inside a stack of dielectric substrates, which prevents ion avalanche resulting from Townsend discharge. With this design, we observe no arcing for fields of up to 120 kV/cm. Using these plates, we directly verify the production ofmore » electric fields up to 18 kV/cm inside a quartz vacuum cell by a spectroscopic measurement of the dc Stark shift of the 5{sup 2}S{sub 1/2} → 5{sup 2}P{sub 3/2} transition for a cloud of laser cooled rubidium atoms. We also report on the shielding of the electric field and on the residual electric fields that persist within the vacuum cell once the electrodes are discharged. In addition, we discuss observed atom loss that results from the motion of free charges within the vacuum. The observed asymmetry of these phenomena on the bias of the electrodes suggests that field emission of electrons within the vacuum is primarily responsible for these effects and may indicate a way of mitigating them.« less

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps

PubMed Central

2017-01-01

Abstract Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point‐field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge‐fitting procedures from theoretical ESP density obtained from condensed‐state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. PMID:28370507

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

PubMed

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

2000-01-17

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

Interactions of hydrogen with amorphous hafnium oxide

NASA Astrophysics Data System (ADS)

Kaviani, Moloud; Afanas'ev, Valeri V.; Shluger, Alexander L.

2017-02-01

We used density functional theory (DFT) calculations to study the interaction of hydrogen with amorphous hafnia (a -HfO2 ) using a hybrid exchange-correlation functional. Injection of atomic hydrogen, its diffusion towards electrodes, and ionization can be seen as key processes underlying charge instability of high-permittivity amorphous hafnia layers in many applications. Hydrogen in many wide band gap crystalline oxides exhibits negative-U behavior (+1 and -1 charged states are thermodynamically more stable than the neutral state) . Our results show that in a -HfO2 hydrogen is also negative-U, with charged states being the most thermodynamically stable at all Fermi level positions. However, metastable atomic hydrogen can share an electron with intrinsic electron trapping precursor sites [Phys. Rev. B 94, 020103 (2016)., 10.1103/PhysRevB.94.020103] forming a [etr -+O -H ] center, which is lower in energy on average by about 0.2 eV. These electron trapping sites can affect both the dynamics and thermodynamics of the interaction of hydrogen with a -HfO2 and the electrical behavior of amorphous hafnia films in CMOS devices.

Self-Consistent Charge Density Functional Tight-Binding Study of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor.

PubMed

Marutaphan, Ampaiwan; Seekaew, Yotsarayuth; Wongchoosuk, Chatchawal

2017-12-01

Geometric and electronic properties of 3,4-ethylenedioxythiophene (EDOT), styrene sulfonate (SS), and EDOT: SS oligomers up to 10 repeating units were studied by the self-consistent charge density functional tight-binding (SCC-DFTB) method. An application of PEDOT:PSS for ammonia (NH 3 ) detection was highlighted and investigated both experimentally and theoretically. The results showed an important role of H-bonds in EDOT:SS oligomers complex conformation. Electrical conductivity of EDOT increased with increasing oligomers and doping SS due to enhancement of π conjugation. Printed PEDOT:PSS gas sensor exhibited relatively high response and selectivity to NH 3 . The SCC-DFTB calculation suggested domination of direct charge transfer process in changing of PEDOT:PSS conductivity upon NH 3 exposure at room temperature. The NH 3 molecules preferred to bind with PEDOT:PSS via physisorption. The most favorable adsorption site for PEDOT:PSS-NH 3 interaction was found to be at the nitrogen atom of NH 3 and hydrogen atoms of SS with an average optimal binding distance of 2.00 Å.

Charge transport in doped zigzag phosphorene nanoribbons

NASA Astrophysics Data System (ADS)

Nourbakhsh, Zahra; Asgari, Reza

2018-06-01

The effects of lattice distortion and chemical disorder on charge transport properties of two-terminal zigzag phosphorene nanoribbons (zPNRs), which shows resonant tunneling behavior under an electrical applied bias, are studied. Our comprehensive study is based on ab initio quantum transport calculations on the basis of the Landauer theory. We use nitrogen and silicon substitutional dopant atoms, and employ different physical quantities such as the I -V curve, voltage drop behavior, transmission spectrum, transmission pathway, and atomic current to explore the transport mechanism of zPNR devices under a bias voltage. The calculated transmission pathways show the transition from a ballistic transport regime to a diffusive and in some particular cases to localized transport regimes. Current flowing via the chemical bonds and hopping are monitored; however, the conductance originates mainly from the charge traveling through the chemical bonds in the vicinity of the zigzag edges. Our results show that in the doped systems, the device conductance decreases and the negative differential resistance characteristic becomes weak or is eliminated. Besides, the conductance in a pure zPNR system is almost independent of the ribbon width.

Effect of polarization forces on carbon deposition on a non-spherical nanoparticle. Monte Carlo simulations [Effect of polarization forces on atom deposition on a non-spherical nanoparticle. Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nemchinsky, V.; Khrabry, A.

Trajectories of a polarizable species (atoms or molecules) in the vicinity of a negatively charged nanoparticle (at a floating potential) are considered. The atoms are pulled into regions of strong electric field by polarization forces. The polarization increases the deposition rate of the atoms and molecules at the nanoparticle. The effect of the non-spherical shape of the nanoparticle is investigated by the Monte Carlo method. The shape of the non-spherical nanoparticle is approximated by an ellipsoid. The total deposition rate and its flux density distribution along the nanoparticle surface are calculated. As a result, it is shown that the fluxmore » density is not uniform along the surface. It is maximal at the nanoparticle tips.« less

Shock-wave structure in a partially ionized gas

NASA Technical Reports Server (NTRS)

Lu, C. S.; Huang, A. B.

1974-01-01

The structure of a steady plane shock in a partially ionized gas has been investigated using the Boltzmann equation with a kinetic model as the governing equation and the discrete ordinate method as a tool. The effects of the electric field induced by the charge separation on the shock structure have also been studied. Although the three species of an ionized gas travel with approximately the same macroscopic velocity, the individual distribution functions are found to be very different. In a strong shock the atom distribution function may have double peaks, while the ion distribution function has only one peak. Electrons are heated up much earlier than ions and atoms in a partially ionized gas. Because the interactions of electrons with atoms and with ions are different, the ion temperature can be different from the atom temperature.

Effect of polarization forces on carbon deposition on a non-spherical nanoparticle. Monte Carlo simulations [Effect of polarization forces on atom deposition on a non-spherical nanoparticle. Monte Carlo simulations

DOE PAGES

Nemchinsky, V.; Khrabry, A.

2018-02-01

Trajectories of a polarizable species (atoms or molecules) in the vicinity of a negatively charged nanoparticle (at a floating potential) are considered. The atoms are pulled into regions of strong electric field by polarization forces. The polarization increases the deposition rate of the atoms and molecules at the nanoparticle. The effect of the non-spherical shape of the nanoparticle is investigated by the Monte Carlo method. The shape of the non-spherical nanoparticle is approximated by an ellipsoid. The total deposition rate and its flux density distribution along the nanoparticle surface are calculated. As a result, it is shown that the fluxmore » density is not uniform along the surface. It is maximal at the nanoparticle tips.« less

Transport in ultrathin gold films decorated with magnetic Gd atoms

NASA Astrophysics Data System (ADS)

Alemani, Micol; Helgren, Erik; Hugel, Addison; Hellman, Frances

2008-03-01

We have performed four-probe transport measurements of ultrathin Au films decorated with Gd ad-atoms. The samples were prepared by quench condensation, i.e., sequential evaporation on a cryogenically cooled substrate under UHV conditions while monitoring the film thickness and resistance. Electrically continuous Au films at thickness of about 2 mono-layers of material are grown on an amorphous Ge wetting layer. The quench condensation method provides a sensitive control on the sample growth process, allowing us to tune the morphological and electrical configuration of the system. The ultrathin gold films develop from an insulating to a metallic state as a function of film thickness. The temperature dependence of the Au conductivity for different thickness is studied. It evolves from hopping transport for the insulating films, to a ln T dependence for thicker films. For gold films in the insulating regime we found a decreasing resistance by adding Gd. This is in agreement with a decreasing tunneling barrier height between metallic atoms. The Gd magnetic moments are randomly oriented for isolated atoms. This magnetic disorder leads to scattering of the charge carriers and a reduced conductivity compared to nonmagnetic materials.

Numerical simulation of ion charge breeding in electron beam ion source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, L., E-mail: zhao@far-tech.com; Kim, Jin-Soo

2014-02-15

The Electron Beam Ion Source particle-in-cell code (EBIS-PIC) tracks ions in an EBIS electron beam while updating electric potential self-consistently and atomic processes by the Monte Carlo method. Recent improvements to the code are reported in this paper. The ionization module has been improved by using experimental ionization energies and shell effects. The acceptance of injected ions and the emittance of extracted ion beam are calculated by extending EBIS-PIC to the beam line transport region. An EBIS-PIC simulation is performed for a Cs charge-breeding experiment at BNL. The charge state distribution agrees well with experiments, and additional simulation results ofmore » radial profiles and velocity space distributions of the trapped ions are presented.« less

The charge-discharge characteristics and diffusion mechanism of Ti-Si-Al thin film anode using an electrically induced crystallization process

NASA Astrophysics Data System (ADS)

Chen, Yen-Ting; Hung, Fei-Yi; Lui, Truan-Sheng

2018-04-01

In this study, an Al-Si-Ti multilayer thin film structure is designed as the anode of a lithium ion battery. The novel structure restricts the expansion of Si during charge-discharge, and its battery capacity can reach 1112 mA h g-1 after a 100-cycle charge-charging test under a 0.2 C charge-discharge rate without annealing. Notably, after a 200 °C vacuum annealing process, the cyclic capacity of the anode rises to 1208 mA h g-1 through crystallization of the Al and Ti buffer layer. However, its thermal diffusion behavior in the Al/Si or Ti/Si interfaces seriously reduces the performance and restricts the expansion of Si. The electrically induced crystallization (EIC) process not only performs crystallization but also controls the interfacial stability, after which its capacity can obviously improve to 1602 mA h g-1 after 100 cycles. Using EIC, the electron flow drives the Cu and Al atoms to endow the Si matrix with doping properties and further increases the electron conductivity of the anode. This result demonstrates that the EIC process is a suitable post-treatment process for multilayer anodes and provides a reference for future battery designs.

Characterization of Ar/N2/H2 middle-pressure RF discharge and application of the afterglow region for nitridation of GaAs

NASA Astrophysics Data System (ADS)

Raud, J.; Jõgi, I.; Matisen, L.; Navrátil, Z.; Talviste, R.; Trunec, D.; Aarik, J.

2017-12-01

This work characterizes the production and destruction of nitrogen and hydrogen atoms in RF capacitively coupled middle-pressure discharge in argon/nitrogen/hydrogen mixtures. Input power, electron concentration, electric field strength and mean electron energy were determined on the basis of electrical measurements. Gas temperature and concentration of Ar atoms in 1s states were determined from spectral measurements. On the basis of experimentally determined plasma characteristics, main production and loss mechanisms of H and N atoms were discussed. The plasma produced radicals were applied for the nitridation and oxide reduction of gallium arsenide in the afterglow region of discharge. After plasma treatment the GaAs samples were analyzed using x-ray photoelectron spectroscopy (XPS) technique. Successful nitridation of GaAs sample was obtained in the case of Ar/5% N2 discharge. In this gas mixture the N atoms were generated via dissociative recombination of N2+ created by charge transfer from Ar+. The treatment in Ar/5% N2/1% H2 mixture resulted in the reduction of oxide signals in the XPS spectra. Negligible formation of GaN in the latter mixture was connected with reduced concentration of N atoms, which was, in turn, due to less efficient mechanism of N atom production (electron impact dissociation of N2 molecules) and additional loss channel in reaction with H2.

Carbon Nanotube Devices Engineered by Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Prisbrey, Landon

This dissertation explores the engineering of carbon nanotube electronic devices using atomic force microscopy (AFM) based techniques. A possible application for such devices is an electronic interface with individual biological molecules. This single molecule biosensing application is explored both experimentally and with computational modeling. Scanning probe microscopy techniques, such as AFM, are ideal to study nanoscale electronics. These techniques employ a probe which is raster scanned above a sample while measuring probe-surface interactions as a function of position. In addition to topographical and electrostatic/magnetic surface characterization, the probe may also be used as a tool to manipulate and engineer at the nanoscale. Nanoelectronic devices built from carbon nanotubes exhibit many exciting properties including one-dimensional electron transport. A natural consequence of onedimensional transport is that a single perturbation along the conduction channel can have extremely large effects on the device's transport characteristics. This property may be exploited to produce electronic sensors with single-molecule resolution. Here we use AFM-based engineering to fabricate atomic-sized transistors from carbon nanotube network devices. This is done through the incorporation of point defects into the carbon nanotube sidewall using voltage pulses from an AFM probe. We find that the incorporation of an oxidative defect leads to a variety of possible electrical signatures including sudden switching events, resonant scattering, and breaking of the symmetry between electron and hole transport. We discuss the relationship between these different electronic signatures and the chemical structure/charge state of the defect. Tunneling through a defect-induced Coulomb barrier is modeled with numerical Verlet integration of Schrodinger's equation and compared with experimental results. Atomic-sized transistors are ideal for single-molecule applications due to their sensitivity to electric fields with very small detection volumes. In this work we demonstrate these devices as single-molecule sensors to detect individual N-(3-Dimethylaminopropyl)- N'-ethylcarbodiimide (EDC) molecules in an aqueous environment. An exciting application of these sensors is to study individual macromolecules participating in biological reactions, or undergoing conformational change. However, it is unknown whether the associated electrostatic signals exceed detection limits. We report calculations which reveal that enzymatic processes, such as substrate binding and internal protein dynamics, are detectable at the single-molecule level using existing atomic-sized transistors. Finally, we demonstrate the use of AFM-based engineering to control the function of nanoelectronic devices without creating a point defect in the sidewall of the nanotube. With a biased AFM probe we write charge patterns on a silicon dioxide surface in close proximity to a carbon nanotube device. The written charge induces image charges in the nearby electronics, and can modulate the Fermi level in a nanotube by +/-1 eV. We use this technique to induce a spatially controlled doping charge pattern in the conduction channel, and thereby reconfigure a field-effect transistor into a pn junction. Other simple charge patterns could be used to create other devices. The doping charge persists for days and can be erased and rewritten, offering a new tool for prototyping nanodevices and optimizing electrostatic doping profiles.

Scanning Probe Microscopy of Organic Solar Cells

NASA Astrophysics Data System (ADS)

Reid, Obadiah G.

Nanostructured composites of organic semiconductors are a promising class of materials for the manufacture of low-cost solar cells. Understanding how the nanoscale morphology of these materials affects their efficiency as solar energy harvesters is crucial to their eventual potential for large-scale deployment for primary power generation. In this thesis we describe the use of optoelectronic scanning-probe based microscopy methods to study this efficiency-structure relationship with nanoscale resolution. In particular, our objective is to make spatially resolved measurements of each step in the power conversion process from photons to an electric current, including charge generation, transport, and recombination processes, and correlate them with local device structure. We have achieved two aims in this work: first, to develop and apply novel electrically sensitive scanning probe microscopy experiments to study the optoelectronic materials and processes discussed above; and second, to deepen our understanding of the physics underpinning our experimental techniques. In the first case, we have applied conductive-, and photoconductive atomic force (cAFM & pcAFM) microscopy to measure both local photocurrent collection and dark charge transport properties in a variety of model and novel organic solar cell composites, including polymer/fullerene blends, and polymer-nanowire/fullerene blends, finding that local heterogeneity is the rule, and that improvements in the uniformity of specific beneficial nanostructures could lead to large increases in efficiency. We have used scanning Kelvin probe microscopy (SKPM) and time resolved-electrostatic force microscopy (trEFM) to characterize all-polymer blends, quantifying their sensitivity to photochemical degradation and the subsequent formation of local charge traps. We find that while trEFM provides a sensitive measure of local quantum efficiency, SKPM is generally unsuited to measurements of efficiency, less sensitive than trEFM, and of greater utility in identifying local changes in steady-state charge density that can be associated with charge trapping. In the second case, we have developed a new understanding of charge transport between a sharp AFM tip and planar substrates applicable to conductive and photoconductive atomic force microscopy, and shown that hole-only transport characteristics can be easily obtained including quantitative values of the charge carrier mobility. Finally, we have shown that intensity-dependent photoconductive atomic force microscopy measurements can be used to infer the 3D structure of organic photovoltaic materials, and gained new insight into the influence vertical composition of the these devices can have on their open-circuit voltage and its intensity dependence.

Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noh, Hanaul; Diaz, Alfredo J.; Solares, Santiago D.

Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM), whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, andmore » is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules.« less

Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy

DOE PAGES

Noh, Hanaul; Diaz, Alfredo J.; Solares, Santiago D.

2017-03-08

Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM), whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, andmore » is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules.« less

Comment on "Impurity spectra of graphene under electric and magnetic fields"

NASA Astrophysics Data System (ADS)

Van Pottelberge, R.; Zarenia, M.; Peeters, F. M.

2018-05-01

In a recent paper [Phys. Rev. B 89, 155403 (2014), 10.1103/PhysRevB.89.155403], the authors investigated the spectrum of a Coulomb impurity in graphene in the presence of magnetic and electric fields using the coupled series expansion approach. In the first part of their paper, they investigated how Coulomb impurity states collapse in the presence of a perpendicular magnetic field. We argue that the obtained spectrum does not give information about the atomic collapse and that their interpretation of the spectrum regarding atomic collapse is not correct. We also argue that the obtained results are only valid up to the dimensionless charge |α |=0.5 and, to obtain correct results for α >0.5 , a proper regularization of the Coulomb interaction is required. Here we present the correct numerical results for the spectrum for arbitrary values of α .

Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy

PubMed Central

Noh, Hanaul; Diaz, Alfredo J

2017-01-01

Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM), whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, and is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules. PMID:28382247

Fractional lattice charge transport

NASA Astrophysics Data System (ADS)

Flach, Sergej; Khomeriki, Ramaz

2017-01-01

We consider the dynamics of noninteracting quantum particles on a square lattice in the presence of a magnetic flux α and a dc electric field E oriented along the lattice diagonal. In general, the adiabatic dynamics will be characterized by Bloch oscillations in the electrical field direction and dispersive ballistic transport in the perpendicular direction. For rational values of α and a corresponding discrete set of values of E(α) vanishing gaps in the spectrum induce a fractionalization of the charge in the perpendicular direction - while left movers are still performing dispersive ballistic transport, the complementary fraction of right movers is propagating in a dispersionless relativistic manner in the opposite direction. Generalizations and the possible probing of the effect with atomic Bose-Einstein condensates and photonic networks are discussed. Zak phase of respective band associated with gap closing regime has been computed and it is found converging to π/2 value.

Cd in SnO: Probing structural effects on the electronic structure of doped oxide semiconductors through the electric field gradient at the Cd nucleus

NASA Astrophysics Data System (ADS)

Errico, Leonardo A.; Rentería, Mario; Petrilli, Helena M.

2007-04-01

We perform an ab initio study of the electric field gradient (EFG) at the nucleus of Cd impurities at substitutional Sn sites in crystalline SnO. The full-potential linearized-augmented plane wave and the projector augmented wave methods used here allow us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach in a state-of-the-art way. Effects of the impurity charge state on the electronic and structural properties are also discussed. Since the EFG is a very subtle quantity, its determination is very useful to probe ground-state properties such as the charge density. We show that the EFG is very sensitive to structural relaxations induced by the impurity. Our theoretical predictions are compared with available experimental results.

Multiphysics control of a two-fluid coaxial atomizer supported by electric-charge on the liquid jet

NASA Astrophysics Data System (ADS)

Machicoane, Nathanael; Osuna, Rodrigo; Aliseda, Alberto

2017-11-01

We present an experimental setup to investigate multiphysics control strategies on atomization of a laminar fluid stream by a coaxial turbulent jet. Spray control (i.e. driving the droplet size distribution and the spatio-temporal location of the droplets towards a desired objective) has many potential engineering applications, but requires a mechanistic understanding of the processes that control droplet formation and transport (primary and secondary instabilities, turbulent transport, hydrodynamic and electric forces on the droplets, ...). We characterize experimentally the break-up dynamics in a canonical coaxial atomizer, and the spray structure (droplet size, location, and velocity as a function of time) in a series of open loop conditions with harmonic forcing of the gas swirl ratio, liquid injection rate, the electric field strength at the nozzle and along the spray development region. The effect of these actuators are characterized for different gas Reynolds numbers ranging from 104-106. This open-loop characterization of the injector will be used to develop reduced order models for feedback control, as well as to validate assumptions underlying an adjoint-based computational control strategy. This work is part of a large-scale project funded by an ONR MURI to provide fundamental understanding of the mechanisms for feedback control of sprays.

Selection rule engineering of forbidden transitions of a hydrogen atom near a nanogap

NASA Astrophysics Data System (ADS)

Kim, Hyunyoung Y.; Kim, Daisik S.

2018-01-01

We perform an analytical study on the allowance of forbidden transitions for a hydrogen atom placed near line dipole sources, mimicking light emanating from a one-dimensional metallic nanogap. It is shown that the rapid variation of the electric field vector, inevitable in the near zone, completely breaks the selection rule of Δl=±1. While the forbidden transitions between spherically symmetric S states, such as 2S to 1S or 3S to 1S (Δl=0), are rather robust against selection rule breakage, Δl=±2 transitions such as between 3D and 1S or 3D and 2S states are very vulnerable to the spatial variation of the perturbing electric field. Transitions between 2S and 3D states are enhanced by many orders of magnitude, aided by the quadratic nature of both the perturbing Hamiltonian and D wavefunctions. The forbidden dipole moment, which approaches one Bohr radius times the electric charge in the vicinity of the gap, can be written in a simple closed form owing to the one-dimensional nature of our gap. With large enough effective volume together with the symmetric nature of the excited state wavefunctions, our work paves way towards atomic physics application of infinitely long nanogaps.

Control of terahertz nonlinear transmission with electrically gated graphene metadevices.

PubMed

Choi, Hyun Joo; Baek, In Hyung; Kang, Bong Joo; Kim, Hyeon-Don; Oh, Sang Soon; Hamm, Joachim M; Pusch, Andreas; Park, Jagang; Lee, Kanghee; Son, Jaehyeon; Jeong, Young U K; Hess, Ortwin; Rotermund, Fabian; Min, Bumki

2017-02-20

Graphene, which is a two-dimensional crystal of carbon atoms arranged in a hexagonal lattice, has attracted a great amount of attention due to its outstanding mechanical, thermal and electronic properties. Moreover, graphene shows an exceptionally strong tunable light-matter interaction that depends on the Fermi level - a function of chemical doping and external gate voltage - and the electromagnetic resonance provided by intentionally engineered structures. In the optical regime, the nonlinearities of graphene originated from the Pauli blocking have already been exploited for mode-locking device applications in ultrafast laser technology, whereas nonlinearities in the terahertz regime, which arise from a reduction in conductivity due to carrier heating, have only recently been confirmed experimentally. Here, we investigated two key factors for controlling nonlinear interactions of graphene with an intense terahertz field. The induced transparencies of graphene can be controlled effectively by engineering meta-atoms and/or changing the number of charge carriers through electrical gating. Additionally, nonlinear phase changes of the transmitted terahertz field can be observed by introducing the resonances of the meta-atoms.

Charge-induced secondary atomization in diffusion flames of electrostatic sprays

NASA Technical Reports Server (NTRS)

Gomez, Alessandro; Chen, Gung

1994-01-01

The combustion of electrostatic sprays of heptane in laminar counterflow diffusion flames was experimentally studied by measuring droplet size and velocity distributions, as well as the gas-phase temperature. A detailed examination of the evolution of droplet size distribution as droplets approach the flame shows that, if substantial evaporation occurs before droplets interact with the flame, an initially monodisperse size distribution becomes bimodal. A secondary sharp peak in the size histogram develops in correspondence of diameters about one order of magnitude smaller than the mean. No evaporation mechanism can account for the development of such bimodality, that can be explained only in terms of a disintegration of droplets into finer fragments of size much smaller than that of the parent. Other evidence in support of this interpretation is offered by the measurements of droplet size-velocity correlation and velocity component distributions, showing that, as a consequence of the ejection process, the droplets responsible for the secondary peak have velocities uncorrelated with the mean flow. The fission is induced by the electric charge. When a droplet evaporates, in fact, the electric charge density on the droplet surface increases while the droplet shrinks, until the so-called Rayleigh limit is reached at which point the repulsion of electric charges overcomes the surface tension cohesive force, ultimately leading to a disintegraton into finer fragments. We report on the first observation of such fissions in combustion environments. If, on the other hand, insufficient evaporation has occurred before droplets enter the high temperature region, there appears to be no significant evidence of bimodality in their size distribution. In this case, in fact, the concentration of flame chemi-ions or, in the case of positively charged droplets, electrons may be sufficient for them to neutralize the charge on the droplets and to prevent disruption.

Tsunamis warning from space :Ionosphere seismology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Larmat, Carene

2012-09-04

Ionosphere is the layer of the atmosphere from about 85 to 600km containing electrons and electrically charged atoms that are produced by solar radiation. Perturbations - layering affected by day and night, X-rays and high-energy protons from the solar flares, geomagnetic storms, lightning, drivers-from-below. Strategic for radio-wave transmission. This project discusses the inversion of ionosphere signals, tsunami wave amplitude and coupling parameters, which improves tsunami warning systems.

Defect-mediated transport and electronic irradiation effect in individual domains of CVD-grown monolayer MoS 2

DOE PAGES

Durand, Corentin; Zhang, Xiaoguang; Fowlkes, Jason; ...

2015-01-16

We study the electrical transport properties of atomically thin individual crystalline grains of MoS 2 with four-probe scanning tunneling microscopy. The monolayer MoS 2 domains are synthesized by chemical vapor deposition on SiO 2/Si substrate. Temperature dependent measurements on conductance and mobility show that transport is dominated by an electron charge trapping and thermal release process with very low carrier density and mobility. The effects of electronic irradiation are examined by exposing the film to electron beam in the scanning electron microscope in an ultrahigh vacuum environment. The irradiation process is found to significantly affect the mobility and the carriermore » density of the material, with the conductance showing a peculiar time-dependent relaxation behavior. It is suggested that the presence of defects in active MoS 2 layer and dielectric layer create charge trapping sites, and a multiple trapping and thermal release process dictates the transport and mobility characteristics. The electron beam irradiation promotes the formation of defects and impact the electrical properties of MoS 2. Finally, our study reveals the important roles of defects and the electron beam irradiation effects in the electronic properties of atomic layers of MoS 2.« less

a Moessbauer Effect and Fenske-Hall Molecular Orbital Study of the Electronic Properties of Organoiron Clusters.

NASA Astrophysics Data System (ADS)

Buhl, Margaret Linn

The electronic properties of trinuclear iron, tetranuclear iron butterfly, iron-cobalt, and iron-copper clusters have been studied experimentally at 78K by the Mossbauer effect and theoretically by Fenske-Hall molecular orbital calculations. The Mossbauer effect isomer shift is very sensitive to the differences in the iron s-electron densities in these clusters and, as expected, decreases as the sum of the iron 4s Mulliken population and the Clementi and Raimondi effective nuclear charge increases. The molecular orbital wave functions and the Mulliken atomic charges are used to calculate the electric field gradient at the metal nuclei and the iron Mossbauer effect quadrupole splittings. The valence contribution was found to be the major component of the electric field gradient in all the clusters studied. In general the calculated value of Delta E_ {Q} is larger than the observed value, as a result of neglect of the valence Sternheimer factor, R. The metal charge depends upon its electronegativity and upon the nature of its Lewis base ligands. The carbonyl ligand carbon charge becomes more positive as the metal electronegativity increases. The oxygen charge becomes more negative as the anionic cluster charge increases, and in so doing, yields the maximum anionic charge separation. The electronic properties of the terminal carbonyl ligands are similar to those of carbon monoxide, whereas the electronic properties of the bridging carbonyl ligands are similar to those of the carbonyl group found in aldehydes and ketones.

Diagnostics of pre-breakdown light emission in a helium coplanar barrier discharge: the presence of neutral bremsstrahlung

NASA Astrophysics Data System (ADS)

Navrátil, Zdeněk; Morávek, Tomáš; Ráheľ, Jozef; Čech, Jan; Lalinský, Ondřej; Trunec, David

2017-05-01

Weak light emission (˜10-3 of active discharge signal; average count rate ˜ 1 photon s-1 nm-1) associated with surface charge relaxation during the dark phase of a helium diffuse coplanar barrier discharge was studied by optical emission spectroscopy, using a technique of phase-resolved single photon counting. The optical emission spectra of the dark phase contained luminescent bands of the dielectrics used (Al2O3, AlN) and spectral lines from the gas constituents (OH*, {{{N}}}2* , {{{N}}}2+* , He*, He{}2* , O*). During the charge relaxation event, a broad continuum appeared in the optical emission spectra, consisting of bremsstrahlung radiation and amplified luminescence of the dielectric barrier. The analysis presented suggests that the bremsstrahlung radiation originated from slow electrons colliding with neutral helium atoms. The fitting procedure we developed reproduced well the observed shape of the continuum. Moreover, it provided a method for the determination of electric field strength in the discharge during this particular phase. The electric field reached 1 kV cm-1 during the charge relaxation event.

Mass spectra of neutral particles released during electrical breakdown of thin polymer films

NASA Technical Reports Server (NTRS)

Kendall, B. R. F.

1985-01-01

A special type of time-of-flight mass spectrometer triggered from the breakdown event was developed to study the composition of the neutral particle flux released during the electrical breakdown of polymer films problem. Charge is fed onto a metal-backed polymer surface by a movable smooth platinum contact. A slowly increasing potential from a high-impedance source is applied to the contact until breakdown occurs. The breakdown characteristics is made similar to those produced by an electron beam charging system operating at similar potentials. The apparatus showed that intense instantaneous fluxes of neutral particles are released from the sites of breakdown events. For Teflon FEP films of 50 and 75 microns thickness the material released consists almost entirely of fluorocarbon fragments, some of them having masses greater than 350 atomic mass units amu, while the material released from a 50 micron Kapton film consists mainly of light hydrocarbons with masses at or below 44 amu, with additional carbon monoxide and carbon dioxide. The apparatus is modified to allow electron beam charging of the samples.

Nitrogen-doped partially reduced graphene oxide rewritable nonvolatile memory.

PubMed

Seo, Sohyeon; Yoon, Yeoheung; Lee, Junghyun; Park, Younghun; Lee, Hyoyoung

2013-04-23

As memory materials, two-dimensional (2D) carbon materials such as graphene oxide (GO)-based materials have attracted attention due to a variety of advantageous attributes, including their solution-processability and their potential for highly scalable device fabrication for transistor-based memory and cross-bar memory arrays. In spite of this, the use of GO-based materials has been limited, primarily due to uncontrollable oxygen functional groups. To induce the stable memory effect by ionic charges of a negatively charged carboxylic acid group of partially reduced graphene oxide (PrGO), a positively charged pyridinium N that served as a counterion to the negatively charged carboxylic acid was carefully introduced on the PrGO framework. Partially reduced N-doped graphene oxide (PrGODMF) in dimethylformamide (DMF) behaved as a semiconducting nonvolatile memory material. Its optical energy band gap was 1.7-2.1 eV and contained a sp2 C═C framework with 45-50% oxygen-functionalized carbon density and 3% doped nitrogen atoms. In particular, rewritable nonvolatile memory characteristics were dependent on the proportion of pyridinum N, and as the proportion of pyridinium N atom decreased, the PrGODMF film lost memory behavior. Polarization of charged PrGODMF containing pyridinium N and carboxylic acid under an electric field produced N-doped PrGODMF memory effects that followed voltage-driven rewrite-read-erase-read processes.

QTAIM charge-charge flux-dipole flux interpretation of electronegativity and potential models of the fluorochloromethane mean dipole moment derivatives.

PubMed

Silva, Arnaldo F; da Silva, João V; Haiduke, R L A; Bruns, Roy E

2011-11-17

Infrared fundamental vibrational intensities and quantum theory atoms in molecules (QTAIM) charge-charge flux-dipole flux (CCFDF) contributions to the polar tensors of the fluorochloromethanes have been calculated at the QCISD/cc-pVTZ level. A root-mean-square error of 20.0 km mol(-1) has been found compared to an experimental error estimate of 14.4 and 21.1 km mol(-1) for MP2/6-311++G(3d,3p) results. The errors in the QCISD polar tensor elements and mean dipole moment derivatives are 0.059 e when compared with the experimental values. Both theoretical levels provide results showing that the dynamical charge and dipole fluxes provide significant contributions to the mean dipole moment derivatives and tend to be of opposite signs canceling one another. Although the experimental mean dipole moment derivative values suggest that all the fluorochloromethane molecules have electronic structures consistent with a simple electronegativity model with transferable atomic charges for their terminal atoms, the QTAIM/CCFDF models confirm this only for the fluoromethanes. Whereas the fluorine atom does not suffer a saturation effect in its capacity to drain electronic charge from carbon atoms that are attached to other fluorine and chlorine atoms, the zero flux electronic charge of the chlorine atom depends on the number and kind of the other substituent atoms. Both the QTAIM carbon charges (r = 0.990) and mean dipole moment derivatives (r = 0.996) are found to obey Siegbahn's potential model for carbon 1s electron ionization energies at the QCISD/cc-pVTZ level. The latter is a consequence of the carbon mean derivatives obeying the electronegativity model and not necessarily to their similarities with atomic charges. Atomic dipole contributions to the neighboring atom electrostatic potentials of the fluorochloromethanes are found to be of comparable size to the atomic charge contributions and increase the accuracy of Siegbahn's model for the QTAIM charge model results. Substitution effects of the hydrogen, fluorine, and chlorine atoms on the charge and dipole flux QTAIM contributions are found to be additive for the mean dipole derivatives of the fluorochloromethanes.

A high flux source of swift oxygen atoms

NASA Technical Reports Server (NTRS)

Fink, M.; Kohl, D. A.; Keto, J. W.; Antoniewicz, P.

1987-01-01

A source of swift oxygen atoms is described which has several unique features. A high current ion beam is produced by a microwave discharge, accelerated to 10 keV and the mass selected by a modified Du Pont 21-110 mass spectrometer. The O(+) beam exciting the mass spectrometer is focused into a rectangular shape with an energy spread of less than 1 eV. The next section of the machine decelerates the ion beam into a counterpropagating electron beam in order to minimize space charge effects. After deceleration, the ion beam intersects at 90 deg, a neutral oxygen atom beam, which via resonant charge exchange produces a mixture of O(+) and O. Any remaining O(+) are swept out of the beam by an electric field and differentially pumped away while the desired O beam, collimated by slits, impinges on the target. In situ monitoring of the target surface is done by X-ray photoelectron or Auger spectroscopy. Faraday cups provide flux measurements in the ion sections while the neutral flux is determined by a special torsion balance or by a quadrupole mass spectrometer specially adapted for swift atoms. While the vacuum from the source through the mass spectrometer is maintained by diffusion pumps, the rest of the machine is UHV.

Ionization equilibrium at the transition from valence-band to acceptor-band migration of holes in boron-doped diamond

NASA Astrophysics Data System (ADS)

Poklonski, N. A.; Vyrko, S. A.; Poklonskaya, O. N.; Kovalev, A. I.; Zabrodskii, A. G.

2016-06-01

A quasi-classical model of ionization equilibrium in the p-type diamond between hydrogen-like acceptors (boron atoms which substitute carbon atoms in the crystal lattice) and holes in the valence band (v-band) is proposed. The model is applicable on the insulator side of the insulator-metal concentration phase transition (Mott transition) in p-Dia:B crystals. The densities of the spatial distributions of impurity atoms (acceptors and donors) and of holes in the crystal are considered to be Poissonian, and the fluctuations of their electrostatic potential energy are considered to be Gaussian. The model accounts for the decrease in thermal ionization energy of boron atoms with increasing concentration, as well as for electrostatic fluctuations due to the Coulomb interaction limited to two nearest point charges (impurity ions and holes). The mobility edge of holes in the v-band is assumed to be equal to the sum of the threshold energy for diffusion percolation and the exchange energy of the holes. On the basis of the virial theorem, the temperature Tj is determined, in the vicinity of which the dc band-like conductivity of holes in the v-band is approximately equal to the hopping conductivity of holes via the boron atoms. For compensation ratio (hydrogen-like donor to acceptor concentration ratio) K ≈ 0.15 and temperature Tj, the concentration of "free" holes in the v-band and their jumping (turbulent) drift mobility are calculated. Dependence of the differential energy of thermal ionization of boron atoms (at the temperature 3Tj/2) as a function of their concentration N is calculated. The estimates of the extrapolated into the temperature region close to Tj hopping drift mobility of holes hopping from the boron atoms in the charge states (0) to the boron atoms in the charge states (-1) are given. Calculations based on the model show good agreement with electrical conductivity and Hall effect measurements for p-type diamond with boron atom concentrations in the range from 3 × 1017 to 3 × 1020 cm-3, i.e., up to the Mott transition. The model uses no fitting parameters.

Superior visible light hydrogen evolution of Janus bilayer junctions via atomic-level charge flow steering

NASA Astrophysics Data System (ADS)

Li, Jie; Zhan, Guangming; Yu, Ying; Zhang, Lizhi

2016-05-01

Although photocatalytic hydrogen evolution (PHE) is ideal for solar-to-fuel conversion, it remains challenging to construct a highly efficient PHE system by steering the charge flow in a precise manner. Here we tackle this challenge by assembling 1T MoS2 monolayers selectively and chemically onto (Bi12O17) end-faces of Bi12O17Cl2 monolayers to craft two-dimensional (2D) Janus (Cl2)-(Bi12O17)-(MoS2) bilayer junctions, a new 2D motif different from van der Waals heterostructure. Electrons and holes from visible light-irradiated Bi12O17Cl2 are directionally separated by the internal electric field to (Bi12O17) and (Cl2) end-faces, respectively. The separated electrons can further migrate to MoS2 via Bi-S bonds formed between (Bi12O17) and MoS2 monolayers. This atomic-level directional charge separation endows the Janus bilayers with ultralong carrier lifetime of 3,446 ns and hence a superior visible-light PHE rate of 33 mmol h-1 g-1. Our delineated Janus bilayer junctions on the basis of the oriented assembly of monolayers presents a new design concept to effectively steer the charge flow for PHE.

Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics.

PubMed

Chen, Wei; Shen, Jana K

2014-10-15

Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here, we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: (1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? (2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force-shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK(a) values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via cotitrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle mesh Ewald, considering the known artifacts due to charge-compensating background plasma. Copyright © 2014 Wiley Periodicals, Inc.

Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics †

PubMed Central

Chen, Wei; Shen, Jana K.

2014-01-01

Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: 1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? 2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK a values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via co-titrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle-mesh Ewald, considering the known artifacts due to charge-compensating background plasma. PMID:25142416

Integrated logic circuits using single-atom transistors

PubMed Central

Mol, J. A.; Verduijn, J.; Levine, R. D.; Remacle, F.

2011-01-01

Scaling down the size of computing circuits is about to reach the limitations imposed by the discrete atomic structure of matter. Reducing the power requirements and thereby dissipation of integrated circuits is also essential. New paradigms are needed to sustain the rate of progress that society has become used to. Single-atom transistors, SATs, cascaded in a circuit are proposed as a promising route that is compatible with existing technology. We demonstrate the use of quantum degrees of freedom to perform logic operations in a complementary-metal–oxide–semiconductor device. Each SAT performs multilevel logic by electrically addressing the electronic states of a dopant atom. A single electron transistor decodes the physical multivalued output into the conventional binary output. A robust scalable circuit of two concatenated full adders is reported, where by utilizing charge and quantum degrees of freedom, the functionality of the transistor is pushed far beyond that of a simple switch. PMID:21808050

Atomic layer deposition and properties of ZrO2/Fe2O3 thin films

PubMed Central

Seemen, Helina; Ritslaid, Peeter; Rähn, Mihkel; Tamm, Aile; Kukli, Kaupo; Kasikov, Aarne; Link, Joosep; Stern, Raivo; Dueñas, Salvador; Castán, Helena; García, Héctor

2018-01-01

Thin solid films consisting of ZrO2 and Fe2O3 were grown by atomic layer deposition (ALD) at 400 °C. Metastable phases of ZrO2 were stabilized by Fe2O3 doping. The number of alternating ZrO2 and Fe2O3 deposition cycles were varied in order to achieve films with different cation ratios. The influence of annealing on the composition and structure of the thin films was investigated. Additionally, the influence of composition and structure on electrical and magnetic properties was studied. Several samples exhibited a measurable saturation magnetization and most of the samples exhibited a charge polarization. Both phenomena were observed in the sample with a Zr/Fe atomic ratio of 2.0. PMID:29441257

Study on electrical defects level in single layer two-dimensional Ta2O5

NASA Astrophysics Data System (ADS)

Dahai, Li; Xiongfei, Song; Linfeng, Hu; Ziyi, Wang; Rongjun, Zhang; Liangyao, Chen; David, Wei Zhang; Peng, Zhou

2016-04-01

Two-dimensional atomic-layered material is a recent research focus, and single layer Ta2O5 used as gate dielectric in field-effect transistors is obtained via assemblies of Ta2O5 nanosheets. However, the electrical performance is seriously affected by electronic defects existing in Ta2O5. Therefore, spectroscopic ellipsometry is used to calculate the transition energies and corresponding probabilities for two different charged oxygen vacancies, whose existence is revealed by x-ray photoelectron spectroscopy analysis. Spectroscopic ellipsometry fitting also calculates the thickness of single layer Ta2O5, exhibiting good agreement with atomic force microscopy measurement. Nondestructive and noncontact spectroscopic ellipsometry is appropriate for detecting the electrical defects level of single layer Ta2O5. Project supported by the National Natural Science Foundation of China (Grant Nos. 11174058 and 61376093), the Fund from Shanghai Municipal Science and Technology Commission (Grant No. 13QA1400400), the National Science and Technology Major Project, China (Grant No. 2011ZX02707), and the Innovation Program of Shanghai Municipal Education Commission (Grant No. 12ZZ010).

Observation of extreme ultraviolet transitions in highly charged Ba{sup 16+} to Ba{sup 23+} ions with electron beam ion trap

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ali, S.; Shimizu, E.; Nakamura, N.

2016-03-15

We have investigated extreme ultraviolet emission from highly charged barium using a compact electron beam ion trap at the Tokyo EBIT laboratory. The spectra were recorded for several beam energies ranging from 440 to 740 eV, while keeping the electron beam current constant at 10 mA. Radiation from charge states Zr-like Ba{sup 16+} to As-like Ba{sup 23+} were recorded and identified by varying the electron beam energy across the ionization thresholds and comparing with calculated results. The calculations were performed with a detailed relativistic configuration interaction approach using the Flexible Atomic Code. Several new lines belonging to electric dipole transitions were observedmore » and identified.« less

Superconductivity in diamond.

PubMed

Ekimov, E A; Sidorov, V A; Bauer, E D; Mel'nik, N N; Curro, N J; Thompson, J D; Stishov, S M

2004-04-01

Diamond is an electrical insulator well known for its exceptional hardness. It also conducts heat even more effectively than copper, and can withstand very high electric fields. With these physical properties, diamond is attractive for electronic applications, particularly when charge carriers are introduced (by chemical doping) into the system. Boron has one less electron than carbon and, because of its small atomic radius, boron is relatively easily incorporated into diamond; as boron acts as a charge acceptor, the resulting diamond is effectively hole-doped. Here we report the discovery of superconductivity in boron-doped diamond synthesized at high pressure (nearly 100,000 atmospheres) and temperature (2,500-2,800 K). Electrical resistivity, magnetic susceptibility, specific heat and field-dependent resistance measurements show that boron-doped diamond is a bulk, type-II superconductor below the superconducting transition temperature T(c) approximately 4 K; superconductivity survives in a magnetic field up to Hc2(0) > or = 3.5 T. The discovery of superconductivity in diamond-structured carbon suggests that Si and Ge, which also form in the diamond structure, may similarly exhibit superconductivity under the appropriate conditions.

Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

NASA Astrophysics Data System (ADS)

Lee, Yongju; Kwon, Dae-Gyeon; Kim, Gunn; Kwon, Young-Kyun

We use ab intio density functional theory to investigate the adsorption properties of acetylsalicylic acid or aspirin on a (10, 0) carbon nanotube (CNT) and a (8, 0) triazine-based graphitic carbon nitride nanotube (CNNT). It is found that an aspirin molecule binds stronger to the CNNT with its adsorption energy of 0.67 eV than to the CNT with 0.51 eV. The stronger adsorption energy on the CNNT is ascribed to the high reactivity of its N atoms with high electron affinity. The CNNT exhibits local electric dipole moments, which cause strong charge redistribution in the aspirin molecule adsorbed on the CNNT than on the CNT. We also explore the influence of an external electric field on the adsorption properties of aspirin on these nanotubes by examining the modifications in their electronic band structures, partial densities of states, and charge distributions. It is found that an electric field applied along a particular direction induces aspirin molecular states in the in-gap region of the CNNT implying a potential application of aspirin detection.

Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G

2014-10-07

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley "bracelet" and "rod" test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, "Charge asymmetries in hydration of polar solutes," J. Phys. Chem. B 112, 2405-2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

PubMed Central

Bardhan, Jaydeep P.; Knepley, Matthew G.

2014-01-01

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry. PMID:25296776

Search for light scalar dark matter with atomic gravitational wave detectors

NASA Astrophysics Data System (ADS)

Arvanitaki, Asimina; Graham, Peter W.; Hogan, Jason M.; Rajendran, Surjeet; Van Tilburg, Ken

2018-04-01

We show that gravitational wave detectors based on a type of atom interferometry are sensitive to ultralight scalar dark matter. Such dark matter can cause temporal oscillations in fundamental constants with a frequency set by the dark matter mass and amplitude determined by the local dark matter density. The result is a modulation of atomic transition energies. We point out a new time-domain signature of this effect in a type of gravitational wave detector that compares two spatially separated atom interferometers referenced by a common laser. Such a detector can improve on current searches for electron-mass or electric-charge modulus dark matter by up to 10 orders of magnitude in coupling, in a frequency band complementary to that of other proposals. It demonstrates that this class of atomic sensors is qualitatively different from other gravitational wave detectors, including those based on laser interferometry. By using atomic-clock-like interferometers, laser noise is mitigated with only a single baseline. These atomic sensors can thus detect scalar signals in addition to tensor signals.

New fermionic dark matters, extended Standard Model and cosmic rays

NASA Astrophysics Data System (ADS)

Hwang, Jae-Kwang

2017-08-01

Three generations of leptons and quarks correspond to the lepton charges (LCs) in this work. Then, the leptons have the electric charges (ECs) and LCs. The quarks have the ECs, LCs and color charges (CCs). Three heavy leptons and three heavy quarks are introduced to make the missing third flavor of EC. Then the three new particles which have the ECs are proposed as the bastons (dark matters) with the rest masses of 26.121 eV/c2, 42.7 GeV/c2 and 1.9 × 1015 eV/c2. These new particles are applied to explain the origins of the astrophysical observations like the ultra-high energy cosmic rays and supernova 1987A anti-neutrino data. It is concluded that the 3.5 keV X-ray peak observed from the cosmic X-ray background spectra is originated not from the pair annihilations of the dark matters but from the X-ray emission of the Q1 baryon atoms which are similar in the atomic structure to the hydrogen atom. The presence of the 3.5 keV cosmic X-ray supports the presence of the Q1 quark with the EC of -4/3. New particles can be indirectly seen from the astrophysical observations like the cosmic ray and cosmic gamma ray. In this work, the systematic quantized charges of EC, LC and CC for the elementary particles are used to consistently explain the decay and reaction schemes of the elementary particles. Also, the strong, weak and dark matter forces are consistently explained.

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

PubMed

Ionescu, Crina-Maria; Sehnal, David; Falginella, Francesco L; Pant, Purbaj; Pravda, Lukáš; Bouchal, Tomáš; Svobodová Vařeková, Radka; Geidl, Stanislav; Koča, Jaroslav

2015-01-01

Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites. This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form. Due to high customizability and speed, easy streamlining and the unified platform for calculation and analysis, ACC caters to all fields of life sciences, from drug design to nanocarriers. ACC is freely available via the Internet at http://ncbr.muni.cz/ACC.

Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

1993-01-01

The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

Electric and Magnetic Interactions

NASA Astrophysics Data System (ADS)

Chabay, Ruth W.; Sherwood, Bruce A.

1994-08-01

The curriculum has been restructured so that students will have the necessary fundamental understanding of charges and fields before going on to more complex issues. Qualitative reasoning and quantitative analysis are discussed equally in order to provide a meaningful conceptual framework within which the quantitative work makes more sense. Atomic-level analysis is stressed and electrostatics and circuits are unified. Desktop experiments can be conducted at home or in the classroom and are tightly integrated with the theoretical treatment.

Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates

NASA Astrophysics Data System (ADS)

Stefańska, Patrycja

2017-01-01

In this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ M 1 →E 2) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 ⩽ Z ⩽ 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid for an arbitrary discrete energy eigenstate. In this work we provide 30 tables with the values of χ M 1 →E 2 for the ground state, and also for the first, the second and the third set of excited states (i.e.: 2s1/2, 2p1/2, 2p3/2, 3s1/2, 3p1/2, 3p3/2, 3d3/2, 3d5/2, 4s1/2, 4p1/2, 4p3/2, 4d3/2, 4d5/2, 4f5/2 and 4f7/2) of the relativistic hydrogenlike atoms. The value of the inverse of the fine-structure constant used in the calculations is α-1 = 137.035999139, and was taken from CODATA 2014.

Quantitative nanoscale electrostatics of viruses.

PubMed

Hernando-Pérez, M; Cartagena-Rivera, A X; Lošdorfer Božič, A; Carrillo, P J P; San Martín, C; Mateu, M G; Raman, A; Podgornik, R; de Pablo, P J

2015-11-07

Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed ϕ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material.

Derivation of Poisson and Nernst-Planck equations in a bath and channel from a molecular model.

PubMed

Schuss, Z; Nadler, B; Eisenberg, R S

2001-09-01

Permeation of ions from one electrolytic solution to another, through a protein channel, is a biological process of considerable importance. Permeation occurs on a time scale of micro- to milliseconds, far longer than the femtosecond time scales of atomic motion. Direct simulations of atomic dynamics are not yet possible for such long-time scales; thus, averaging is unavoidable. The question is what and how to average. In this paper, we average a Langevin model of ionic motion in a bulk solution and protein channel. The main result is a coupled system of averaged Poisson and Nernst-Planck equations (CPNP) involving conditional and unconditional charge densities and conditional potentials. The resulting NP equations contain the averaged force on a single ion, which is the sum of two components. The first component is the gradient of a conditional electric potential that is the solution of Poisson's equation with conditional and permanent charge densities and boundary conditions of the applied voltage. The second component is the self-induced force on an ion due to surface charges induced only by that ion at dielectric interfaces. The ion induces surface polarization charge that exerts a significant force on the ion itself, not present in earlier PNP equations. The proposed CPNP system is not complete, however, because the electric potential satisfies Poisson's equation with conditional charge densities, conditioned on the location of an ion, while the NP equations contain unconditional densities. The conditional densities are closely related to the well-studied pair-correlation functions of equilibrium statistical mechanics. We examine a specific closure relation, which on the one hand replaces the conditional charge densities by the unconditional ones in the Poisson equation, and on the other hand replaces the self-induced force in the NP equation by an effective self-induced force. This effective self-induced force is nearly zero in the baths but is approximately equal to the self-induced force in and near the channel. The charge densities in the NP equations are interpreted as time averages over long times of the motion of a quasiparticle that diffuses with the same diffusion coefficient as that of a real ion, but is driven by the averaged force. In this way, continuum equations with averaged charge densities and mean-fields can be used to describe permeation through a protein channel.

Identification of potential locations of electric vehicle supply equipment

NASA Astrophysics Data System (ADS)

Brooker, R. Paul; Qin, Nan

2015-12-01

Proper placement of electric vehicle supply equipment (charging stations) requires an understanding of vehicle usage patterns. Using data from the National Household Travel Survey on vehicle mileage and destination patterns, analyses were performed to determine electric vehicles' charging needs, as a function of battery size and state of charge. This paper compares electric vehicle charging needs with Department of Energy electric vehicle charging data from real-world charging infrastructure. By combining the electric vehicles charging needs with charging data from real-world applications, locations with high electric vehicle charging likelihood are identified.

Experimental Evidence for Space-Charge Effects between Ions of the Same Mass-to-Charge in Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry

PubMed Central

Wong, Richard L.; Amster, I. Jonathan

2009-01-01

It is often stated that ions of the same mass-to-charge do not induce space-charge frequency shifts among themselves in an ion cyclotron resonance mass spectrometry measurement. Here, we demonstrate space-charge induced frequency shifts for ions of a single mass-to-charge. The monoisotopic atomic ion, Cs+, was used for this study. The measured frequency is observed to decrease linearly with an increase in the number of ions, as has been reported previously for space-charge effects between ions of different mass-to-charge. The frequency shift between ions of the same m/z value are compared to that induced between ions of different m/z value, and is found to be 7.5 times smaller. Control experiments were performed to ensure that the observed space-charge effects are not artifacts of the measurement or of experimental design. The results can be rationalized by recognizing that the electric forces between ions in a magnetic field conform to the weak form of the Newton's third law, where the action and reaction forces do not cancel exactly. PMID:19562102

Controlling the electric charge of gold nanoplatelets on an insulator by field emission nc-AFM

NASA Astrophysics Data System (ADS)

Baris, Bulent; Alchaar, Mohanad; Prasad, Janak; Gauthier, Sébastien; Dujardin, Erik; Martrou, David

2018-03-01

Charging of 2D Au nanoplatelets deposited on an insulating SiO2 substrate to or from the tip of a non-contact atomic force microscope (nc-AFM) is demonstrated. Charge transfer is controlled by monitoring the resonance frequency shift Δf(V) during the bias voltage ramp V applied to the tip-back electrode junction. The onset of charge transfer is revealed by a transition from a capacitive parabolic behavior to a constant Δf(V) region for both polarities. An analytical model, based on charging by electron field emission, shows that the field-emitted current saturates shortly after the onset of the charging, due to the limiting effect of the charge-induced rise of the Au platelet potential. The value of this current plateau depends only on the rate of the bias voltage ramp and on the value of the platelet/SiO2/back electrode capacitance. This analysis is confirmed by numerical simulations based on a virtual nc-AFM model that faithfully matches the experimental data. Our charging protocol could be used to tune the potential of the platelets at the single charge level.

Influence of Gas Adsorption and Gold Nanoparticles on the Electrical Properties of CVD-Grown MoS2 Thin Films.

PubMed

Cho, Yunae; Sohn, Ahrum; Kim, Sujung; Hahm, Myung Gwan; Kim, Dong-Ho; Cho, Byungjin; Kim, Dong-Wook

2016-08-24

Molybdenum disulfide (MoS2) has increasingly attracted attention from researchers and is now one of the most intensively explored atomic-layered two-dimensional semiconductors. Control of the carrier concentration and doping type of MoS2 is crucial for its application in electronic and optoelectronic devices. Because the MoS2 layers are atomically thin, their transport characteristics may be very sensitive to ambient gas adsorption and the resulting charge transfer. We investigated the influence of the ambient gas (N2, H2/N2, and O2) choice on the resistance (R) and surface work function (WF) of trilayer MoS2 thin films grown via chemical vapor deposition. We also studied the electrical properties of gold (Au)-nanoparticle (NP)-coated MoS2 thin films; their R value was found to be 2 orders of magnitude smaller than that for bare samples. While the WF largely varied for each gas, R was almost invariant for both the bare and Au-NP-coated samples regardless of which gas was used. Temperature-dependent transport suggests that variable range hopping is the dominant mechanism for electrical conduction for bare and Au-NP-coated MoS2 thin films. The charges transferred from the gas adsorbates might be insufficient to induce measurable R change and/or be trapped in the defect states. The smaller WF and larger localization length of the Au-NP-coated sample, compared with the bare sample, suggest that more carriers and less defects enhanced conduction in MoS2.

Laser-driven atomic-probe-beam diagnostics

NASA Astrophysics Data System (ADS)

Knyazev, B. A.; Greenly, J. B.; Hammer, D. A.

2000-12-01

A new laser-driven atomic-probe-beam diagnostic (LAD) is proposed for local, time-resolved measurements of electric field and ion dynamics in the accelerating gap of intense ion beam diodes. LAD adds new features to previous Stark-shift diagnostics which have been progressively developed in several laboratories, from passive observation of Stark effect on ion species or fast (charge-exchanged) neutrals present naturally in diodes, to active Stark atomic spectroscopy (ASAS) in which selected probe atoms were injected into the gap and excited to suitable states by resonant laser radiation. The LAD scheme is a further enhancement of ASAS in which the probe atoms are also used as a local (laser-ionized) ion source at an instant of time. Analysis of the ion energy and angular distribution after leaving the gap enables measurement, at the chosen ionization location in the gap, of both electrostatic potential and the development of ion divergence. Calculations show that all of these quantities can be measured with sub-mm and ns resolution. Using lithium or sodium probe atoms, fields from 0.1 to 10 MV/cm can be measured.

A Technology-Enhanced Unit of Modeling Static Electricity: Integrating scientific explanations and everyday observations

NASA Astrophysics Data System (ADS)

Shen, Ji; Linn, Marcia C.

2011-08-01

What trajectories do students follow as they connect their observations of electrostatic phenomena to atomic-level visualizations? We designed an electrostatics unit, using the knowledge integration framework to help students link observations and scientific ideas. We analyze how learners integrate ideas about charges, charged particles, energy, and observable events. We compare learning enactments in a typical school and a magnet school in the USA. We use pre-tests, post-tests, embedded notes, and delayed post-tests to capture the trajectories of students' knowledge integration. We analyze how visualizations help students grapple with abstract electrostatics concepts such as induction. We find that overall students gain more sophisticated ideas. They can interpret dynamic, interactive visualizations, and connect charge- and particle-based explanations to interpret observable events. Students continue to have difficulty in applying the energy-based explanation.

Fundamentals of Physics, Part 3 (Chapters 22-33)

NASA Astrophysics Data System (ADS)

Halliday, David; Resnick, Robert; Walker, Jearl

2004-03-01

Chapter 21. Electric Charge. Why do video monitors in surgical rooms increase the risk of bacterial contamination? 21-1 What Is Physics? 21-2 Electric Charge. 21-3 Conductors and Insulators. 21-4 Coulomb's Law. 21-5 Charge Is Quantized. 21-6 Charge Is Conserved. Review & Summary. Questions. Problems. Chapter 22. Electric Fields. What causes sprites, those brief .ashes of light high above lightning storms? 22-1 What Is Physics? 22-2 The Electric Field. 22-3 Electric Field Lines. 22-4 The Electric Field Due to a Point Charge. 22-5 The Electric Field Due to an Electric Dipole. 22-6 The Electric Field Due to a Line of Charge. 22-7 The Electric Field Due to a Charged Disk. 22-8 A Point Charge in an Electric Field. 22-9 A Dipole in an Electric Field. Review & Summary. Questions. Problems. Chapter 23. Gauss' Law. How can lightning harm you even if it do es not strike you? 23-1 What Is Physics? 23-2 Flux. 23-3 Flux of an Electric Field. 23-4 Gauss' Law. 23-5 Gauss' Law and Coulomb's Law. 23-6 A Charged Isolated Conductor. 23-7 Applying Gauss' Law: Cylindrical Symmetry. 23-8 Applying Gauss' Law: Planar Symmetry. 23-9 Applying Gauss' Law: Spherical Symmetry. Review & Summary. Questions. Problems. Chapter 24. Electric Potential. What danger does a sweater pose to a computer? 24-1 What Is Physics? 24-2 Electric Potential Energy. 24-3 Electric Potential. 24-4 Equipotential Surfaces. 24-5 Calculating the Potential from the Field. 24-6 Potential Due to a Point Charge. 24-7 Potential Due to a Group of Point Charges. 24-8 Potential Due to an Electric Dipole. 24-9 Potential Due to a Continuous Charge Distribution. 24-10 Calculating the Field from the Potential. 24-11 Electric Potential Energy of a System of Point Charges. 24-12 Potential of a Charged Isolated Conductor. Review & Summary. Questions. Problems. Chapter 25. Capacitance. How did a fire start in a stretcher being withdrawn from an oxygen chamber? 25-1 What Is Physics? 25-2 Capacitance. 25-3 Calculating the Capacitance. 25-4 Capacitors in Parallel and in Series. 25-5 Energy Stored in an Electric Field. 25-6 Capacitor with a Dielectric. 25-7 Dielectrics: An Atomic View. 25-8 Dielectrics and Gauss' Law. Review & Summary. Questions. Problems. Chapter 26. Current and Resistance. What precaution should you take if caught outdoors during a lightning storm? 26-1 What Is Physics? 26-2 Electric Current. 26-3 Current Density. 26-4 Resistance and Resistivity. 26-5 Ohm's Law. 26-6 A Microscopic View of Ohm's Law. 26-7 Power in Electric Circuits. 26-8 Semiconductors. 26-9 Superconductors. Review & Summary. Questions. Problems. Chapter 27. Circuits. How can a pit crew avoid a fire while fueling a charged race car? 27-1 What Is Physics? 27-2 "Pumping" Charges. 27-3 Work, Energy, and Emf. 27-4 Calculating the Current in a Single-Loop Circuit. 27-5 Other Single-Loop Circuits. 27-6 Potential Difference Between Two Points. 27-7 Multiloop Circuits. 27-8 The Ammeter and the Voltmeter. 27-9 RC Circuits. Review & Summary. Questions. Problems. Chapter 28. Magnetic Fields. How can a beam of fast neutrons, which are electrically neutral, be produced in a hospital to treat cancer patients? 28-1 What Is Physics? 28-2 What Produces a Magnetic Field? 28-3 The Definition of 736 :B. 28-4 Crossed Fields: Discovery of the Electron . 28-5 Crossed Fields: The Hall Effect. 28-6 A Circulating Charged Particle. 28-7 Cyclotrons and Synchrotrons. 28-8 Magnetic Force on a Current-Carrying Wire. 28-9 Torque on a Current Loop. 28-10 The Magnetic Dipole Moment. Review & Summary. Questions. Problems. Chapter 29. Magnetic Fields Due to Currents. How can the human brain produce a detectable magnetic field without any magnetic material? 29-1 What Is Physics? 29-2 Calculating the Magnetic Field Due to a Current. 29-3 Force Between Two Parallel Currents. 29-4 Ampere's Law. 29-5 Solenoids and Toroids. 29-6 A Current-Carrying Coil as a Magnetic Dipole. Review & Summary. Questions. Problems. Chapter 30. Induction and Inductance. How can the magnetic .eld used in an MRI scan cause a patient to be burned? 30-1 What Is Physics? 30-2 Two Experiments. 30-3 Faraday's Law of Induction. 30-4 Lenz's Law. 30-5 Induction and Energy Transfers. 30-6 Induced Electric Fields. 30-7 Inductors and Inductance. 30-8 Self-Induction. 30-9 RL Circuits. 30-10 Energy Stored in a Magnetic Field. 30-11 Energy Density of a Magnetic Field. 30-12 Mutual Induction. Review & Summary. Questions. Problems. Chapter 31. Electromagnetic Oscillations and Alternating Current. How did a solar eruption knock out the power-grid system of Quebec? 31-1 What Is Physics? 31-2 LC Oscillations, Qualitatively. 31-3 The Electrical-Mechanical Analogy. 31-4 LC Oscillations, Quantitatively. 31-5 Damped Oscillations in an RLC Circuit. 31-6 Alternating Current. 31-7 Forced Oscillations. 31-8 Three Simple Circuits. 31-9 The Series RLC Circuit. 31-10 Power in Alternating-Current Circuits. 31-11 Transformers. Review & Summary. Questions. Problems. Chapter 32. Maxwell's Equations; Magnetism of Matter. How can a mural painting record the direction of Earth's magnetic field? 32-1 What Is Physics? 32-2 Gauss' Law for Magnetic Fields. 32-3 Induced Magnetic Fields. 32-4 Displacement Current. 32-5 Maxwell's Equations. 32-6 Magnets. 32-7 Magnetism and Electrons. 32-8 Magnetic Materials. 32-9 Diamagnetism. 32-10 Paramagnetism. 32-11 Ferromagnetism. Review & Summary. Questions. Problems. Appendices. A. The International System of Units (SI). B. Some Fundamental Constants of Physics. C. Some Astronomical Data. D. Conversion Factors. E. Mathematical Formulas. F. Properties of the Elements. G. Periodic Table of the Elements. Answers to Checkpoints and Odd-Numbered Questions and Problems. Index.

External electric field driving the ultra-low thermal conductivity of silicene.

PubMed

Qin, Guangzhao; Qin, Zhenzhen; Yue, Sheng-Ying; Yan, Qing-Bo; Hu, Ming

2017-06-01

The manipulation of thermal transport is in increasing demand as heat transfer plays a critical role in a wide range of practical applications, such as efficient heat dissipation in nanoelectronics and heat conduction hindering in solid-state thermoelectrics. It is well established that the thermal transport in semiconductors and insulators (phonons) can be effectively modulated by structure engineering or materials processing. However, almost all the existing approaches involve altering the original atomic structure of materials, which would be hindered due to either irreversible structure change or limited tunability of thermal conductivity. Motivated by the inherent relationship between phonon behavior and interatomic electrostatic interaction, we comprehensively investigate the effect of external electric field, a widely used gating technique in modern electronics, on the lattice thermal conductivity (κ). Taking two-dimensional silicon (silicene) as a model, we demonstrate that by applying an electric field (E z = 0.5 V Å -1 ) the κ of silicene can be reduced to a record low value of 0.091 W m -1 K -1 , which is more than two orders of magnitude lower than that without an electric field (19.21 W m -1 K -1 ) and is even comparable to that of the best thermal insulation materials. Fundamental insights are gained from observing the electronic structures. With an electric field applied, due to the screened potential resulting from the redistributed charge density, the interactions between silicon atoms are renormalized, leading to phonon renormalization and the modulation of phonon anharmonicity through electron-phonon coupling. Our study paves the way for robustly tuning phonon transport in materials without altering the atomic structure, and would have significant impact on emerging applications, such as thermal management, nanoelectronics and thermoelectrics.

Electrical Characterization of Irradiated Semiconducting Amorphous Hydrogenated Boron Carbide

NASA Astrophysics Data System (ADS)

Peterson, George Glenn

Semiconducting amorphous partially dehydrogenated boron carbide has been explored as a neutron voltaic for operation in radiation harsh environments, such as on deep space satellites/probes. A neutron voltaic device could also be used as a solid state neutron radiation detector to provide immediate alerts for radiation workers/students, as opposed to the passive dosimetry badges utilized today. Understanding how the irradiation environment effects the electrical properties of semiconducting amorphous partially dehydrogenated boron carbide is important to predicting the stability of these devices in operation. p-n heterojunction diodes were formed from the synthesis of semiconducting amorphous partially dehydrogenated boron carbide on silicon substrates through the use of plasma enhanced chemical vapor deposition (PECVD). Many forms of structural and electrical measurements and analysis have been performed on the p-n heterojunction devices as a function of both He+ ion and neutron irradiation including: transmission electron microscopy (TEM), selected area electron diffraction (SAED), current versus voltage I(V), capacitance versus voltage C(V), conductance versus frequency G(f), and charge carrier lifetime (tau). In stark contrast to nearly all other electronic devices, the electrical performance of these p-n heterojunction diodes improved with irradiation. This is most likely the result of bond defect passivation and resolution of degraded icosahedral based carborane structures (icosahedral molecules missing a B, C, or H atom(s)).

Geant4 Simulations for the Radon Electric Dipole Moment Search at TRIUMF

NASA Astrophysics Data System (ADS)

Rand, Evan; Bangay, Jack; Bianco, Laura; Dunlop, Ryan; Finlay, Paul; Garrett, Paul; Leach, Kyle; Phillips, Andrew; Svensson, Carl; Sumithrarachchi, Chandana; Wong, James

2010-11-01

The existence of a permanent electric dipole moment (EDM) requires the violation of time-reversal symmetry (T) or, equivalently, the violation of charge conjugation C and parity P (CP). Although no particle EDM has yet been found, current theories beyond the Standard Model, e.g. multiple-Higgs theories, left-right symmetry, and supersymmetry, predict EDMs within current experimental reach. In fact, present limits on the EDMs of the neutron, electron and ^199Hg atom have significantly reduced the parameter spaces of these models. The measurement of a non-zero EDM would be a direct measurement of the violation of time-reversal symmetry, and would represent a clear signal of new physics beyond the Standard Model. Recent theoretical calculations predict large enhancements in the atomic EDMs for atoms with octupole-deformed nuclei, making odd-A Rn isotopes prime candidates for the EDM search. The Geant4 simulations presented here are essential for the development towards an EDM measurement. They provide an accurate description of γ-ray scattering and backgrounds in the experimental apparatus, and are being used to study the overall sensitivity of the RnEDM experiment at TRIUMF in Vancouver, B.C.

Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs)

NASA Astrophysics Data System (ADS)

Sato, Nobuya; Akashi, Ryosuke; Tsuneyuki, Shinji

2017-07-01

A series of unsynthesized perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs) are investigated by the density functional calculations. These oxyhydrides are stable in the sense of the formation energies for some possible synthesis reactions. They are crystallized into quite similar crystal structures with the long c-axis, and the corner-sharing TiO4H2 octahedra of the ideal perovskite-type structure are deformed into the 5-fold coordinated titanium atoms with the OH plane and the apical oxygen atoms. All of these oxyhydrides exhibit two-dimensional electronic states at the valence band maximum characterized by the in-plane oxygen 2p and the hydrogen 1s orbitals. While the c-axis becomes short as the ionic radius of the A atom becomes small and the two-dimensional characteristics are weakened, the electronic state at the valence band maximum is still characterized as the O-H in-plane state. Additionally, the Born effective charge tensors, spontaneous electric polarizations, dielectric tensors, and piezoelectric tensors are evaluated. It is found that the spontaneous electric polarizations of these oxyhydrides are much larger than that of tetragonal BaTiO3.

Charging Guidance of Electric Taxis Based on Adaptive Particle Swarm Optimization

PubMed Central

Niu, Liyong; Zhang, Di

2015-01-01

Electric taxis are playing an important role in the application of electric vehicles. The actual operational data of electric taxis in Shenzhen, China, is analyzed, and, in allusion to the unbalanced time availability of the charging station equipment, the electric taxis charging guidance system is proposed basing on the charging station information and vehicle information. An electric taxis charging guidance model is established and guides the charging based on the positions of taxis and charging stations with adaptive mutation particle swarm optimization. The simulation is based on the actual data of Shenzhen charging stations, and the results show that electric taxis can be evenly distributed to the appropriate charging stations according to the charging pile numbers in charging stations after the charging guidance. The even distribution among the charging stations in the area will be achieved and the utilization of charging equipment will be improved, so the proposed charging guidance method is verified to be feasible. The improved utilization of charging equipment can save public charging infrastructure resources greatly. PMID:26236770

Charging Guidance of Electric Taxis Based on Adaptive Particle Swarm Optimization.

PubMed

Niu, Liyong; Zhang, Di

2015-01-01

Electric taxis are playing an important role in the application of electric vehicles. The actual operational data of electric taxis in Shenzhen, China, is analyzed, and, in allusion to the unbalanced time availability of the charging station equipment, the electric taxis charging guidance system is proposed basing on the charging station information and vehicle information. An electric taxis charging guidance model is established and guides the charging based on the positions of taxis and charging stations with adaptive mutation particle swarm optimization. The simulation is based on the actual data of Shenzhen charging stations, and the results show that electric taxis can be evenly distributed to the appropriate charging stations according to the charging pile numbers in charging stations after the charging guidance. The even distribution among the charging stations in the area will be achieved and the utilization of charging equipment will be improved, so the proposed charging guidance method is verified to be feasible. The improved utilization of charging equipment can save public charging infrastructure resources greatly.

Electrical properties of Si-Si interfaces obtained by room temperature covalent wafer bonding

NASA Astrophysics Data System (ADS)

Jung, A.; Zhang, Y.; Arroyo Rojas Dasilva, Y.; Isa, F.; von Känel, H.

2018-02-01

We study covalent bonds between p-doped Si wafers (resistivity ˜10 Ω cm) fabricated on a recently developed 200 mm high-vacuum system. Oxide- and void free interfaces were obtained by argon (Ar) or neon (Ne) sputtering prior to wafer bonding at room temperature. The influence of the sputter induced amorphous Si layer at the bonding interface on the electrical behavior is accessed with temperature-dependent current-voltage measurements. In as-bonded structures, charge transport is impeded by a potential barrier of 0.7 V at the interface with thermionic emission being the dominant charge transport mechanism. Current-voltage characteristics are found to be asymmetric which can tentatively be attributed to electric dipole formation at the interface as a result of the time delay between the surface preparation of the two bonding partners. Electron beam induced current measurements confirm the corresponding asymmetric double Schottky barrier like band-alignment. Moreover, we demonstrate that defect annihilation at a low temperature of 400 °C increases the electrical conductivity by up to three orders of magnitude despite the lack of recrystallization of the amorphous layer. This effect is found to be more pronounced for Ne sputtered surfaces which is attributed to the lighter atomic mass compared to Ar, inducing weaker lattice distortions during the sputtering.

Direct electrical control of IgG conformation and functional activity at surfaces

NASA Astrophysics Data System (ADS)

Ghisellini, Paola; Caiazzo, Marialuisa; Alessandrini, Andrea; Eggenhöffner, Roberto; Vassalli, Massimo; Facci, Paolo

2016-11-01

We have devised a supramolecular edifice involving His-tagged protein A and antibodies to yield surface immobilized, uniformly oriented, IgG-type, antibody layers with Fab fragments exposed off an electrode surface. We demonstrate here that we can affect the conformation of IgGs, likely pushing/pulling electrostatically Fab fragments towards/from the electrode surface. A potential difference between electrode and solution acts on IgGs’ charged aminoacids modulating the accessibility of the specific recognition regions of Fab fragments by antigens in solution. Consequently, antibody-antigen affinity is affected by the sign of the applied potential: a positive potential enables an effective capture of antigens; a negative one pulls the fragments towards the electrode, where steric hindrance caused by neighboring molecules largely hampers the capture of antigens. Different experimental techniques (electrochemical quartz crystal microbalance, electrochemical impedance spectroscopy, fluorescence confocal microscopy and electrochemical atomic force spectroscopy) were used to evaluate binding kinetics, surface coverage, effect of the applied electric field on IgGs, and role of charged residues on the phenomenon described. These findings expand the concept of electrical control of biological reactions and can be used to gate electrically specific recognition reactions with impact in biosensors, bioactuators, smart biodevices, nanomedicine, and fundamental studies related to chemical reaction kinetics.

Experimental validation of calculated atomic charges in ionic liquids

NASA Astrophysics Data System (ADS)

Fogarty, Richard M.; Matthews, Richard P.; Ashworth, Claire R.; Brandt-Talbot, Agnieszka; Palgrave, Robert G.; Bourne, Richard A.; Vander Hoogerstraete, Tom; Hunt, Patricia A.; Lovelock, Kevin R. J.

2018-05-01

A combination of X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy has been used to provide an experimental measure of nitrogen atomic charges in nine ionic liquids (ILs). These experimental results are used to validate charges calculated with three computational methods: charges from electrostatic potentials using a grid-based method (ChelpG), natural bond orbital population analysis, and the atoms in molecules approach. By combining these results with those from a previous study on sulfur, we find that ChelpG charges provide the best description of the charge distribution in ILs. However, we find that ChelpG charges can lead to significant conformational dependence and therefore advise that small differences in ChelpG charges (<0.3 e) should be interpreted with care. We use these validated charges to provide physical insight into nitrogen atomic charges for the ILs probed.

Demonstration of asymmetric electron conduction in pseudosymmetrical photosynthetic reaction centre proteins in an electrical circuit

PubMed Central

Kamran, Muhammad; Friebe, Vincent M.; Delgado, Juan D.; Aartsma, Thijs J.; Frese, Raoul N.; Jones, Michael R.

2015-01-01

Photosynthetic reaction centres show promise for biomolecular electronics as nanoscale solar-powered batteries and molecular diodes that are amenable to atomic-level re-engineering. In this work the mechanism of electron conduction across the highly tractable Rhodobacter sphaeroides reaction centre is characterized by conductive atomic force microscopy. We find, using engineered proteins of known structure, that only one of the two cofactor wires connecting the positive and negative termini of this reaction centre is capable of conducting unidirectional current under a suitably oriented bias, irrespective of the magnitude of the bias or the applied force at the tunnelling junction. This behaviour, strong functional asymmetry in a largely symmetrical protein–cofactor matrix, recapitulates the strong functional asymmetry characteristic of natural photochemical charge separation, but it is surprising given that the stimulus for electron flow is simply an externally applied bias. Reasons for the electrical resistance displayed by the so-called B-wire of cofactors are explored. PMID:25751412

Demonstration of asymmetric electron conduction in pseudosymmetrical photosynthetic reaction centre proteins in an electrical circuit.

PubMed

Kamran, Muhammad; Friebe, Vincent M; Delgado, Juan D; Aartsma, Thijs J; Frese, Raoul N; Jones, Michael R

2015-03-09

Photosynthetic reaction centres show promise for biomolecular electronics as nanoscale solar-powered batteries and molecular diodes that are amenable to atomic-level re-engineering. In this work the mechanism of electron conduction across the highly tractable Rhodobacter sphaeroides reaction centre is characterized by conductive atomic force microscopy. We find, using engineered proteins of known structure, that only one of the two cofactor wires connecting the positive and negative termini of this reaction centre is capable of conducting unidirectional current under a suitably oriented bias, irrespective of the magnitude of the bias or the applied force at the tunnelling junction. This behaviour, strong functional asymmetry in a largely symmetrical protein-cofactor matrix, recapitulates the strong functional asymmetry characteristic of natural photochemical charge separation, but it is surprising given that the stimulus for electron flow is simply an externally applied bias. Reasons for the electrical resistance displayed by the so-called B-wire of cofactors are explored.

Direct observation of the leakage current in epitaxial diamond Schottky barrier devices by conductive-probe atomic force microscopy and Raman imaging

NASA Astrophysics Data System (ADS)

Alvarez, J.; Boutchich, M.; Kleider, J. P.; Teraji, T.; Koide, Y.

2014-09-01

The origin of the high leakage current measured in several vertical-type diamond Schottky devices is conjointly investigated by conducting probe atomic force microscopy and confocal micro-Raman/photoluminescence imaging analysis. Local areas characterized by a strong decrease of the local resistance (5-6 orders of magnitude drop) with respect to their close surrounding have been identified in several different regions of the sample surface. The same local areas, also referenced as electrical hot-spots, reveal a slightly constrained diamond lattice and three dominant Raman bands in the low-wavenumber region (590, 914 and 1040 cm-1). These latter bands are usually assigned to the vibrational modes involving boron impurities and its possible complexes that can electrically act as traps for charge carriers. Local current-voltage measurements performed at the hot-spots point out a trap-filled-limited current as the main conduction mechanism favouring the leakage current in the Schottky devices.

Transparent, Weakly Conductive Films for Space Applications

NASA Technical Reports Server (NTRS)

Griffin, John; Morgan, Ashraf; Hambourger, Paul D.

2004-01-01

Electrically insulating spacecraft surfaces are vulnerable to nonuniform charge buildup due to particles emitted by the sun. On Mars, insulating surfaces of exploration vehicles and structures will be affected by dust coatings possibly held in place by triboelectric surface charge. Application of a conductive film may be a solution to the charging problem, but the coating must be highly transparent if used on solar panels, lenses, etc. Sheet resistivity requirements depend on the application and are in the range 10(exp 2) - 10(exp 8) ohms/square. Co-deposited indium tin oxide (ITO) and MgF2 is promising, with high transparency, tailorable electrical properties, and durability to atomic oxygen. Due to ITO's relatively narrow bandgap (approximately 3.5 eV), the film might absorb enough ultraviolet to protect polymeric substrates. Recent work on dual-magnetron-sputtered ITO-MgF2 showed that a variety of polymeric substrates can be coated at room temperature. However, the sheet resistivity is very sensitive to composition, suggestive of a percolation transition. This could be a serious problem for large-scale coating production. We will report on attempts to control film composition by plasma emission monitoring of the ITO and MgF2 guns.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Changlei; Xiao, Chuanxiao; Yu, Yue

Through detailed device characterization using cross-sectional Kelvin probe force microscopy (KPFM) and trap density of states measurements, we identify that the J-V hysteresis seen in planar organic-inorganic hybrid perovskite solar cells (PVSCs) using SnO 2 electron selective layers (ESLs) synthesized by low-temperature plasma-enhanced atomic-layer deposition (PEALD) method is mainly caused by the imbalanced charge transportation between the ESL/perovskite and the hole selective layer/perovskite interfaces. We find that this charge transportation imbalance is originated from the poor electrical conductivity of the low-temperature PEALD SnO 2 ESL. We further discover that a facile low-temperature thermal annealing of SnO 2 ESLs can effectivelymore » improve the electrical mobility of low-temperature PEALD SnO 2 ESLs and consequently significantly reduce or even eliminate the J-V hysteresis. With the reduction of J-V hysteresis and optimization of deposition process, planar PVSCs with stabilized output powers up to 20.3% are achieved. Here, the results of this study provide insights for further enhancing the efficiency of planar PVSCs.« less

Battery charging control methods, electric vehicle charging methods, battery charging apparatuses and rechargeable battery systems

DOEpatents

Tuffner, Francis K [Richland, WA; Kintner-Meyer, Michael C. W. [Richland, WA; Hammerstrom, Donald J [West Richland, WA; Pratt, Richard M [Richland, WA

2012-05-22

Battery charging control methods, electric vehicle charging methods, battery charging apparatuses and rechargeable battery systems. According to one aspect, a battery charging control method includes accessing information regarding a presence of at least one of a surplus and a deficiency of electrical energy upon an electrical power distribution system at a plurality of different moments in time, and using the information, controlling an adjustment of an amount of the electrical energy provided from the electrical power distribution system to a rechargeable battery to charge the rechargeable battery.

Direct Observation of Charge Transfer at a MgO(111) Surface

NASA Astrophysics Data System (ADS)

Subramanian, A.; Marks, L. D.; Warschkow, O.; Ellis, D. E.

2004-01-01

Transmission electron diffraction (TED) combined with direct methods have been used to study the √(3)×√(3)R30° reconstruction on the polar (111) surface of MgO and refine the valence charge distribution. The surface is nonstoichiometric and is terminated by a single magnesium atom. A charge-compensating electron hole is localized in the next oxygen layer and there is a nominal charge transfer from the oxygen atoms to the top magnesium atom. The partial charges that we obtain for the surface atoms are in reasonable agreement with empirical bond-valence estimations.

Characterization of an Atomic Hydrogen Source for Charge Exchange Experiments

NASA Technical Reports Server (NTRS)

Leutenegger, M. A.; Beierdorfer, P.; Betancourt-Martinez, G. L.; Brown, G. V.; Hell, N; Kelley, R. L.; Kilbourne, C. A.; Magee, E. W.; Porter, F. S.

2016-01-01

We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source byinjecting the mixed atomic and molecular output of the source into an electron beam ion trapcontaining highly charged ions and recording the x-ray spectrum generated by charge exchangeusing a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchangestate-selective capture cross sections are very different for atomic and molecular hydrogen incidenton the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

Projector Augmented-Wave formulation of response to strain and electric field perturbation within the density-functional perturbation theory

NASA Astrophysics Data System (ADS)

Martin, Alexandre; Torrent, Marc; Caracas, Razvan

2015-03-01

A formulation of the response of a system to strain and electric field perturbations in the pseudopotential-based density functional perturbation theory (DFPT) has been proposed by D.R Hamman and co-workers. It uses an elegant formalism based on the expression of DFT total energy in reduced coordinates, the key quantity being the metric tensor and its first and second derivatives. We propose to extend this formulation to the Projector Augmented-Wave approach (PAW). In this context, we express the full elastic tensor including the clamped-atom tensor, the atomic-relaxation contributions (internal stresses) and the response to electric field change (piezoelectric tensor and effective charges). With this we are able to compute the elastic tensor for all materials (metals and insulators) within a fully analytical formulation. The comparison with finite differences calculations on simple systems shows an excellent agreement. This formalism has been implemented in the plane-wave based DFT ABINIT code. We apply it to the computation of elastic properties and seismic-wave velocities of iron with impurity elements. By analogy with the materials contained in meteorites, tested impurities are light elements (H, O, C, S, Si).

A novel single-stranded DNA detection method based on organic semiconductor heterojunction

NASA Astrophysics Data System (ADS)

Gu, Wen; Liu, Hongbo; Zhang, Xia; Zhang, Hao; Chen, Xiong; Wang, Jun

2016-12-01

We demonstrate a novel DNA detection method with low-cost and disposable advantages by utilizing F16CuPc/CuPc planar organic heterojunction device. Single-stranded DNA (ssDNA) molecules have been well immobilized on the surface of CuPc film observed by atomic force microscopy, producing an obvious electrical response of the device. The conductivity of the organic heterojunction film was significantly increased by ssDNA immobilization because ssDNA molecules brought additional positive charges at heterojunction interface. Furthermore, the thickness dependence of CuPc upper layer on the electrical response was studied to optimize the sensitivity. This study will be helpful for the development of organic heterojunction based biosensors.

Magnetic Separator Enhances Treatment Possibilities

NASA Technical Reports Server (NTRS)

2008-01-01

Since the earliest missions in space, NASA specialists have performed experiments in low gravity. Protein crystal growth, cell and tissue cultures, and separation technologies such as electrophoresis and magnetophoresis have been studied on Apollo 14, Apollo 16, STS-107, and many other missions. Electrophoresis and magnetophoresis, respectively, are processes that separate substances based on the electrical charge and magnetic field of a molecule or particle. Electrophoresis has been studied on over a dozen space shuttle flights, leading to developments in electrokinetics, which analyzes the effects of electric fields on mass transport (atoms, molecules, and particles) in fluids. Further studies in microgravity will continue to improve these techniques, which researchers use to extract cells for various medical treatments and research.

Alternative Fuels Data Center: Electric Vehicle Charging Stations

Science.gov Websites

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Prediction on the charging demand for electric vehicles in Chengdu

NASA Astrophysics Data System (ADS)

yun, Cai; wanquan, Zhang; wei, You; pan, Mao

2018-03-01

The development of the electric vehicle charging station facilities speed directly affect the development of electric vehicle speed. And the charging demand of electric vehicles is one of the main factors influencing the electric vehicle charging facilities. The paper collected and collated car ownership in recent years, the use of elastic coefficient to predict Chengdu electric vehicle ownership, further modeling to give electric vehicle charging demand.

Ultralow-Noise Atomic-Scale Structures for Quantum Circuitry in Silicon.

PubMed

Shamim, Saquib; Weber, Bent; Thompson, Daniel W; Simmons, Michelle Y; Ghosh, Arindam

2016-09-14

The atomically precise doping of silicon with phosphorus (Si:P) using scanning tunneling microscopy (STM) promises ultimate miniaturization of field effect transistors. The one-dimensional (1D) Si:P nanowires are of particular interest, retaining exceptional conductivity down to the atomic scale, and are predicted as interconnects for a scalable silicon-based quantum computer. Here, we show that ultrathin Si:P nanowires form one of the most-stable electrical conductors, with the phenomenological Hooge parameter of low-frequency noise being as low as ≈10(-8) at 4.2 K, nearly 3 orders of magnitude lower than even carbon-nanotube-based 1D conductors. A in-built isolation from the surface charge fluctuations due to encapsulation of the wires within the epitaxial Si matrix is the dominant cause for the observed suppression of noise. Apart from quantum information technology, our results confirm the promising prospects for precision-doped Si:P structures in atomic-scale circuitry for the 11 nm technology node and beyond.

Nuclear charge radii: density functional theory meets Bayesian neural networks

NASA Astrophysics Data System (ADS)

Utama, R.; Chen, Wei-Chia; Piekarewicz, J.

2016-11-01

The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. The aim of this study is to explore a novel approach that combines sophisticated models of nuclear structure with Bayesian neural networks (BNN) to generate predictions for the charge radii of thousands of nuclei throughout the nuclear chart. A class of relativistic energy density functionals is used to provide robust predictions for nuclear charge radii. In turn, these predictions are refined through Bayesian learning for a neural network that is trained using residuals between theoretical predictions and the experimental data. Although predictions obtained with density functional theory provide a fairly good description of experiment, our results show significant improvement (better than 40%) after BNN refinement. Moreover, these improved results for nuclear charge radii are supplemented with theoretical error bars. We have successfully demonstrated the ability of the BNN approach to significantly increase the accuracy of nuclear models in the predictions of nuclear charge radii. However, as many before us, we failed to uncover the underlying physics behind the intriguing behavior of charge radii along the calcium isotopic chain.

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes

DOE PAGES

Wang, Bo; Li, Shaohong L.; Truhlar, Donald G.

2014-10-30

Partial atomic charges are widely used for the description of charge distributions of molecules and solids. These charges are useful to indicate the extent of charge transfer and charge flow during chemical reactions in batteries, fuel cells, and catalysts and to characterize charge distributions in capacitors, liquid-phase electrolytes, and solids and at electrochemical interfaces. However, partial atomic charges given by various charge models differ significantly, especially for systems containing metal atoms. In the present study, we have compared various charge models on both molecular systems and extended systems, including Hirshfeld, CM5, MK, ChElPG, Mulliken, MBS, NPA, DDEC, LoProp, and Badermore » charges. Their merits and drawbacks are compared. The CM5 charge model is found to perform well on the molecular systems, with a mean unsigned percentage deviation of only 9% for the dipole moments. We therefore formulated it for extended systems and applied it to study charge flow during the delithiation process in lithium-containing oxides used as cathodes. Our calculations show that the charges given by the CM5 charge model are reasonable and that during the delithiation process, the charge flow can occur not only on the transition metal but also on the anions. The oxygen atoms can lose a significant density of electrons, especially for deeply delithiated materials. We also discuss other methods in current use to analyze the charge transfer and charge flow in batteries, in particular the use of formal charge, spin density, and orbital occupancy. Here, we conclude that CM5 charges provide useful information in describing charge distributions in various materials and are very promising for the study of charge transfer and charge flows in both molecules and solids.« less

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes.

PubMed

Wang, Bo; Li, Shaohong L; Truhlar, Donald G

2014-12-09

Partial atomic charges are widely used for the description of charge distributions of molecules and solids. These charges are useful to indicate the extent of charge transfer and charge flow during chemical reactions in batteries, fuel cells, and catalysts and to characterize charge distributions in capacitors, liquid-phase electrolytes, and solids and at electrochemical interfaces. However, partial atomic charges given by various charge models differ significantly, especially for systems containing metal atoms. In the present study, we have compared various charge models on both molecular systems and extended systems, including Hirshfeld, CM5, MK, ChElPG, Mulliken, MBS, NPA, DDEC, LoProp, and Bader charges. Their merits and drawbacks are compared. The CM5 charge model is found to perform well on the molecular systems, with a mean unsigned percentage deviation of only 9% for the dipole moments. We therefore formulated it for extended systems and applied it to study charge flow during the delithiation process in lithium-containing oxides used as cathodes. Our calculations show that the charges given by the CM5 charge model are reasonable and that during the delithiation process, the charge flow can occur not only on the transition metal but also on the anions. The oxygen atoms can lose a significant density of electrons, especially for deeply delithiated materials. We also discuss other methods in current use to analyze the charge transfer and charge flow in batteries, in particular the use of formal charge, spin density, and orbital occupancy. We conclude that CM5 charges provide useful information in describing charge distributions in various materials and are very promising for the study of charge transfer and charge flows in both molecules and solids.

Spectroscopic Investigations of Highly Charged Tungsten Ions - Atomic Spectroscopy and Fusion Plasma Diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clementson, Joel

2010-05-01

The spectra of highly charged tungsten ions have been investigated using x-ray and extreme ultraviolet spectroscopy. These heavy ions are of interest in relativistic atomic structure theory, where high-precision wavelength measurements benchmark theoretical approaches, and in magnetic fusion research, where the ions may serve to diagnose high-temperature plasmas. The work details spectroscopic investigations of highly charged tungsten ions measured at the Livermore electron beam ion trap (EBIT) facility. Here, the EBIT-I and SuperEBIT electron beam ion traps have been employed to create, trap, and excite tungsten ions of M- and L-shell charge states. The emitted spectra have been studied inmore » high resolution using crystal, grating, and x-ray calorimeter spectrometers. In particular, wavelengths of n = 0 M-shell transitions in K-like W 55+ through Ne-like W 64+, and intershell transitions in Zn-like W 44+ through Co-like W 47+ have been measured. Special attention is given to the Ni-like W46+ ion, which has two strong electric-dipole forbidden transitions that are of interest for plasma diagnostics. The EBIT measurements are complemented by spectral modeling using the Flexible Atomic Code (FAC), and predictions for tokamak spectra are presented. The L-shell tungsten ions have been studied at electron-beam energies of up to 122 keV and transition energies measured in Ne-like W 64+ through Li-like W 71+. These spectra constitute the physics basis in the design of the ion-temperature crystal spectrometer for the ITER tokamak. Tungsten particles have furthermore been introduced into the Sustained Spheromak Physics Experiment (SSPX) spheromak in Livermore in order to investigate diagnostic possibilities of extreme ultraviolet tungsten spectra for the ITER divertor. The spheromak measurement and spectral modeling using FAC suggest that tungsten ions in charge states around Er-like W 6+ could be useful for plasma diagnostics.« less

I-V curve hysteresis induced by gate-free charging of GaAs nanowires' surface oxide

NASA Astrophysics Data System (ADS)

Alekseev, P. A.; Geydt, P.; Dunaevskiy, M. S.; Lähderanta, E.; Haggrén, T.; Kakko, J.-P.; Lipsanen, H.

2017-09-01

The control of nanowire-based device performance requires knowledge about the transport of charge carriers and its limiting factors. We present the experimental and modeled results of a study of electrical properties of GaAs nanowires (NWs), considering their native oxide cover. Measurements of individual vertical NWs were performed by conductive atomic force microscopy (C-AFM). Experimental C-AFM observations with numerical simulations revealed the complex resistive behavior of NWs. A hysteresis of current-voltage characteristics of the p-doped NWs as-grown on substrates with different types of doping was registered. The emergence of hysteresis was explained by the trapping of majority carriers in the surface oxide layer near the reverse-biased barriers under the source-drain current. It was found that the accumulation of charge increases the current for highly doped p+-NWs on n+-substrates, while for moderately doped p-NWs on p+-substrates, charge accumulation decreases the current due to blocking of the conductive channel of NWs.

Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface.

PubMed

Zheng, Qijing; Saidi, Wissam A; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V; Petek, Hrvoje; Zhao, Jin

2017-10-11

The van der Waals (vdW) interfaces of two-dimensional (2D) semiconductor are central to new device concepts and emerging technologies in light-electricity transduction where the efficient charge separation is a key factor. Contrary to general expectation, efficient electron-hole separation can occur in vertically stacked transition-metal dichalcogenide heterostructure bilayers through ultrafast charge transfer between the neighboring layers despite their weak vdW bonding. In this report, we show by ab initio nonadiabatic molecular dynamics calculations, that instead of direct tunneling, the ultrafast interlayer hole transfer is strongly promoted by an adiabatic mechanism through phonon excitation occurring on 20 fs, which is in good agreement with the experiment. The atomic level picture of the phonon-assisted ultrafast mechanism revealed in our study is valuable both for the fundamental understanding of ultrafast charge carrier dynamics at vdW heterointerfaces as well as for the design of novel quasi-2D devices for optoelectronic and photovoltaic applications.

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bardhan, Jaydeep P.; Knepley, Matthew G.

2014-10-07

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys.more » Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.« less

Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

NASA Astrophysics Data System (ADS)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

Voltage Control of Rare-Earth Magnetic Moments at the Magnetic-Insulator-Metal Interface

NASA Astrophysics Data System (ADS)

Leon, Alejandro O.; Cahaya, Adam B.; Bauer, Gerrit E. W.

2018-01-01

The large spin-orbit interaction in the lanthanides implies a strong coupling between their internal charge and spin degrees of freedom. We formulate the coupling between the voltage and the local magnetic moments of rare-earth atoms with a partially filled 4 f shell at the interface between an insulator and a metal. The rare-earth-mediated torques allow the power-efficient control of spintronic devices by electric-field-induced ferromagnetic resonance and magnetization switching.

Stunning Aurora Borealis from Space - Ultra-High Definition 4K

NASA Image and Video Library

2016-04-17

NASA Television’s newest offering, NASA TV UHD, brings ultra-high definition video to a new level with the kind of imagery only the world’s leader in space exploration could provide. Harmonic produced this show exclusively for NASA TV UHD, using time-lapses shot from the International Space Station, showing both the Aurora Borealis and Aurora Australis phenomena that occur when electrically charged electrons and protons in the Earth's magnetic field collide with neutral atoms in the upper atmosphere.

Carbon-tuned bonding method significantly enhanced the hydrogen storage of BN-Li complexes.

PubMed

Deng, Qing-ming; Zhao, Lina; Luo, You-hua; Zhang, Meng; Zhao, Li-xia; Zhao, Yuliang

2011-11-01

Through first-principles calculations, we found doping carbon atoms onto BN monolayers (BNC) could significantly strengthen the Li bond on this material. Unlike the weak bond strength between Li atoms and the pristine BN layer, it is observed that Li atoms are strongly hybridized and donate their electrons to the doped substrate, which is responsible for the enhanced binding energy. Li adsorbed on the BNC layer can serve as a high-capacity hydrogen storage medium, without forming clusters, which can be recycled at room temperature. Eight polarized H(2) molecules are attached to two Li atoms with an optimal binding energy of 0.16-0.28 eV/H(2), which results from the electrostatic interaction of the polarized charge of hydrogen molecules with the electric field induced by positive Li atoms. This practical carbon-tuned BN-Li complex can work as a very high-capacity hydrogen storage medium with a gravimetric density of hydrogen of 12.2 wt%, which is much higher than the gravimetric goal of 5.5 wt % hydrogen set by the U.S. Department of Energy for 2015.

Hybrid Organic/ZnO p-n Junctions with n-Type ZnO Grown by Atomic Layer Deposition

NASA Astrophysics Data System (ADS)

Łuka, G.; Krajewski, T.; Szczerbakow, A.; Łusakowska, E.; Kopalko, K.; Guziewicz, E.; Wachnicki, Ł.; Szczepanik, A.; Godlewski, M.; Fidelus, J. D.

2008-11-01

We report on fabrication of hybrid inorganic-on-organic thin film structures with polycrystalline zinc oxide films grown by atomic layer deposition technique. ZnO films were deposited on two kinds of thin organic films, i.e. pentacene and poly(dimethylosiloxane) elastomer with a carbon nanotube content (PDMS:CNT). Surface morphology as well as electrical measurements of the films and devices were analyzed. The current density versus voltage (I-V) characteristics of ITO/pentacene/ZnO/Au structure show a low-voltage switching phenomenon typical of organic memory elements. The I-V studies of ITO/PDMS:CNT/ZnO/Au structure indicate some charging effects in the system under applied voltages.

Ionic Adsorption and Desorption of CNT Nanoropes

PubMed Central

Shang, Jun-Jun; Yang, Qing-Sheng; Yan, Xiao-Hui; He, Xiao-Qiao; Liew, Kim-Meow

2016-01-01

A nanorope is comprised of several carbon nanotubes (CNTs) with different chiralities. A molecular dynamic model is built to investigate the ionic adsorption and desorption of the CNT nanoropes. The charge distribution on the nanorope is obtained by using a modified gradient method based on classical electrostatic theory. The electrostatic interactions among charged carbon atoms are calculated by using the Coulomb law. It was found here that the charged nanorope can adsorb heavy metal ions, and the adsorption and desorption can be realized by controlling the strength of applied electric field. The distance between the ions and the nanorope as well as the amount of ions have an effect on the adsorption capacity of the nanorope. The desorption process takes less time than that of adsorption. The study indicates that the CNT nanorope can be used as a core element of devices for sewage treatment. PMID:28335306

Interaction of single-walled carbon nanotubes with poly(propyl ether imine) dendrimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jayamurugan, G.; Rajesh, Y. B. R. D.; Jayaraman, N.

2011-03-14

We study the complexation of nontoxic, native poly(propyl ether imine) dendrimers with single-walled carbon nanotubes (SWNTs). The interaction was monitored by measuring the quenching of inherent fluorescence of the dendrimer. The dendrimer-nanotube binding also resulted in the increased electrical resistance of the hole doped SWNT, due to charge-transfer interaction between dendrimer and nanotube. This charge-transfer interaction was further corroborated by observing a shift in frequency of the tangential Raman modes of SWNT. We also report the effect of acidic and neutral pH conditions on the binding affinities. Experimental studies were supplemented by all atom molecular dynamics simulations to provide amore » microscopic picture of the dendrimer-nanotube complex. The complexation was achieved through charge transfer and hydrophobic interactions, aided by multitude of oxygen, nitrogen, and n-propyl moieties of the dendrimer.« less

Ionic Adsorption and Desorption of CNT Nanoropes.

PubMed

Shang, Jun-Jun; Yang, Qing-Sheng; Yan, Xiao-Hui; He, Xiao-Qiao; Liew, Kim-Meow

2016-09-28

A nanorope is comprised of several carbon nanotubes (CNTs) with different chiralities. A molecular dynamic model is built to investigate the ionic adsorption and desorption of the CNT nanoropes. The charge distribution on the nanorope is obtained by using a modified gradient method based on classical electrostatic theory. The electrostatic interactions among charged carbon atoms are calculated by using the Coulomb law. It was found here that the charged nanorope can adsorb heavy metal ions, and the adsorption and desorption can be realized by controlling the strength of applied electric field. The distance between the ions and the nanorope as well as the amount of ions have an effect on the adsorption capacity of the nanorope. The desorption process takes less time than that of adsorption. The study indicates that the CNT nanorope can be used as a core element of devices for sewage treatment.

Ultraflat Au nanoplates as a new building block for molecular electronics.

PubMed

Jeong, Wooseok; Lee, Miyeon; Lee, Hyunsoo; Lee, Hyoban; Kim, Bongsoo; Park, Jeong Young

2016-05-27

We demonstrate the charge transport properties of a self-assembled organic monolayer on Au nanoplates with conductive probe atomic force microscopy (CP-AFM). Atomically flat Au nanoplates, a few hundred micrometers on each side, that have only (111) surfaces, were synthesized using the chemical vapor transport method; these nanoplates were employed as the substrates for hexadecanethiol (HDT) self-assembled monolayers (SAMs). Atomic-scale high-resolution images show (√3 x √3) R30° molecular periodicity, indicating a well-ordered structure of the HDT on the Au nanoplates. We observed reduced friction and adhesion forces on the HDT SAMs on Au nanoplates, compared with Si substrates, which is consistent with the lubricating nature of HDT SAMs. The electrical properties, such as I-V characteristics and current as a function of load, were measured using CP-AFM. We obtained a tunneling decay constant (β) of 0.57 Å(-1), including through-bond (βtb = 0.99 Å(-1)) and through-space (βts = 1.36 Å(-1)) decay constants for the two-pathway model. This indicates that the charge transport properties of HDT SAMs on Au nanoplates are consistent with those on a Au (111) film, suggesting that SAMs on nanoplates can provide a new building block for molecular electronics.

Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model.

PubMed

Silva, Arnaldo F; Richter, Wagner E; Meneses, Helen G C; Bruns, Roy E

2014-11-14

Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.

Characterization of an atomic hydrogen source for charge exchange experiments

DOE PAGES

Leutenegger, M. A.; Beiersdorfer, P.; Betancourt-Martinez, G. L.; ...

2016-07-02

Here, we characterized the dissociation fraction of a thermal dissociation atomic hydrogen source by injecting the mixed atomic and molecular output of the source into an electron beam ion trap containing highly charged ions and recording the x-ray spectrum generated by charge exchange using a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchange state-selective capture cross sections are very different for atomic and molecular hydrogen incident on the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

Characterization of xenon ion and neutral interactions in a well-characterized experiment

NASA Astrophysics Data System (ADS)

Patino, Marlene I.; Wirz, Richard E.

2018-06-01

Interactions between fast ions and slow neutral atoms are commonly dominated by charge-exchange and momentum-exchange collisions, which are important to understanding and simulating the performance and behavior of many plasma devices. To investigate these interactions, this work developed a simple, well-characterized experiment that accurately measures the behavior of high energy xenon ions incident on a background of xenon neutral atoms. By using well-defined operating conditions and a simple geometry, these results serve as canonical data for the development and validation of plasma models and models of neutral beam sources that need to ensure accurate treatment of angular scattering distributions of charge-exchange and momentum-exchange ions and neutrals. The energies used in this study are relevant for electric propulsion devices ˜1.5 keV and can be used to improve models of ion-neutral interactions in the plume. By comparing these results to both analytical and computational models of ion-neutral interactions, we discovered the importance of (1) accurately treating the differential cross-sections for momentum-exchange and charge-exchange collisions over a large range of neutral background pressures and (2) properly considering commonly overlooked interactions, such as ion-induced electron emission from nearby surfaces and neutral-neutral ionization collisions.

Ionization equilibrium at the transition from valence-band to acceptor-band migration of holes in boron-doped diamond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poklonski, N. A., E-mail: poklonski@bsu.by; Vyrko, S. A.; Poklonskaya, O. N.

A quasi-classical model of ionization equilibrium in the p-type diamond between hydrogen-like acceptors (boron atoms which substitute carbon atoms in the crystal lattice) and holes in the valence band (v-band) is proposed. The model is applicable on the insulator side of the insulator–metal concentration phase transition (Mott transition) in p-Dia:B crystals. The densities of the spatial distributions of impurity atoms (acceptors and donors) and of holes in the crystal are considered to be Poissonian, and the fluctuations of their electrostatic potential energy are considered to be Gaussian. The model accounts for the decrease in thermal ionization energy of boron atomsmore » with increasing concentration, as well as for electrostatic fluctuations due to the Coulomb interaction limited to two nearest point charges (impurity ions and holes). The mobility edge of holes in the v-band is assumed to be equal to the sum of the threshold energy for diffusion percolation and the exchange energy of the holes. On the basis of the virial theorem, the temperature T{sub j} is determined, in the vicinity of which the dc band-like conductivity of holes in the v-band is approximately equal to the hopping conductivity of holes via the boron atoms. For compensation ratio (hydrogen-like donor to acceptor concentration ratio) K ≈ 0.15 and temperature T{sub j}, the concentration of “free” holes in the v-band and their jumping (turbulent) drift mobility are calculated. Dependence of the differential energy of thermal ionization of boron atoms (at the temperature 3T{sub j}/2) as a function of their concentration N is calculated. The estimates of the extrapolated into the temperature region close to T{sub j} hopping drift mobility of holes hopping from the boron atoms in the charge states (0) to the boron atoms in the charge states (−1) are given. Calculations based on the model show good agreement with electrical conductivity and Hall effect measurements for p-type diamond with boron atom concentrations in the range from 3 × 10{sup 17} to 3 × 10{sup 20 }cm{sup −3}, i.e., up to the Mott transition. The model uses no fitting parameters.« less

Fragmentation of neutral amino acids and small peptides by intense, femtosecond laser pulses.

PubMed

Duffy, Martin J; Kelly, Orla; Calvert, Christopher R; King, Raymond B; Belshaw, Louise; Kelly, Thomas J; Costello, John T; Timson, David J; Bryan, William A; Kierspel, Thomas; Turcu, I C Edmond; Cacho, Cephise M; Springate, Emma; Williams, Ian D; Greenwood, Jason B

2013-09-01

High power femtosecond laser pulses have unique properties that could lead to their application as ionization or activation sources in mass spectrometry. By concentrating many photons into pulse lengths approaching the timescales associated with atomic motion, very strong electric field strengths are generated, which can efficiently ionize and fragment molecules without the need for resonant absorption. However, the complex interaction between these pulses and biomolecular species is not well understood. To address this issue, we have studied the interaction of intense, femtosecond pulses with a number of amino acids and small peptides. Unlike previous studies, we have used neutral forms of these molecular targets, which allowed us to investigate dissociation of radical cations without the spectra being complicated by the action of mobile protons. We found fragmentation was dominated by fast, radical-initiated dissociation close to the charge site generated by the initial ionization or from subsequent ultrafast migration of this charge. Fragments with lower yields, which are useful for structural determinations, were also observed and attributed to radical migration caused by hydrogen atom transfer within the molecule.

Chemical and electrical passivation of Si(1 1 1) surfaces

NASA Astrophysics Data System (ADS)

Tian, Fangyuan; Yang, Dan; Opila, Robert L.; Teplyakov, Andrew V.

2012-01-01

This paper compares the physical and chemical properties of hydrogen-passivated Si(1 1 1) single crystalline surfaces prepared by two main chemical preparation procedures. The modified RCA cleaning is commonly used to prepare atomically flat stable surfaces that are easily identifiable spectroscopically and are the standard for chemical functionalization of silicon. On the other hand electronic properties of these surfaces are sometimes difficult to control. A much simpler silicon surface preparation procedure includes HF dipping for a short period of time. This procedure yields an atomically rough surface, whose chemical identity is not well-defined. However, the surfaces prepared by this approach often exhibit exceptionally attractive electronic properties as determined by long charge carrier lifetimes. This work utilizes infrared spectroscopy and X-ray photoelectron spectroscopy to investigate chemical modification of the surfaces prepared by these two different procedures with PCl5 (leading to surface chlorination) and with short- and long-alkyl-chain alkenes (1-decene and 1-octodecene, respectively) and follows the electronic properties of the starting surfaces produced by measuring charge-carrier lifetimes.

Measurements of C V flows from thermal charge-exchange excitation in divertor plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaniol, B.; Isler, R. C.; Brooks, N. H.

2001-10-01

Certain transitions of C IV (C{sup 3+}) from n=7 to n=6 ({approx}7226 {angstrom}) and from n=6 to n=5 ({approx}4660 {angstrom}) sometimes appear much brighter in tokamak divertors than expected for electron-impact excitation from the ground state. This situation occurs because of charge exchange between C V (C{sup 4+}) and recycling thermal deuterium atoms in the n=2 level. As a result, it is possible to extend parallel flow measurements of carbon, which have previously been performed on C II--C IV ions using Doppler shift spectroscopy, to include flows of the He-like C V ions. The work described here includes modeling ofmore » the spectral features, correlation of state populations with classical Monte Carlo trajectory (CTMC) predictions, and applications to flow measurements in the DIII-D divertor [Plasma Physics Controlled Nuclear Fusion Research 1986 (International Atomic Energy Agency, Vienna, 1987), Vol. I, p. 159; Proceedings of the 18th IEEE/NPSS Symposium on Fusion Engineering, Albuquerque (Institute of Electrical and Electronic Engineers, Piscataway, 1999), p. 515].« less

Measurements of C V flows from thermal charge-exchange excitation in divertor plasmas

NASA Astrophysics Data System (ADS)

Zaniol, B.; Isler, R. C.; Brooks, N. H.; West, W. P.; Olson, R. E.

2001-10-01

Certain transitions of C IV (C3+) from n=7 to n=6 (≈7226 Å) and from n=6 to n=5 (≈4660 Å) sometimes appear much brighter in tokamak divertors than expected for electron-impact excitation from the ground state. This situation occurs because of charge exchange between C V (C4+) and recycling thermal deuterium atoms in the n=2 level. As a result, it is possible to extend parallel flow measurements of carbon, which have previously been performed on C II-C IV ions using Doppler shift spectroscopy, to include flows of the He-like C V ions. The work described here includes modeling of the spectral features, correlation of state populations with classical Monte Carlo trajectory (CTMC) predictions, and applications to flow measurements in the DIII-D divertor [Plasma Physics Controlled Nuclear Fusion Research 1986 (International Atomic Energy Agency, Vienna, 1987), Vol. I, p. 159; Proceedings of the 18th IEEE/NPSS Symposium on Fusion Engineering, Albuquerque (Institute of Electrical and Electronic Engineers, Piscataway, 1999), p. 515].

Network based management for multiplexed electric vehicle charging

DOEpatents

Gadh, Rajit; Chung, Ching Yen; Qui, Li

2017-04-11

A system for multiplexing charging of electric vehicles, comprising a server coupled to a plurality of charging control modules over a network. Each of said charging modules being connected to a voltage source such that each charging control module is configured to regulate distribution of voltage from the voltage source to an electric vehicle coupled to the charging control module. Data collection and control software is provided on the server for identifying a plurality of electric vehicles coupled to the plurality of charging control modules and selectively distributing charging of the plurality of charging control modules to multiplex distribution of voltage to the plurality of electric vehicles.

Complex oxide ferroelectrics: Electrostatic doping by domain walls

DOE PAGES

Maksymovych, Petro

2015-06-19

Electrically conducting interfaces can form, rather unexpectedly, by breaking the translational symmetry of electrically insulating complex oxides. For example, a nanometre-thick heteroepitaxial interface between electronically insulating LaAlO 3 and SrTiO 3 supports a 2D electron gas1 with high mobility of >1,000 cm 2 V -1 s -1 (ref. 2). Such interfaces can exhibit magnetism, superconductivity and phase transitions that may form the functional basis of future electronic devices2. A peculiar conducting interface can be created within a polar ferroelectric oxide by breaking the translational symmetry of the ferroelectric order parameter and creating a so-called ferroelectric domain wall (Fig. 1a,b). Ifmore » the direction of atomic displacements changes at the wall in such a way as to create a discontinuity in the polarization component normal to the wall (Fig. 1a), the domain wall becomes electrostatically charged. It may then attract compensating mobile charges of opposite sign produced by dopant ionization, photoexcitation or other effects, thereby locally, electrostatically doping the host ferroelectric film. In contrast to conductive interfaces between epitaxially grown oxides, domain walls can be reversibly created, positioned and shaped by electric fields, enabling reconfigurable circuitry within the same volume of the material. Now, writing in Nature Nanotechnology, Arnaud Crassous and colleagues at EPFL and University of Geneva demonstrate control and stability of charged conducting domain walls in ferroelectric thin films of BiFeO 3 down to the nanoscale.« less

Spin properties of charged Mn-doped quantum dota)

NASA Astrophysics Data System (ADS)

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

2007-04-01

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

Kinetic and spectral descriptions of autoionization phenomena associated with atomic processes in plasmas

NASA Astrophysics Data System (ADS)

Jacobs, Verne L.

2017-06-01

This investigation has been devoted to the theoretical description and computer modeling of atomic processes giving rise to radiative emission in energetic electron and ion beam interactions and in laboratory plasmas. We are also interested in the effects of directed electron and ion collisions and of anisotropic electric and magnetic fields. In the kinetic-theory description, we treat excitation, de-excitation, ionization, and recombination in electron and ion encounters with partially ionized atomic systems, including the indirect contributions from processes involving autoionizing resonances. These fundamental collisional and electromagnetic interactions also provide particle and photon transport mechanisms. From the spectral perspective, the analysis of atomic radiative emission can reveal detailed information on the physical properties in the plasma environment, such as non-equilibrium electron and charge-state distributions as well as electric and magnetic field distributions. In this investigation, a reduced-density-matrix formulation is developed for the microscopic description of atomic electromagnetic interactions in the presence of environmental (collisional and radiative) relaxation and decoherence processes. Our central objective is a fundamental microscopic description of atomic electromagnetic processes, in which both bound-state and autoionization-resonance phenomena can be treated in a unified and self-consistent manner. The time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations of the reduced-density-matrix approach are developed in a unified and self-consistent manner. This is necessary for our ultimate goal of a systematic and self-consistent treatment of non-equilibrium (possibly coherent) atomic-state kinetics and high-resolution (possibly overlapping) spectral-line shapes. We thereby propose the introduction of a generalized collisional-radiative atomic-state kinetics model based on a reduced-density-matrix formulation. It will become apparent that the full atomic data needs for the precise modeling of extreme non-equilibrium plasma environments extend beyond the conventional radiative-transition-probability and collisional-cross-section data sets.

Alternative Fuels Data Center: Electric Vehicle Charging Station Locations

Science.gov Websites

Electric Vehicle Charging Station Locations to someone by E-mail Share Alternative Fuels Data Center: Electric Vehicle Charging Station Locations on Facebook Tweet about Alternative Fuels Data Center : Electric Vehicle Charging Station Locations on Twitter Bookmark Alternative Fuels Data Center: Electric

A Study of Vertical Transport through Graphene toward Control of Quantum Tunneling.

PubMed

Zhu, Xiaodan; Lei, Sidong; Tsai, Shin-Hung; Zhang, Xiang; Liu, Jun; Yin, Gen; Tang, Min; Torres, Carlos M; Navabi, Aryan; Jin, Zehua; Tsai, Shiao-Po; Qasem, Hussam; Wang, Yong; Vajtai, Robert; Lake, Roger K; Ajayan, Pulickel M; Wang, Kang L

2018-02-14

Vertical integration of van der Waals (vdW) materials with atomic precision is an intriguing possibility brought forward by these two-dimensional (2D) materials. Essential to the design and analysis of these structures is a fundamental understanding of the vertical transport of charge carriers into and across vdW materials, yet little has been done in this area. In this report, we explore the important roles of single layer graphene in the vertical tunneling process as a tunneling barrier. Although a semimetal in the lateral lattice plane, graphene together with the vdW gap act as a tunneling barrier that is nearly transparent to the vertically tunneling electrons due to its atomic thickness and the transverse momenta mismatch between the injected electrons and the graphene band structure. This is accentuated using electron tunneling spectroscopy (ETS) showing a lack of features corresponding to the Dirac cone band structure. Meanwhile, the graphene acts as a lateral conductor through which the potential and charge distribution across the tunneling barrier can be tuned. These unique properties make graphene an excellent 2D atomic grid, transparent to charge carriers, and yet can control the carrier flux via the electrical potential. A new model on the quantum capacitance's effect on vertical tunneling is developed to further elucidate the role of graphene in modulating the tunneling process. This work may serve as a general guideline for the design and analysis of vdW vertical tunneling devices and heterostructures, as well as the study of electron/spin injection through and into vdW materials.

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2010-12-01

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

System and method for charging a plug-in electric vehicle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bassham, Marjorie A.; Spigno, Jr., Ciro A.; Muller, Brett T.

2017-05-02

A charging system and method that may be used to automatically apply customized charging settings to a plug-in electric vehicle, where application of the settings is based on the vehicle's location. According to an exemplary embodiment, a user may establish and save a separate charging profile with certain customized charging settings for each geographic location where they plan to charge their plug-in electric vehicle. Whenever the plug-in electric vehicle enters a new geographic area, the charging method may automatically apply the charging profile that corresponds to that area. Thus, the user does not have to manually change or manipulate themore » charging settings every time they charge the plug-in electric vehicle in a new location.« less

Emissions Associated with Electric Vehicle Charging: Impact of Electricity Generation Mix, Charging Infrastructure Availability, and Vehicle Type

DOE Office of Scientific and Technical Information (OSTI.GOV)

McLaren, Joyce; Miller, John; O'Shaughnessy, Eric

With the aim of reducing greenhouse gas emissions associated with the transportation sector, policy-makers are supporting a multitude of measures to increase electric vehicle adoption. The actual level of emission reduction associated with the electrification of the transport sector is dependent on the contexts that determine when and where drivers charge electric vehicles. This analysis contributes to our understanding of the degree to which a particular electricity grid profile, vehicle type, and charging patterns impact CO2 emissions from light-duty, plug-in electric vehicles. We present an analysis of emissions resulting from both battery electric and plug-in hybrid electric vehicles for fourmore » charging scenarios and five electricity grid profiles. A scenario that allows drivers to charge electric vehicles at the workplace yields the lowest level of emissions for the majority of electricity grid profiles. However, vehicle emissions are shown to be highly dependent on the percentage of fossil fuels in the grid mix, with different vehicle types and charging scenarios resulting in fewer emissions when the carbon intensity of the grid is above a defined level. Restricting charging to off-peak hours results in higher total emissions for all vehicle types, as compared to other charging scenarios.« less

On the evolution of the Universe

NASA Astrophysics Data System (ADS)

Kondratenko, P. O.

2014-12-01

In this paper a model of creation and evolution of the universe in which the laws of physics are performed. The model implies that our Universe is a part of a Super-Universe as a separate layer in the fiber space, and the information communication exists between adjacent layers through the single point. During the formation of Super-Universe it was filled first a one-dimensional World of Field-time, then a two-dimensional (1+1) World was filled with energy and Planck's particles which carry the electric and magnetic charges. Completion of two-dimensional world filling leads to a "transfusion" of energy into the neighboring three-dimensional World which presents a world of known quarks which have the fractional electric charges, color charges, and spins. The next step is a "transfusion" of energy into the four-dimensional (3+1) World and the birth of the particles of this World. Evolution of this World has a completion by the brane creation of five-dimensional World. This evolution is accompanying by the birth of the entire set of stable and unstable heavy nuclei and atoms. A filling of each new layer at the fiber space does not bring the entropy into this space (i.e. cold and completely deterministic start of evolution). The proposed model supports the anthropic principle in the Universe.

Genetics Home Reference: SLC4A1-associated distal renal tubular acidosis

MedlinePlus

... exchanger 1 (AE1) protein, which transports negatively charged atoms (anions) across cell membranes. Specifically, AE1 exchanges negatively charged atoms of chlorine (chloride ions) for negatively charged bicarbonate ...

Optical Absorption and Electric Resistivity of an l-Cysteine Film

NASA Astrophysics Data System (ADS)

Kamada, Masao; Hideshima, Takuya; Azuma, Junpei; Yamamoto, Isamu; Imamura, Masaki; Takahashi, Kazutoshi

2016-12-01

The optical and electric properties of an l-cysteine film have been investigated to understand its applicability to bioelectronics. The fundamental absorption is the allowed transition having the threshold at 5.8 eV and the absorption is due to the charge-transfer type transition from sulfur-3sp to oxygen-2p and/or carbon-2p states, while absorptions more than 9 eV can be explained with intra-atomic transitions in the functional groups. The electric resistivity is 2.0 × 104 Ω m at room temperature and increases as the sample temperature decreases. The results indicate that the l-cysteine film is a p-type semiconductor showing the hole conduction caused by the sulfur-3sp occupied states and unknown impurity or defect states as acceptors. The electron affinity of the l-cysteine film is derived as ≦-0.3 eV.

Quantum theory of atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of X(2)CY (X = H, F, Cl; Y = O, S) molecules.

PubMed

Faria, Sergio H D M; da Silva, João Viçozo; Haiduke, Roberto L A; Vidal, Luciano N; Vazquez, Pedro A M; Bruns, Roy E

2007-08-16

The molecular dipole moments, their derivatives, and the fundamental IR intensities of the X2CY (X = H, F, Cl; Y = O, S) molecules are determined from QTAIM atomic charges and dipoles and their fluxes at the MP2/6-311++G(3d,3p) level. Root-mean-square errors of +/-0.03 D and +/-1.4 km mol(-1) are found for the molecular dipole moments and fundamental IR intensities calculated using quantum theory of atoms in molecules (QTAIM) parameters when compared with those obtained directly from the MP2/6-311++G(3d,3p) calculations and +/-0.05 D and 51.2 km mol(-1) when compared with the experimental values. Charge (C), charge flux (CF), and dipole flux (DF) contributions are reported for all the normal vibrations of these molecules. A large negative correlation coefficient of -0.83 is calculated between the charge flux and dipole flux contributions and indicates that electronic charge transfer from one side of the molecule to the other during vibrations is accompanied by a relaxation effect with electron density polarization in the opposite direction. The characteristic substituent effect that has been observed for experimental infrared intensity parameters and core electron ionization energies has been applied to the CCFDF/QTAIM parameters of F2CO, Cl2CO, F2CS, and Cl2CS. The individual atomic charge, atomic charge flux, and atomic dipole flux contributions are seen to obey the characteristic substituent effect equation just as accurately as the total dipole moment derivative. The CH, CF, and CCl stretching normal modes of these molecules are shown to have characteristic sets of charge, charge flux, and dipole flux contributions.

Miniature Oxidizer Ionizer for a Fuel Cell

NASA Technical Reports Server (NTRS)

Hartley, Frank

2006-01-01

A proposed miniature device for ionizing the oxygen (or other oxidizing gas) in a fuel cell would consist mostly of a membrane ionizer using the same principles as those of the device described in the earlier article, Miniature Bipolar Electrostatic Ion Thruster (NPO-21057). The oxidizing gas would be completely ionized upon passage through the holes in the membrane ionizer. The resulting positively charged atoms or molecules of oxidizing gas could then, under the influence of the fringe fields of the ionizer, move toward the fuel-cell cathode that would be part of a membrane/electrode assembly comprising the cathode, a solid-electrolyte membrane, and an anode. The electro-oxidized state of the oxidizer atoms and molecules would enhance transfer of them through the cathode, thereby reducing the partial pressure of the oxidizer gas between the ionizer and the fuel-cell cathode, thereby, in turn, causing further inflow of oxidizer gas through the holes in the membrane ionizer. Optionally the ionizer could be maintained at a positive electric potential with respect to the cathode, in which case the resulting electric field would accelerate the ions toward the cathode.

Local electric dipole moments: A generalized approach.

PubMed

Groß, Lynn; Herrmann, Carmen

2016-09-30

We present an approach for calculating local electric dipole moments for fragments of molecular or supramolecular systems. This is important for understanding chemical gating and solvent effects in nanoelectronics, atomic force microscopy, and intensities in infrared spectroscopy. Owing to the nonzero partial charge of most fragments, "naively" defined local dipole moments are origin-dependent. Inspired by previous work based on Bader's atoms-in-molecules (AIM) partitioning, we derive a definition of fragment dipole moments which achieves origin-independence by relying on internal reference points. Instead of bond critical points (BCPs) as in existing approaches, we use as few reference points as possible, which are located between the fragment and the remainder(s) of the system and may be chosen based on chemical intuition. This allows our approach to be used with AIM implementations that circumvent the calculation of critical points for reasons of computational efficiency, for cases where no BCPs are found due to large interfragment distances, and with local partitioning schemes other than AIM which do not provide BCPs. It is applicable to both covalently and noncovalently bound systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

A Review on Resistive Switching in High-k Dielectrics: A Nanoscale Point of View Using Conductive Atomic Force Microscope

PubMed Central

Lanza, Mario

2014-01-01

Metal-Insulator-Metal (MIM) structures have raised as the most promising configuration for next generation information storage, leading to great performance and fabrication-friendly Resistive Random Access Memories (RRAM). In these cells, the memory concept is no more based on the charge storage, but on tuning the electrical resistance of the insulating layer by applying electrical stresses to reach a high resistive state (HRS or “0”) and a low resistive state (LRS or “1”), which makes the memory point. Some high-k dielectrics show this unusual property and in the last years high-k based RRAM have been extensively analyzed, especially at the device level. However, as resistance switching (in the most promising cells) is a local phenomenon that takes place in areas of ~100 nm2, the use of characterization tools with high lateral spatial resolution is necessary. In this paper the status of resistive switching in high-k materials is reviewed from a nanoscale point of view by means of conductive atomic force microscope analyses. PMID:28788561

Atomistic minimal model for estimating profile of electrodeposited nanopatterns

NASA Astrophysics Data System (ADS)

Asgharpour Hassankiadeh, Somayeh; Sadeghi, Ali

2018-06-01

We develop a computationally efficient and methodologically simple approach to realize molecular dynamics simulations of electrodeposition. Our minimal model takes into account the nontrivial electric field due a sharp electrode tip to perform simulations of the controllable coating of a thin layer on a surface with an atomic precision. On the atomic scale a highly site-selective electrodeposition of ions and charged particles by means of the sharp tip of a scanning probe microscope is possible. A better understanding of the microscopic process, obtained mainly from atomistic simulations, helps us to enhance the quality of this nanopatterning technique and to make it applicable in fabrication of nanowires and nanocontacts. In the limit of screened inter-particle interactions, it is feasible to run very fast simulations of the electrodeposition process within the framework of the proposed model and thus to investigate how the shape of the overlayer depends on the tip-sample geometry and dielectric properties, electrolyte viscosity, etc. Our calculation results reveal that the sharpness of the profile of a nano-scale deposited overlayer is dictated by the normal-to-sample surface component of the electric field underneath the tip.

Humidity influence on atomic force microscopy electrostatic nanolithography

NASA Astrophysics Data System (ADS)

Lyuksyutov, Sergei; Juhl, Shane; Vaia, Richard

2006-03-01

The formation and sustainability of water menisci and bridges between solid dielectric surface and nano-asperity under external electrostatic potential is a mystery, which must be adequately explained. The goal of our study is twofold: (i) To address the influence of an ambient humidity through the water meniscus formation on the nanostructure formation in soften polymeric surfaces; (ii) Estimate an electric charge generation and transport inside the water meniscus in vicinity of nanoscale asperity taking into consideration an induced water ionization in strong non-uniform electric field of magnitude up to 10^10 Vm-1. It is suspected that strong electric field inside a polymer matrix activates the hoping mechanism of conductivity. The electrons are supplied by tunneling of conductive tip, and also through water ionization. Electric current associated with these free carriers produces Jule heating of a small volume of polymer film heating it above the glass transition temperature. Nanostructures are created by mass transport of visco-elastic polymer melt enabling high structure densities on polymer film.

Atom Probe Tomography of Geomaterials

NASA Astrophysics Data System (ADS)

Parman, S. W.; Diercks, D.; Gorman, B.; Cooper, R. F.

2013-12-01

From the electron microprobe to the secondary ion microprobe to laser-ablation ICP-MS, steady improvements in the spatial resolution and detection limits of geochemical micro-analysis have been central to generating new discoveries. Atom probe tomography (APT) is a relatively new technology that promises nm-scale spatial resolution (in three dimensions) with ppm level detection limits. The method is substantially different from traditional beam-based (electron, ion, laser) methods. In APT, the sample is shaped (usually with a dual-beam FIB) into a needle with typical dimensions of 1-2 μm height and 100-200 nm diameter. Within the atom probe, the needle is evaporated one atom (ideally) at a time by a high electric field (ten's of V per square nm at the needle tip). A femtosecond laser (12 ps pulse width) is used to assist in evaporating non-conducting samples. The two-dimensional detector locates where the atom was released from the needle's surface and so can reconstruct the positions of all detected atoms in three dimensions. It also records the time of flight of the ion, which is used to calculate the mass/charge ratio of the ion. We will discuss our results analyzing a range of geologic materials. In one case, naturally occurring platinum group alloys (PGA) from the Josephine Ophiolite have been imaged. Such alloys are of interest as recorders of the Os heterogeneity of the mantle [1,2]. Optimal ablation was achieved with a laser power of 120-240 pJ and laser pulse rates 500 kHz. Runs were stopped after 10 million atoms were imaged. An example analysis is: Pt 61(1), Fe 26.1(9), Rh 1.20(4), Ir 7.0(7), Ni 2.65(8), Ru 0.20(9), Cu 1.22(8), Co 0.00029(5). Values are in atomic %; values in parentheses are one-sigma standard deviations on five separate needles from the same FIB lift-out, which was 30 μm long. Assuming the sample is homogenous over the 30 μm from which the needle was extracted, the analyses suggest relative errors for major elements below 5% and for trace elements (100ppm level) below 20%. The images of the PGA grains have sub-nm spatial resolution, remarkably showing clear atomic planes of the hexoctahedral structure. Conducting materials such as the PGA grains are ideal materials for APT analysis. Silicates present a much more challenging target due to their electrical resistance and strong metal-oxygen bonds. The oxide bonds are difficult to break, resulting in ablation of oxide molecules with various charge states. These cause multiple interferences for many major elements of interest such as Si, Fe, Mg and Ca. We have imaged a range of olivine compositions (Fo0 to Fo90). Due to its higher electrical conductivity, fayalite evaporates at lower field voltages than more Mg-rich olivines. The spatial resolution is ~nm scale, so atomic planes are not resolvable. Chemical analyses are improved by low laser energies (<0.1pJ) at laser pulse rates of 500 kHz, as well as by large tip radii, which improves heat diffusion out of the needle. [1] Pearson et al 2007 Nature 449: 202-205 [2] Luguet et al 2008 Science 319: 453-456

The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation

NASA Astrophysics Data System (ADS)

Huo, Jin-Rong; Li, Lu; Cheng, Hai-Xia; Wang, Xiao-Xu; Zhang, Guo-Hua; Qian, Ping

2018-03-01

The interface structure, electronic and optical properties of Au-ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au-ZnO gets changed, furthermore, varying optical properties are exhibited.

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.

PubMed

Ogata, Koji; Hatakeyama, Makoto; Nakamura, Shinichiro

2018-02-15

The octanol-water partition coefficient (log P ow ) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the log P ow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆ G water values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of log P ow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted log P ow values.

Quantum crystallographic charge density of urea

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Understanding and Eliminating Hysteresis for Highly Efficient Planar Perovskite Solar Cells

DOE PAGES

Wang, Changlei; Xiao, Chuanxiao; Yu, Yue; ...

2017-05-11

Through detailed device characterization using cross-sectional Kelvin probe force microscopy (KPFM) and trap density of states measurements, we identify that the J-V hysteresis seen in planar organic-inorganic hybrid perovskite solar cells (PVSCs) using SnO 2 electron selective layers (ESLs) synthesized by low-temperature plasma-enhanced atomic-layer deposition (PEALD) method is mainly caused by the imbalanced charge transportation between the ESL/perovskite and the hole selective layer/perovskite interfaces. We find that this charge transportation imbalance is originated from the poor electrical conductivity of the low-temperature PEALD SnO 2 ESL. We further discover that a facile low-temperature thermal annealing of SnO 2 ESLs can effectivelymore » improve the electrical mobility of low-temperature PEALD SnO 2 ESLs and consequently significantly reduce or even eliminate the J-V hysteresis. With the reduction of J-V hysteresis and optimization of deposition process, planar PVSCs with stabilized output powers up to 20.3% are achieved. Here, the results of this study provide insights for further enhancing the efficiency of planar PVSCs.« less

Conduction mechanism of leakage current due to the traps in ZrO2 thin film

NASA Astrophysics Data System (ADS)

Seo, Yohan; Lee, Sangyouk; An, Ilsin; Song, Chulgi; Jeong, Heejun

2009-11-01

In this work, a metal-oxide-semiconductor capacitor with zirconium oxide (ZrO2) gate dielectric was fabricated by an atomic layer deposition (ALD) technique and the leakage current characteristics under negative bias were studied. From the result of current-voltage curves there are two possible conduction mechanisms to explain the leakage current in the ZrO2 thin film. The dominant mechanism is the space charge limited conduction in the high-electric field region (1.5-5.0 MV cm-1) while the trap-assisted tunneling due to the existence of traps is prevailed in the low-electric field region (0.8-1.5 MV cm-1). Conduction caused by the trap-assisted tunneling is found from the experimental results of a weak temperature dependence of current, and the trap barrier height is obtained. The space charge limited conduction is evidenced, for different temperatures, by Child's law dependence of current density versus voltage. Child's law dependence can be explained by considering a single discrete trapping level and we can obtain the activation energy of 0.22 eV.

The role of electrostatic charge in the adhesion of spherical particles onto planar surfaces in atmospheric systems

DOE PAGES

Kweon, Hyojin; Yiacoumi, Sotira Z.; Tsouris, Costas

2015-06-19

In this study, the influence of electrostatic charge on the adhesive force between spherical particles and planar surfaces in atmospheric systems was studied using atomic force microscopy. Electrical bias was applied to modify the surface charge, and it was found that application of a stronger positive bias to a particle induces a stronger total adhesive force. The sensitivity of the system to changes in the bias depended on the surface charge density. For larger-size particles, the contribution of the electrostatic force decreased, and the capillary force became the major contributor to the total adhesive force. The influence of water adsorptionmore » on the total adhesive force and, specifically, on the contribution of the electrostatic force depended on the hydrophobicity of interacting surfaces. For a hydrophilic surface, water adsorption either attenuated the surface charge or screened the effect of surface potential. An excessive amount of adsorbed water provided a path to surface charge leakage, which might cancel out the electrostatic force, leading to a reduction in the adhesive force. Theoretically calculated forces were comparable with measured adhesive forces except for mica which has a highly localized surface potential. The results of this study provide information on the behavior of charged colloidal particles in atmospheric systems.« less

A Review of Control Strategy of the Large-scale of Electric Vehicles Charging and Discharging Behavior

NASA Astrophysics Data System (ADS)

Kong, Lingyu; Han, Jiming; Xiong, Wenting; Wang, Hao; Shen, Yaqi; Li, Ying

2017-05-01

Large scale access of electric vehicles will bring huge challenges to the safe operation of the power grid, and it’s important to control the charging and discharging of the electric vehicle. First of all, from the electric quality and network loss, this paper points out the influence on the grid caused by electric vehicle charging behaviour. Besides, control strategy of electric vehicle charging and discharging has carried on the induction and the summary from the direct and indirect control. Direct control strategy means control the electric charging behaviour by controlling its electric vehicle charging and discharging power while the indirect control strategy by means of controlling the price of charging and discharging. Finally, for the convenience of the reader, this paper also proposed a complete idea of the research methods about how to study the control strategy, taking the adaptability and possibility of failure of electric vehicle control strategy into consideration. Finally, suggestions on the key areas for future research are put up.

Atomic charges of individual reactive chemicals in binary mixtures determine their joint effects: an example of cyanogenic toxicants and aldehydes.

PubMed

Tian, Dayong; Lin, Zhifen; Yin, Daqiang; Zhang, Yalei; Kong, Deyang

2012-02-01

Environmental contaminants are usually encountered as mixtures, and many of these mixtures yield synergistic or antagonistic effects attributable to an intracellular chemical reaction that pose a potential threat on ecological systems. However, how atomic charges of individual chemicals determine their intracellular chemical reactions, and then determine the joint effects for mixtures containing reactive toxicants, is not well understood. To address this issue, the joint effects between cyanogenic toxicants and aldehydes on Photobacterium phosphoreum were observed in the present study. Their toxicological joint effects differed from one another. This difference is inherently related to the two atomic charges of the individual chemicals: the oxygen charge of -CHO (O(aldehyde toxicant)) in aldehyde toxicants and the carbon-atom charge of a carbon chain in the cyanogenic toxicant (C(cyanogenic toxicant)). Based on these two atomic charges, the following QSAR (quantitative structure-activity relationship) model was proposed: When (O(aldehyde toxicant) -C(cyanogenic toxicant) )> -0.125, the joint effect of equitoxic binary mixtures at median inhibition (TU, the sum of toxic units) can be calculated as TU = 1.00 ± 0.20; when (O(aldehyde toxicant) -C(cyanogenic toxicant) ) ≤ -0.125, the joint effect can be calculated using TU = - 27.6 x O (aldehyde toxicant) - 5.22 x C (cyanogenic toxicant) - 6.97 (n = 40, r = 0.887, SE = 0.195, F = 140, p < 0.001, q(2) (Loo) = 0.748; SE is the standard error of the regression, F is the F test statistic). The result provides insight into the relationship between the atomic charges and the joint effects for mixtures containing cyanogenic toxicants and aldehydes. This demonstrates that the essence of the joint effects resulting from intracellular chemical reactions depends on the atomic charges of individual chemicals. The present study provides a possible approach for the development of a QSAR model for mixtures containing reactive toxicants based on the atomic charges. Copyright © 2011 SETAC.

Cost-Effective and Ecofriendly Plug-In Hybrid Electric Vehicle Charging Management

DOE PAGES

Kontou, Eleftheria; Yin, Yafeng; Ge, Ying-en

2017-01-01

In this study we explore two charging management schemes for plug-in hybrid electric vehicles (PHEVs). The PHEV drivers and the government were stakeholders who might have preferred different charging control strategies. For the former, a proposed controlled charging scheme minimized the operational cost during PHEV charge-depleting and sustaining modes. For the latter, the research minimized monetized carbon dioxide emissions from electricity generation for the PHEVs charging, as well as tailpipe emissions for the portion of PHEV trips fueled by gasoline. Hourly driving patterns and electricity data were leveraged. Both were representative of each of the eight North American Electric Reliabilitymore » Corporation regions to examine the results of the proposed schemes. The model accounted for drivers' activity patterns and charging availability spatial and temporal heterogeneity. The optimal charging profiles confirmed the differing nature of the objectives of PHEV drivers and the government; cost-effective charge should occur early in the morning, while ecofriendly charge should be late in the afternoon. Each control's trade-offs between operation cost and emission savings are discussed for each North American Electric Reliability Corporation region. The availability of workplace and public charging was found to affect the optimal charging profiles greatly. Charging control is more efficient for drivers and government when PHEVs have greater electric range.« less

Cost-Effective and Ecofriendly Plug-In Hybrid Electric Vehicle Charging Management

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kontou, Eleftheria; Yin, Yafeng; Ge, Ying-en

In this study we explore two charging management schemes for plug-in hybrid electric vehicles (PHEVs). The PHEV drivers and the government were stakeholders who might have preferred different charging control strategies. For the former, a proposed controlled charging scheme minimized the operational cost during PHEV charge-depleting and sustaining modes. For the latter, the research minimized monetized carbon dioxide emissions from electricity generation for the PHEVs charging, as well as tailpipe emissions for the portion of PHEV trips fueled by gasoline. Hourly driving patterns and electricity data were leveraged. Both were representative of each of the eight North American Electric Reliabilitymore » Corporation regions to examine the results of the proposed schemes. The model accounted for drivers' activity patterns and charging availability spatial and temporal heterogeneity. The optimal charging profiles confirmed the differing nature of the objectives of PHEV drivers and the government; cost-effective charge should occur early in the morning, while ecofriendly charge should be late in the afternoon. Each control's trade-offs between operation cost and emission savings are discussed for each North American Electric Reliability Corporation region. The availability of workplace and public charging was found to affect the optimal charging profiles greatly. Charging control is more efficient for drivers and government when PHEVs have greater electric range.« less

Study on Impact of Electric Vehicles Charging Models on Power Load

NASA Astrophysics Data System (ADS)

Cheng, Chen; Hui-mei, Yuan

2017-05-01

With the rapid increase in the number of electric vehicles, which will lead the power load on grid increased and have an adversely affect. This paper gives a detailed analysis of the following factors, such as scale of the electric cars, charging mode, initial charging time, initial state of charge, charging power and other factors. Monte Carlo simulation method is used to compare the two charging modes, which are conventional charging and fast charging, and MATLAB is used to model and simulate the electric vehicle charging load. The results show that compared with the conventional charging mode, fast charging mode can meet the requirements of fast charging, but also bring great load to the distribution network which will affect the reliability of power grid.

Atom Probe Analysis of Ex Situ Gas-Charged Stable Hydrides.

PubMed

Haley, Daniel; Bagot, Paul A J; Moody, Michael P

2017-04-01

In this work, we report on the atom probe tomography analysis of two metallic hydrides formed by pressurized charging using an ex situ hydrogen charging cell, in the pressure range of 200-500 kPa (2-5 bar). Specifically we report on the deuterium charging of Pd/Rh and V systems. Using this ex situ system, we demonstrate the successful loading and subsequent atom probe analysis of deuterium within a Pd/Rh alloy, and demonstrate that deuterium is likely present within the oxide-metal interface of a native oxide formed on vanadium. Through these experiments, we demonstrate the feasibility of ex situ hydrogen analysis for hydrides via atom probe tomography, and thus a practical route to three-dimensional imaging of hydrogen in hydrides at the atomic scale.

Molecules Without Atoms

NASA Astrophysics Data System (ADS)

Ruth, Anthony; Collins, Laura; Gomes, Kenjiro; Janko, Boldizsar

We present a real-space representation of molecules which results in the normal bonding rules and electronic structure of chemistry without atom-centered coulomb potentials. Using a simple mapping, we can generate atomless molecules from the structure of real molecules. Additionally, molecules without atoms show similar covalent bonding energies and transfer of charge in ionic bonds as real molecules. The atomless molecules contain only the valence and conduction electronic structure of the real molecule. Using the framework of the Atoms in Molecules (AIM) theory of Bader, we prove that the topological features of the valence charge distribution of molecules without atoms are identical to that of real molecules. In particular, the charge basins of atomless molecules show identical location and quantities of representative charge. We compare the accuracy, computational cost, and intuition gained from electronic structure calculations of molecules without atoms with the use of pseudopotentials to represent atomic cores in density functional theory. A. R. acknowledges support from a NASA Space Technology Research Fellowship.

External electric field driven modification of the anomalous and spin Hall conductivities in Fe thin films on MgO(001)

NASA Astrophysics Data System (ADS)

Pradipto, Abdul-Muizz; Akiyama, Toru; Ito, Tomonori; Nakamura, Kohji

2018-01-01

The effects of applying external electric fields to the anomalous and spin Hall conductivities in Fe thin-film models with different layer thicknesses on MgO(001) are investigated by using first-principles calculations. We observe that, for the considered systems, the application of positive electric field associated with the accumulation of negative charges on the Fe side generally decreases (increases) the anomalous (spin) Hall conductivities. The mapping of the Hall conductivities within the two-dimensional Brillouin zone shows that the electric-field-induced modifications are related to the modification of the band structures of the atoms at the interface with the MgO substrate. In particular, the external electric field affects the Hall conductivities via the modifications of the dx z,dy z orbitals, in which the application of positive electric field pushes the minority-spin states of the dx z,dy z bands closer to the Fermi level. Better agreement with the anomalous Hall conductivity for bulk Fe and a more realistic scenario for the electric field modification of Hall conductivities are obtained by using the thicker layers of Fe on MgO (Fe3/MgO and Fe5/MgO).

Quantized impedance dealing with the damping behavior of the one-dimensional oscillator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Jinghao; Zhang, Jing; Li, Yuan

2015-11-15

A quantized impedance is proposed to theoretically establish the relationship between the atomic eigenfrequency and the intrinsic frequency of the one-dimensional oscillator in this paper. The classical oscillator is modified by the idea that the electron transition is treated as a charge-discharge process of a suggested capacitor with the capacitive energy equal to the energy level difference of the jumping electron. The quantized capacitance of the impedance interacting with the jumping electron can lead the resonant frequency of the oscillator to the same as the atomic eigenfrequency. The quantized resistance reflects that the damping coefficient of the oscillator is themore » mean collision frequency of the transition electron. In addition, the first and third order electric susceptibilities based on the oscillator are accordingly quantized. Our simulation of the hydrogen atom emission spectrum based on the proposed method agrees well with the experimental one. Our results exhibits that the one-dimensional oscillator with the quantized impedance may become useful in the estimations of the refractive index and one- or multi-photon absorption coefficients of some nonmagnetic media composed of hydrogen-like atoms.« less

Atomic structure calculations for F-like tungsten

NASA Astrophysics Data System (ADS)

Sunny, Aggarwal

2014-09-01

Energy levels, wavefunction compositions and lifetimes have been computed for all levels of 1s22s22p5, 1s22s2p6, 1s22s22p43s, 1s22s22p43p, and 1s22s22p43d configurations in highly charged F-like tungsten ion. The multiconfigurational Dirac—Fock method (MCDF) is adopted to generate the wavefunctions. We have also presented the transition wavelengths, oscillator strengths, transition probabilities, and line strengths for the electric dipole (E1) and magnetic quadrupole (M2) transition from the 1s22s22p5 ground configuration. We have performed parallel calculations with the flexible atomic code (FAC) for comparing the atomic data. The reliability of present data is assessed by comparison with other theoretical and experimental data available in the literature. Good agreement is found between our results and those obtained using different approaches confirm the quality of our results. Additionally, we have predicted some new atomic data for F-like W that were not available so far and may be important for plasma diagnostic analysis in fusion plasma.

Quantized impedance dealing with the damping behavior of the one-dimensional oscillator

NASA Astrophysics Data System (ADS)

Zhu, Jinghao; Zhang, Jing; Li, Yuan; Zhang, Yong; Fang, Zhengji; Zhao, Peide; Li, Erping

2015-11-01

A quantized impedance is proposed to theoretically establish the relationship between the atomic eigenfrequency and the intrinsic frequency of the one-dimensional oscillator in this paper. The classical oscillator is modified by the idea that the electron transition is treated as a charge-discharge process of a suggested capacitor with the capacitive energy equal to the energy level difference of the jumping electron. The quantized capacitance of the impedance interacting with the jumping electron can lead the resonant frequency of the oscillator to the same as the atomic eigenfrequency. The quantized resistance reflects that the damping coefficient of the oscillator is the mean collision frequency of the transition electron. In addition, the first and third order electric susceptibilities based on the oscillator are accordingly quantized. Our simulation of the hydrogen atom emission spectrum based on the proposed method agrees well with the experimental one. Our results exhibits that the one-dimensional oscillator with the quantized impedance may become useful in the estimations of the refractive index and one- or multi-photon absorption coefficients of some nonmagnetic media composed of hydrogen-like atoms.

Real-space imaging of a topologically protected edge state with ultracold atoms in an amplitude-chirped optical lattice

PubMed Central

Leder, Martin; Grossert, Christopher; Sitta, Lukas; Genske, Maximilian; Rosch, Achim; Weitz, Martin

2016-01-01

To describe a mobile defect in polyacetylene chains, Su, Schrieffer and Heeger formulated a model assuming two degenerate energy configurations that are characterized by two different topological phases. An immediate consequence was the emergence of a soliton-type edge state located at the boundary between two regions of different configurations. Besides giving first insights in the electrical properties of polyacetylene materials, interest in this effect also stems from its close connection to states with fractional charge from relativistic field theory. Here, using a one-dimensional optical lattice for cold rubidium atoms with a spatially chirped amplitude, we experimentally realize an interface between two spatial regions of different topological order in an atomic physics system. We directly observe atoms confined in the edge state at the intersection by optical real-space imaging and characterize the state as well as the size of the associated energy gap. Our findings hold prospects for the spectroscopy of surface states in topological matter and for the quantum simulation of interacting Dirac systems. PMID:27767054

A multiscale model for charge inversion in electric double layers

NASA Astrophysics Data System (ADS)

Mashayak, S. Y.; Aluru, N. R.

2018-06-01

Charge inversion is a widely observed phenomenon. It is a result of the rich statistical mechanics of the molecular interactions between ions, solvent, and charged surfaces near electric double layers (EDLs). Electrostatic correlations between ions and hydration interactions between ions and water molecules play a dominant role in determining the distribution of ions in EDLs. Due to highly polar nature of water, near a surface, an inhomogeneous and anisotropic arrangement of water molecules gives rise to pronounced variations in the electrostatic and hydration energies of ions. Classical continuum theories fail to accurately describe electrostatic correlations and molecular effects of water in EDLs. In this work, we present an empirical potential based quasi-continuum theory (EQT) to accurately predict the molecular-level properties of aqueous electrolytes. In EQT, we employ rigorous statistical mechanics tools to incorporate interatomic interactions, long-range electrostatics, correlations, and orientation polarization effects at a continuum-level. Explicit consideration of atomic interactions of water molecules is both theoretically and numerically challenging. We develop a systematic coarse-graining approach to coarse-grain interactions of water molecules and electrolyte ions from a high-resolution atomistic scale to the continuum scale. To demonstrate the ability of EQT to incorporate the water orientation polarization, ion hydration, and electrostatic correlations effects, we simulate confined KCl aqueous electrolyte and show that EQT can accurately predict the distribution of ions in a thin EDL and also predict the complex phenomenon of charge inversion.

Polarization reversal due to charge injection in ferroelectric films

NASA Astrophysics Data System (ADS)

Bühlmann, S.; Colla, E.; Muralt, P.

2005-12-01

The origin of a recently reported peculiar phenomenon—polarization reversal against the applied electric field in ferroelectric thin films [M. Aplanalp and P. Günter, Ferroelectrics 258, 3 (2001), T. Morita and Y. Cho, Appl. Phys. Lett. 84, 257 (2004)]—has been identified. The phenomenon is observed when poling a ferroelectric film with a large electric field applied to a conductive tip of an atomic force microscope (AFM). The effect seems to be of quite general nature as it has been observed on BaTiO3 [Aplanalp , Phys. Rev. Lett. 86, 5799 (2001)] as well as on LiTaO3 films [I. Morita and Y. Cho Appl. Phys. Lett. 84, 257 (2004)]. It was proposed that this switching is provoked by mechanical stress due to the Maxwell force between tip and bottom electrode [Aplanalp , Phys. Rev. Lett. 86, 5799 (2001)]. We have studied the same phenomenon in PbZr0.4Ti0.6O3 (PZT) thin films, deposited as epitaxial film on conductive, Nb-doped SrTiO3 single crystals. New experimental evidence strongly supports a different explanation. The poling process is accompanied by considerable charge injection leading to important space charges inside the ferroelectric film. These charges finally can lead, for given conditions, to a polarization reversal when the applied voltage to the conductive AFM tip is set to zero. Two analytical models are proposed to explain field inversion in the upper part of the film.

77 FR 134 - In the Matter of Yankee Atomic Electric Company; Northeast Utilities; NSTAR (Yankee Nuclear Power...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-03

... Matter of Yankee Atomic Electric Company; Northeast Utilities; NSTAR (Yankee Nuclear Power Station); Order Approving Application Regarding Proposed Merger I Yankee Atomic Electric Company (Yankee Atomic or... (together, the [[Page 135

Electrically tunable magnetic configuration on vacancy-doped GaSe monolayer

NASA Astrophysics Data System (ADS)

Tang, Weiqing; Ke, Congming; Fu, Mingming; Wu, Yaping; Zhang, Chunmiao; Lin, Wei; Lu, Shiqiang; Wu, Zhiming; Yang, Weihuang; Kang, Junyong

2018-03-01

Group-IIIA metal-monochalcogenides with the enticing properties have attracted tremendous attention across various scientific disciplines. With the aim to satisfy the multiple demands of device applications, here we report a design framework on GaSe monolayer in an effort to tune the electronic and magnetic properties through a dual modulation of vacancy doping and electric field. A half-metallicity with a 100% spin polarization is generated in a Ga vacancy doped GaSe monolayer due to the nonbonding 4p electronic orbital of the surrounding Se atoms. The stability of magnetic moment is found to be determined by the direction of applied electric field. A switchable magnetic configuration in Ga vacancy doped GaSe monolayer is achieved under a critical electric field of 0.6 V/Å. Electric field induces redistribution of the electronic states. Finally, charge transfers are found to be responsible for the controllable magnetic structure in this system. The magnetic modulation on GaSe monolayer in this work offers some references for the design and fabrication of tunable two-dimensional spintronic device.

Influence of annealing atmosphere on formation of electrically-active defects in rutile TiO2

NASA Astrophysics Data System (ADS)

Zimmermann, C.; Bonkerud, J.; Herklotz, F.; Sky, T. N.; Hupfer, A.; Monakhov, E.; Svensson, B. G.; Vines, L.

2018-04-01

Electronic states in the upper part of the bandgap of reduced and/or hydrogenated n-type rutile TiO2 single crystals have been studied by means of thermal admittance and deep-level transient spectroscopy measurements. The studies were performed at sample temperatures between 28 and 300 K. The results reveal limited charge carrier freeze-out even at 28 K and evidence the existence of dominant shallow donors with ionization energies below 25 meV. Interstitial atomic hydrogen is considered to be a major contributor to these shallow donors, substantiated by infrared absorption measurements. Three defect energy levels with positions of about 70 meV, 95 meV, and 120 meV below the conduction band edge occur in all the studied samples, irrespective of the sample production batch and the post-growth heat treatment used. The origin of these levels is discussed in terms of electron polarons, intrinsic point defects, and/or common residual impurities, where especially interstitial titanium atoms, oxygen vacancies, and complexes involving Al atoms appear as likely candidates. In contrast, no common deep-level defect, exhibiting a charge state transition in the 200-700 meV range below the conduction band edge, is found in different samples. This may possibly indicate a strong influence on deep-level defects by the post-growth heat treatments employed.

Nanoscale characterization of the electrical properties of oxide electrodes at the organic semiconductor-oxide electrode interface in organic solar cells

NASA Astrophysics Data System (ADS)

MacDonald, Gordon Alex

This dissertation focuses on characterizing the nanoscale and surface averaged electrical properties of transparent conducting oxide electrodes such as indium tin oxide (ITO) and transparent metal-oxide (MO) electron selective interlayers (ESLs), such as zinc oxide (ZnO), the ability of these materials to rapidly extract photogenerated charges from organic semiconductors (OSCs) used in organic photovoltaic (OPV) cells, and evaluating their impact on the power conversion efficiency (PCE) of OPV devices. In Chapter 1, we will introduce the fundamental principles, benefits, and the key innovations that have advanced this technology. In Chapter 2 of this dissertation, we demonstrate an innovative application of conductive probe atomic force microscopy (CAFM) to map the nanoscale electrical heterogeneity at the interface between ITO, and a well-studied OSC, copper phthalocyanine (CuPc).(MacDonald et al. (2012) ACS Nano, 6, p. 9623) In this work we collected arrays of current-voltage (J-V) curves, using a CAFM probe as the top contact of CuPc/ITO systems, to map the local J-V responses. By comparing J-V responses to known models for charge transport, we were able to determine if the local rate-limiting-step for charge transport is through the OSC (ohmic) or the CuPc/ITO interface (non-ohmic). Chapter 3 focus on the electrical property characterization of RF-magnetron sputtered ZnO (sp-ZnO) ESL films on ITO substrates. We have shown that the energetic alignment of ESLs and the OSC active materials plays a critical role in determining the PCE of OPV devices and UV light soaking sensitivity. We have used a combination of device testing, modeling, and impedance spectroscopy to characterize the effects that energetic alignment has on the charge carrier transport and distribution within the OPV device. In Chapter 4 we demonstrate that the local properties of sp-ZnO films varies as a function of the underlying ITO crystal face. We show that the local ITO crystal face determines the local nucleation and growth of the sp-ZnO films and, in turn, affects the nanoscale distribution of electrical and chemical properties. These studies have contributed to a detailed understanding of the role that electrical heterogeneity, insulating barriers and energetic alignment at MO/OSC interfaces play in OPV PCE.

Measuring Charge Collection Efficiency in Diamond Vertex Detectors

NASA Astrophysics Data System (ADS)

Josey, Brian; Seidel, Sally; Hoeferkamp, Martin

2011-10-01

As currently used at the Large Hadron Collider, vertex detectors are composed primarily of silicon sensors that image particle tracks by detecting the creation of electron-hole pairs caused by the excitation of the silicon atoms. We are investigating replacing these silicon detectors with detectors made out of diamond. Diamond is advantageous due to its radiation hardness. We are measuring the charge collection efficiency of diamond as a function of fluence. We are building a characterization station. Diamond samples will be placed into the characterization station and exposed to a strontium-90 beta source, before and after I irradiate them with 800 MeV protons at LANL. The radiation from the Sr-90 source will create electron-hole pairs. These will be read out by applying an electric field across the sample. The system is triggered by a scintillator-photomultiplier tube assembly. The goal of this measurement is to record collected charge as a function of bias voltage. The diamond charge collection data will be compared to silicon and predictions about detector operation at the LHC will be made.

Tailoring the charge carrier in few layers MoS2 field-effect transistors by Au metal adsorbate

NASA Astrophysics Data System (ADS)

Singh, Arun Kumar; Pandey, Rajiv K.; Prakash, Rajiv; Eom, Jonghwa

2018-04-01

It is an essential to tune the charge carrier concentrations in semiconductor in order to approach high-performance of the electronic and optoelectronic devices. Here, we report the effect of thin layer of gold (Au) metal on few layer (FL) molybdenum disulfide (MoS2) by atomic force microscopy (AFM), Raman spectroscopy and electrical charge transport measurements. The Raman spectra and charge transport measurements show that Au thin layer affect the electronic properties of the FL MoS2. After deposition of Au thin layer, the threshold voltages of FL MoS2 field-effect transistors (FETs) shift towards positive gate voltages, this reveal the p-doping in FL MoS2 nanosheets. The shift of peak frequencies of the Raman bands are also analyzed after the deposition of Au metal films of different thickness on FL MoS2 nanosheets. The surface morphology of Au metal on FL MoS2 is characterized by AFM and shows the smoother and denser film in comparison to Au metal on SiO2.

Alternative Fuels Data Center: Electric Vehicle Charging Network Expands at

Science.gov Websites

National Parks Electric Vehicle Charging Network Expands at National Parks to someone by E-mail Share Alternative Fuels Data Center: Electric Vehicle Charging Network Expands at National Parks on Facebook Tweet about Alternative Fuels Data Center: Electric Vehicle Charging Network Expands at National

Alternative Fuels Data Center: Electric Vehicle Charging for Multi-Unit

Science.gov Websites

Dwellings Electric Vehicle Charging for Multi-Unit Dwellings to someone by E-mail Share Alternative Fuels Data Center: Electric Vehicle Charging for Multi-Unit Dwellings on Facebook Tweet about Alternative Fuels Data Center: Electric Vehicle Charging for Multi-Unit Dwellings on Twitter Bookmark

Alternative Fuels Data Center: Idaho Surges Ahead with Electric Vehicle

Science.gov Websites

Charging Idaho Surges Ahead with Electric Vehicle Charging to someone by E-mail Share Alternative Fuels Data Center: Idaho Surges Ahead with Electric Vehicle Charging on Facebook Tweet about Alternative Fuels Data Center: Idaho Surges Ahead with Electric Vehicle Charging on Twitter Bookmark

First-principles study of structure, electronic properties and stability of tungsten adsorption on TiC(111) surface with disordered vacancies

NASA Astrophysics Data System (ADS)

Ilyasov, Victor V.; Pham, Khang D.; Zhdanova, Tatiana P.; Phuc, Huynh V.; Hieu, Nguyen N.; Nguyen, Chuong V.

2017-12-01

In this paper, we systematically investigate the atomic structure, electronic and thermodynamic properties of adsorbed W atoms on the polar Ti-terminated TixCy (111) surface with different configurations of adsorptions using first principle calculations. The bond length, adsorption energy, and formation energy for different reconstructions of the atomic structure of the W/TixCy (111) systems were established. The effect of the tungsten coverage on the electronic structure and the adsorption mechanism of tungsten atom on the TixCy (111) are also investigated. We also suggest the possible mechanisms of W nucleation on the TixCy (111) surface. The effective charges on W atoms and nearest-neighbor atoms in the examined reconstructions were identified. Additionally, we have established the charge transfer from titanium atom to tungsten and carbon atoms which determine by the reconstruction of the local atomic and electronic structures. Our calculations showed that the charge transfer correlates with the electronegativity of tungsten and nearest-neighbor atoms. We also determined the effective charge per atom of titanium, carbon atoms, and neighboring adsorbed tungsten atom in different binding configurations. We found that, with reduction of the lattice symmetry associated with titanium and carbon vacancies, the adsorption energy increases by 1.2 times in the binding site A of W/TixCy systems.

Interaction between electrically charged droplets in microgravity

NASA Astrophysics Data System (ADS)

Brandenbourger, Martin; Caps, Herve; Hardouin, Jerome; Vitry, Youen; Boigelot, Bernard; Dorbolo, Stephane; Grasp Team; Beams Collaboration

2015-11-01

The past ten years, electrically charged droplets have been studied tremendously for their applications in industry (electrospray, electrowetting,...). However, charged droplets are also present in nature. Indeed, it has been shown that the droplets falling from thunderclouds possess an excess of electric charges. Moreover, some research groups try to use the electrical interaction between drops in order to control the coalescence between cloud droplets and control rain generation. The common way to study this kind of system is to make hypothesis on the interaction between two charged drops. Then, these hypothesis are extended to a system of thousands of charged droplets. Thanks to microgravity conditions, we were able to study the interaction between two electrically charged droplets. In practice, the charged droplets were propelled one in front of the other at low speed (less than 1 m/s). The droplets trajectory is studied for various charges and volumes. The repulsion between two charged drops is correctly fitted by a simple Coulomb repulsion law. In the case of attractive interactions, we discuss the collisions observed as a function of the droplets speed, volume and electric charges. Thanks to FNRS for financial support.

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.

PubMed

Yang, Yang; Yu, Haibo; York, Darrin; Cui, Qiang; Elstner, Marcus

2007-10-25

The standard self-consistent-charge density-functional-tight-binding (SCC-DFTB) method (Phys. Rev. B 1998, 58, 7260) is derived by a second-order expansion of the density functional theory total energy expression, followed by an approximation of the charge density fluctuations by charge monopoles and an effective damped Coulomb interaction between the atomic net charges. The central assumptions behind this effective charge-charge interaction are the inverse relation of atomic size and chemical hardness and the use of a fixed chemical hardness parameter independent of the atomic charge state. While these approximations seem to be unproblematic for many covalently bound systems, they are quantitatively insufficient for hydrogen-bonding interactions and (anionic) molecules with localized net charges. Here, we present an extension of the SCC-DFTB method to incorporate third-order terms in the charge density fluctuations, leading to chemical hardness parameters that are dependent on the atomic charge state and a modification of the Coulomb scaling to improve the electrostatic treatment within the second-order terms. These modifications lead to a significant improvement in the description of hydrogen-bonding interactions and proton affinities of biologically relevant molecules.

Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer.

PubMed

Pierucci, Debora; Brumme, Thomas; Girard, Jean-Christophe; Calandra, Matteo; Silly, Mathieu G; Sirotti, Fausto; Barbier, Antoine; Mauri, Francesco; Ouerghi, Abdelkarim

2016-09-15

The transport properties of few-layer graphene are the directly result of a peculiar band structure near the Dirac point. Here, for epitaxial graphene grown on SiC, we determine the effect of charge transfer from the SiC substrate on the local density of states (LDOS) of trilayer graphene using scaning tunneling microscopy/spectroscopy and angle resolved photoemission spectroscopy (ARPES). Different spectra are observed and are attributed to the existence of two stable polytypes of trilayer: Bernal (ABA) and rhomboedreal (ABC) staking. Their electronic properties strongly depend on the charge transfer from the substrate. We show that the LDOS of ABC stacking shows an additional peak located above the Dirac point in comparison with the LDOS of ABA stacking. The observed LDOS features, reflecting the underlying symmetry of the two polytypes, were reproduced by explicit calculations within density functional theory (DFT) including the charge transfer from the substrate. These findings demonstrate the pronounced effect of stacking order and charge transfer on the electronic structure of trilayer or few layer graphene. Our approach represents a significant step toward understand the electronic properties of graphene layer under electrical field.

Solid state cloaking for electrical charge carrier mobility control

DOEpatents

Zebarjadi, Mona; Liao, Bolin; Esfarjani, Keivan; Chen, Gang

2015-07-07

An electrical mobility-controlled material includes a solid state host material having a controllable Fermi energy level and electrical charge carriers with a charge carrier mobility. At least one Fermi level energy at which a peak in charge carrier mobility is to occur is prespecified for the host material. A plurality of particles are distributed in the host material, with at least one particle disposed with an effective mass and a radius that minimize scattering of the electrical charge carriers for the at least one prespecified Fermi level energy of peak charge carrier mobility. The minimized scattering of electrical charge carriers produces the peak charge carrier mobility only at the at least one prespecified Fermi level energy, set by the particle effective mass and radius, the charge carrier mobility being less than the peak charge carrier mobility at Fermi level energies other than the at least one prespecified Fermi level energy.

New Radiation Zones on Jupiter

NASA Image and Video Library

2017-12-11

This graphic shows a new radiation zone surrounding Jupiter, located just above the atmosphere near the equator, that has been discovered by NASA's Juno mission. The new radiation zone is depicted here as a glowing blue area around the planet's middle. This radiation zone includes energetic hydrogen, oxygen and sulfur ions moving at close to the speed of light (referred to as "relativistic" speeds). It resides inside Jupiter's previously known radiation belts. The zone was identified by the mission's Jupiter Energetic Particle Detector Instrument (JEDI), enabled by Juno's unique close approach to the planet during the spacecraft's science flybys (2,100 miles or 3,400 kilometers from the cloud tops). Juno scientists believe the particles creating this region of intense radiation are derived from energetic neutral atoms -- that is, fast-moving atoms without an electric charge -- coming from the tenuous gas around Jupiter's moons Io and Europa. The neutral atoms then become ions -- atoms with an electric charge -- as their electrons are stripped away by interaction with the planet's upper atmosphere. (This discovery is discussed further in an issue of the journal Geophysical Research Letters [Kollmann et al. (2017), Geophys. Res. Lett., 44, 5259-5268].) Juno also has detected signatures of a population of high-energy, heavy ions in the inner edges of Jupiter's relativistic electron radiation belt. This radiation belt was previously understood to contain mostly electrons moving at near light speed. The signatures of the heavy ions are observed at high latitude locations within the electron belt -- a region not previously explored by spacecraft. The origin and exact species of these heavy ions is not yet understood. Juno's Stellar Reference Unit (SRU-1) star camera detects the signatures of this population as extremely high noise in images collected as part of the mission's radiation monitoring investigation. The locations where the heavy ions were detected are indicated on the graphic by two bright, glowing spots along Juno's flight path past the planet, which is shown as a white line. The invisible lines of Jupiter's magnetic field are also portrayed here for context as faint, bluish lines. https://photojournal.jpl.nasa.gov/catalog/PIA22179

Acceleration of metal-atom diffusion in electric field at metal/insulator interfaces: First-principles study

NASA Astrophysics Data System (ADS)

Nagasawa, Riki; Asayama, Yoshihiro; Nakayama, Takashi

2018-04-01

Metal-atom diffusion from metal electrodes into SiO2 in electric fields was studied using first-principles calculations. It was shown in the case without electric field that the diffusion barrier of a metal atom is mainly made of the cohesive energy of bulk metal layers, while the shape of the diffusion potential reflects the hybridization of the metal-atom state with metal-induced gap states (MIGSs) and the electron transfer between the metal atom and the electrode. We found that the metal-atom diffusion is markedly accelerated by the applied electric field, such that the diffusion barrier ϕB(E) decreases almost linearly with increasing electric field strength E. By analyzing the physical origins of the metal-atom diffusion, we derived the universal formula to estimate the diffusion barrier in the electric field, which is closely related to MIGSs.

Alternative Fuels Data Center: Charging Plug-In Electric Vehicles in Public

Science.gov Websites

in Public to someone by E-mail Share Alternative Fuels Data Center: Charging Plug-In Electric Vehicles in Public on Facebook Tweet about Alternative Fuels Data Center: Charging Plug-In Electric Vehicles in Public on Twitter Bookmark Alternative Fuels Data Center: Charging Plug-In Electric Vehicles in

Alternative Fuels Data Center: New York Broadens Network for Electric

Science.gov Websites

Vehicle Charging New York Broadens Network for Electric Vehicle Charging to someone by E-mail Share Alternative Fuels Data Center: New York Broadens Network for Electric Vehicle Charging on Facebook Tweet about Alternative Fuels Data Center: New York Broadens Network for Electric Vehicle Charging on

X-ray Sensitive Material

DTIC Science & Technology

2015-12-01

The research resulted in a composite material that holds a quasi-permanent electric charge and rapidly discharges the electric charge upon X-ray...quasi-permanent electric charge and rapidly discharge the electric charge upon X-ray exposure. The composite material combined the properties of an...9 7. Schematic of Circuit for Recording Sample’s Capacitor Discharge ............... 12 8. Schematic of Circuit for

Electrical structure in two thunderstorm anvil clouds

NASA Technical Reports Server (NTRS)

Marshall, Thomas C.; Rust, W. David; Winn, William P.; Gilbert, Kenneth E.

1989-01-01

Electrical structures in two thunderstorm anvil clouds (or 'anvils'), one in New Mexico, the other in Oklahoma, were investigated, using measurements of electric field by balloon-carried instruments and a one-dimensional model to calculate the time and spatial variations of electrical parameters in the clear air below the anvil. The electric field soundings through the two thunderstorm anvils showed similar charge structures; namely, negatively charged screening layers on the top and the bottom surfaces, a layer of positive charge in the interior, and one or two layers of zero charge. It is suggested that the positive charge originated in the main positive charge region normally found at high altitudes in the core of thunderclouds, and the negatively charged layers probably formed as screening layers, resulting from the discontinuity in the electrical conductivity at the cloud boundaries.

Charge sniffer for electrostatics demonstrations

NASA Astrophysics Data System (ADS)

Dinca, Mihai P.

2011-02-01

An electronic electroscope with a special design for demonstrations and experiments on static electricity is described. It operates as an electric charge sniffer by detecting slightly charged objects when they are brought to the front of its sensing electrode. The sniffer has the advantage of combining high directional sensitivity with a logarithmic bar display. It allows for the identification of electric charge polarity during charge separation by friction, peeling, electrostatic induction, batteries, or secondary coils of power transformers. Other experiments in electrostatics, such as observing the electric field of an oscillating dipole and the distance dependence of the electric field generated by simple charge configurations, are also described.

Carbon-based supercapacitors produced by activation of graphene.

PubMed

Zhu, Yanwu; Murali, Shanthi; Stoller, Meryl D; Ganesh, K J; Cai, Weiwei; Ferreira, Paulo J; Pirkle, Adam; Wallace, Robert M; Cychosz, Katie A; Thommes, Matthias; Su, Dong; Stach, Eric A; Ruoff, Rodney S

2011-06-24

Supercapacitors, also called ultracapacitors or electrochemical capacitors, store electrical charge on high-surface-area conducting materials. Their widespread use is limited by their low energy storage density and relatively high effective series resistance. Using chemical activation of exfoliated graphite oxide, we synthesized a porous carbon with a Brunauer-Emmett-Teller surface area of up to 3100 square meters per gram, a high electrical conductivity, and a low oxygen and hydrogen content. This sp(2)-bonded carbon has a continuous three-dimensional network of highly curved, atom-thick walls that form primarily 0.6- to 5-nanometer-width pores. Two-electrode supercapacitor cells constructed with this carbon yielded high values of gravimetric capacitance and energy density with organic and ionic liquid electrolytes. The processes used to make this carbon are readily scalable to industrial levels.

Carbon-Based Supercapacitors Produced by Activation of Graphene

NASA Astrophysics Data System (ADS)

Zhu, Yanwu; Murali, Shanthi; Stoller, Meryl D.; Ganesh, K. J.; Cai, Weiwei; Ferreira, Paulo J.; Pirkle, Adam; Wallace, Robert M.; Cychosz, Katie A.; Thommes, Matthias; Su, Dong; Stach, Eric A.; Ruoff, Rodney S.

2011-06-01

Supercapacitors, also called ultracapacitors or electrochemical capacitors, store electrical charge on high-surface-area conducting materials. Their widespread use is limited by their low energy storage density and relatively high effective series resistance. Using chemical activation of exfoliated graphite oxide, we synthesized a porous carbon with a Brunauer-Emmett-Teller surface area of up to 3100 square meters per gram, a high electrical conductivity, and a low oxygen and hydrogen content. This sp2-bonded carbon has a continuous three-dimensional network of highly curved, atom-thick walls that form primarily 0.6- to 5-nanometer-width pores. Two-electrode supercapacitor cells constructed with this carbon yielded high values of gravimetric capacitance and energy density with organic and ionic liquid electrolytes. The processes used to make this carbon are readily scalable to industrial levels.

Electrical characterization of n/p-type nickel silicide/silicon junctions by Sb segregation.

PubMed

Jun, Myungsim; Park, Youngsam; Hyun, Younghoon; Choi, Sung-Jin; Zyung, Taehyung; Jang, Moongyu

2011-08-01

In this paper, n/p-type nickel-silicided Schottky diodes were fabricated by incorporating antimony atoms near the nickel silicide/Si junction interface and the electrical characteristics were studied through measurements and simulations. The effective Schottky barrier height (SBH) for electron, extracted from the thermionic emission model, drastically decreased from 0.68 to less than 0.1 eV while that for hole slightly increased from 0.43 to 0.53 eV. In order to identify the current conduction mechanisms, the experimental current-temperature-voltage characteristics for the n-type diode were fitted based on various models for transport of charge carrier in Schottky diodes. As the result, the large change in effective SBH for electron is ascribed to trap-assisted tunneling rather than barrier height inhomogeneity.

Local control of the resistivity of graphene through mechanically induced switching of a ferroelectric superlattice

NASA Astrophysics Data System (ADS)

Humed Yusuf, Mohammed; Gura, Anna; Du, Xu; Dawber, Matthew

2017-06-01

We exploit nanoscale mechanically induced switching of an artificially layered ferroelectric material, used as an active substrate, to achieve the local manipulation of the electrical transport properties of graphene. In Graphene Ferroelectric Field Effect Transistors (GFeFETs), the graphene channel’s charge state is controlled by an underlying ferroelectric layer. The tip of an atomic force microscope (AFM) can be used to mechanically ‘write’ nanoscale regions of the graphene channel and ‘read’ off the modulation in the transport behavior. The written features associated with the switching of ferroelectric domains remain polarized until an electrical reset operation is carried out. Our result provides a method for flexible and reversible nano-scale manipulation of the transport properties of a broad class of 2D materials.

Effect of co-doping process on topography, optical and electrical properties of ZnO nanostructured

NASA Astrophysics Data System (ADS)

Mohamed, R.; Mamat, M. H.; Malek, M. F.; Ismail, A. S.; Yusoff, M. M.; Syamsir, S. A.; Khusaimi, Z.; Rusop, M.

2018-05-01

We investigated of Undoped ZnO and Magnesium (Mg)-Aluminium (Al) co-doped Zinc Oxide (MAZO) nanostructured films were prepared by sol gel spin coating technique. The surface topography was analyzed using Atomic Force Microscopy (AFM). Based on the AFM results, Root Mean Square (RMS) of MAZO films have rougher surface compared to pure ZnO films. The optical and electrical properties of thin film samples were characterized using Uv-Vis spectroscopy and two point probes, current-voltage (I-V) measurements. The transmittance spectra for both thin samples was above 80% in the visible wavelength. The MAZO film shows the highest conductivity compared to pure ZnO films. This result indicates that the improvement of carrier mobility throughout doping process and possibly contribute by extra ion charge.

Incoherent radar spectra in the auroral ionosphere in the presence of a large electric field: The effect of O+-O+ Coulomb collisions

NASA Astrophysics Data System (ADS)

Barghouthi, I. A.

2005-06-01

We have used Monte Carlo simulations of O+ velocity distributions in the high latitude F- region to improve the calculation of incoherent radar spectra in auroral ionosphere. The Monte Carlo simulation includes ionneutral, O+-O collisions (resonant charge exchange and polarization interaction) as well as O+-O+ Coulomb self-collisions. At high altitudes, atomic oxygen O and atomic oxygen ion O+ dominate the composition of the auroral ionosphere and consequently, the influence of O+-O+ Coulomb collisions becomes significant. In this study we consider the effect of O+-O+ Coulomb collisions on the incoherent radar spectra in the presence of large electric field (100 mVm-1). As altitude increases (i.e. the ion-to-neutral density ratio increases) the role of O+-O+ Coulomb self-collisions becomes significant, therefore, the one-dimensional, 1-D, O+ ion velocity distribution function becomes more Maxwellian and the features of the radar spectrum corresponding to non-Maxwellian ion velocity distribution (e.g. baby bottle and triple hump shapes) evolve to Maxwellian ion velocity distribution (single and double hump shapes). Therefore, O+-O+ Coulomb self-collisions act to isotropize the 1-D O+ velocity distribution by transferring thermal energy from the perpendicular direction to the parallel direction, however the convection electric field acts to drive the O+ ions away from equilibrium and consequently, non-Maxwellian O+ ion velocity distributions appeared. Therefore, neglecting O+-O+ Coulomb self-collisions overestimates the effect of convection electric field.

Contribution of Charged Groups to the Enthalpic Stabilization of the Folded States of Globular Proteins

PubMed Central

Dadarlat, Voichita M.; Post, Carol Beth

2016-01-01

In this paper we use the results from all atom MD simulations of proteins and peptides to assess individual contribution of charged atomic groups to the enthalpic stability of the native state of globular proteins and investigate how the distribution of charged atomic groups in terms of solvent accessibility relates to protein enthalpic stability. The contributions of charged groups is calculated using a comparison of nonbonded interaction energy terms from equilibrium simulations of charged amino acid dipeptides in water (the “unfolded state”) and charged amino acids in globular proteins (the “folded state”). Contrary to expectation, the analysis shows that many buried, charged atomic groups contribute favorably to protein enthalpic stability. The strongest enthalpic contributions favoring the folded state come from the carboxylate (COO−) groups of either Glu or Asp. The contributions from Arg guanidinium groups are generally somewhat stabilizing, while NH3+ groups from Lys contribute little toward stabilizing the folded state. The average enthalpic gain due to the transfer of a methyl group in an apolar amino acid from solution to the protein interior is described for comparison. Notably, charged groups that are less exposed to solvent contribute more favorably to protein native-state enthalpic stability than charged groups that are solvent exposed. While solvent reorganization/release has favorable contributions to folding for all charged atomic groups, the variation in folded state stability among proteins comes mainly from the change in the nonbonded interaction energy of charged groups between the unfolded and folded states. A key outcome is that the calculated enthalpic stabilization is found to be inversely proportional to the excess charge density on the surface, in support of an hypothesis proposed previously. PMID:18303881

Radical Chemistry and Charge Manipulation with an Atomic Force Microscope

NASA Astrophysics Data System (ADS)

Gross, Leo

The fuctionalization of tips by atomic manipulation dramatically increased the resolution of atomic force microscopy (AFM). The combination of high-resolution AFM with atomic manipulation now offers the unprecedented possibility to custom-design individual molecules by making and breaking bonds with the tip of the microscope and directly characterizing the products on the atomic scale. We recently applied this technique to generate and study reaction intermediates and to investigate chemical reactions trigged by atomic manipulation. We formed diradicals by dissociating halogen atoms and then reversibly triggered ring-opening and -closing reactions via atomic manipulation, allowing us to switch and control the molecule's reactivity, magnetic and optical properties. Additional information about charge states and charge distributions can be obtained by Kelvin probe force spectroscopy. On multilayer insulating films we investigated single-electron attachment, detachment and transfer between individual molecules. EU ERC AMSEL (682144), EU project PAMS (610446).

Piezoelectric and semiconducting coupled power generating process of a single ZnO belt/wire. A technology for harvesting electricity from the environment.

PubMed

Song, Jinhui; Zhou, Jun; Wang, Zhong Lin

2006-08-01

This paper presents the experimental observation of piezoelectric generation from a single ZnO wire/belt for illustrating a fundamental process of converting mechanical energy into electricity at nanoscale. By deflecting a wire/belt using a conductive atomic force microscope tip in contact mode, the energy is first created by the deflection force and stored by piezoelectric potential, and later converts into piezoelectric energy. The mechanism of the generator is a result of coupled semiconducting and piezoelectric properties of ZnO. A piezoelectric effect is required to create electric potential of ionic charges from elastic deformation; semiconducting property is necessary to separate and maintain the charges and then release the potential via the rectifying behavior of the Schottky barrier at the metal-ZnO interface, which serves as a switch in the entire process. The good conductivity of ZnO is rather unique because it makes the current flow possible. This paper demonstrates a principle for harvesting energy from the environment. The technology has the potential of converting mechanical movement energy (such as body movement, muscle stretching, blood pressure), vibration energy (such as acoustic/ultrasonic wave), and hydraulic energy (such as flow of body fluid, blood flow, contraction of blood vessels) into electric energy that may be sufficient for self-powering nanodevices and nanosystems in applications such as in situ, real-time, and implantable biosensing, biomedical monitoring, and biodetection.

Influence of inelastic Rydberg atom-atom collisional process on kinetic and optical properties of low-temperature laboratory and astrophysical plasmas

NASA Astrophysics Data System (ADS)

Klyucharev, A. N.; Bezuglov, N. N.; Mihajlov, A. A.; Ignjatović, Lj M.

2010-11-01

Elementary processes in plasma phenomena traditionally attract physicist's attention. The channel of charged-particle formation in Rydberg atom-atom thermal and sub-thermal collisions (the low temperature plasmas conditions) leads to creation of the molecular ions - associative ionization (AI). atomic ions - Penning-like ionization (PI) and the pair of the negative and positive ions. In our universe the chemical composition of the primordial gas consists mainly of Hydrogen and Helium (H, H-, H+, H2, He,He+). Hydrogen-like alkali-metal Lithium (Li, Li+,Li-) and combinations (HeH+, LiH-, LiH+). There is a wide range of plasma parameters in which the Rydberg atoms of the elements mentioned above make the dominant contribution to ionization and that process may be regarded as a prototype of the elementary process of light excitation energy transformation into electric one. The latest stochastic version of chemi-ionisation (AI+PI) on Rydberg atom-atom collisions extends the treatment of the "dipole resonant" model by taking into account redistribution of population over a range of Rydberg states prior to ionization. This redistribution is modelled as diffusion within the frame of stochastic dynamic of the Rydberg electron in the Rydberg energy spectrum. This may lead to anomalies of Rydberg atom spectra. Another result obtained in recent time is understanding that experimental results on chemi-ionization relate to the group of mixed Rydberg atom closed to the primary selected one. The Rydberg atoms ionisation theory today makes a valuable contribution in the deterministic and stochastic approaches correlation in atomic physic.

Atomic-layer-deposited Al2O3 and HfO2 on InAlAs: A comparative study of interfacial and electrical characteristics

NASA Astrophysics Data System (ADS)

Wu, Li-Fan; Zhang, Yu-Ming; Lv, Hong-Liang; Zhang, Yi-Men

2016-10-01

Al2O3 and HfO2 thin films are separately deposited on n-type InAlAs epitaxial layers by using atomic layer deposition (ALD). The interfacial properties are revealed by angle-resolved x-ray photoelectron spectroscopy (AR-XPS). It is demonstrated that the Al2O3 layer can reduce interfacial oxidation and trap charge formation. The gate leakage current densities are 1.37 × 10-6 A/cm2 and 3.22 × 10-6 A/cm2 at +1 V for the Al2O3/InAlAs and HfO2/InAlAs MOS capacitors respectively. Compared with the HfO2/InAlAs metal-oxide-semiconductor (MOS) capacitor, the Al2O3/InAlAs MOS capacitor exhibits good electrical properties in reducing gate leakage current, narrowing down the hysteresis loop, shrinking stretch-out of the C-V characteristics, and significantly reducing the oxide trapped charge (Q ot) value and the interface state density (D it). Project supported by the National Basic Research Program of China (Grant No. 2010CB327505), the Advanced Research Foundation of China (Grant No. 914xxx803-051xxx111), the National Defense Advance Research Project, China (Grant No. 513xxxxx306), the National Natural Science Foundation of China (Grant No. 51302215), the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 14JK1656), and the Science and Technology Project of Shaanxi Province, China (Grant No. 2016KRM029).

In-situ probing of coupled atomic restructuring and metallicity of oxide heterointerfaces induced by polar adsorbates

NASA Astrophysics Data System (ADS)

Ryu, S.; Zhou, H.; Paudel, T. R.; Irwin, J.; Podkaminer, J. P.; Bark, C. W.; Lee, D.; Kim, T. H.; Fong, D. D.; Rzchowski, M. S.; Tsymbal, E. Y.; Eom, C. B.

2017-10-01

Microscopic understanding of the surface-controlled conductivity of the two dimensional electron gas at complex oxide interfaces is crucial for developing functional interfaces. We observe conductivity and structural modification using in-situ synchrotron surface x-ray diffraction as the surface of a model LaAlO3/SrTiO3 (001) heterostructure is changed by polar adsorbates. We find that polar adsorbate-induced interfacial metallicity reduces polar distortions in the LaAlO3 layer. First-principles density functional theory calculations show that surface dipoles introduced by polar adsorbates lead to additional charge transfer and the reduction of polar displacements in the LaAlO3 layer, consistent with the experimental observations. Our study supports that internal structural deformations controlling functionalities can be driven without the application of direct electrical or thermal bias and offers a route to tuning interfacial properties. These results also highlight the important role of in-situ x-ray scattering with atomic resolution in capturing and exploring structural distortions and charge density changes caused by external perturbations such as chemical adsorption, redox reaction, and generation and/or annihilation of surface defects.

In-situ probing of coupled atomic restructuring and metallicity of oxide heterointerfaces induced by polar adsorbates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ryu, S.; Zhou, H.; Paudel, T. R.

Microscopic understanding of the surface-controlled conductivity of the two dimensional electron gas at complex oxide interfaces is crucial for developing functional interfaces. We observe conductivity and structural modification using in-situ synchrotron surface x-ray diffraction as the surface of a model LaAlO3/SrTiO3 (001) heterostructure is changed by polar adsorbates. We find that polar adsorbate-induced interfacial metallicity reduces polar distortions in the LaAlO3 layer. First-principles density functional theory calculations show that surface dipoles introduced by polar adsorbates lead to additional charge transfer and the reduction of polar displacements in the LaAlO3 layer, consistent with the experimental observations. Our study supports that internalmore » structural deformations controlling functionalities can be driven without the application of direct electrical or thermal bias and offers a route to tuning interfacial properties. These results also highlight the important role of in-situ x-ray scattering with atomic resolution in capturing and exploring structural distortions and charge density changes caused by external perturbations such as chemical adsorption, redox reaction, and generation and/or annihilation of surface defects.« less

Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: application to the Vps27 UIM-1-Ubiquitin complex.

PubMed

Leherte, Laurence; Vercauteren, Daniel P

2014-02-01

Reduced point charge models of amino acids are designed, (i) from local extrema positions in charge density distribution functions built from the Poisson equation applied to smoothed molecular electrostatic potential (MEP) functions, and (ii) from local maxima positions in promolecular electron density distribution functions. Corresponding charge values are fitted versus all-atom Amber99 MEPs. To easily generate reduced point charge models for protein structures, libraries of amino acid templates are built. The program GROMACS is used to generate stable Molecular Dynamics trajectories of an Ubiquitin-ligand complex (PDB: 1Q0W), under various implementation schemes, solvation, and temperature conditions. Point charges that are not located on atoms are considered as virtual sites with a nul mass and radius. The results illustrate how the intra- and inter-molecular H-bond interactions are affected by the degree of reduction of the point charge models and give directions for their implementation; a special attention to the atoms selected to locate the virtual sites and to the Coulomb-14 interactions is needed. Results obtained at various temperatures suggest that the use of reduced point charge models allows to probe local potential hyper-surface minima that are similar to the all-atom ones, but are characterized by lower energy barriers. It enables to generate various conformations of the protein complex more rapidly than the all-atom point charge representation. Copyright © 2013 Elsevier Inc. All rights reserved.

Transport, electronic, and structural properties of nanocrystalline CuAlO2 delafossites

NASA Astrophysics Data System (ADS)

Durá, O. J.; Boada, R.; Rivera-Calzada, A.; León, C.; Bauer, E.; de la Torre, M. A. López; Chaboy, J.

2011-01-01

This work reports on the effect of grain size on the electrical, thermal, and structural properties of CuAlO2 samples obtained by solid-state reaction combined with ball milling. Electrical characterization made in microcrystalline and nanocrystalline samples shows that the electrical conductivity decreases several orders of magnitude for the nanocrystalline samples, and, in addition, there is a large discrepancy between the activation energies associated to thermoelectric power ES. The study of the Cu K-edge x-ray absorption spectra of the CuAlO2 samples shows that the local structure around Cu is preserved after the sintering process, indicating that the observed behavior of the electrical conductivity is of intrinsic origin. Complex conductivity measurements as a function of frequency allow us to discard grain-boundaries effects on the electrical transport. Thus, the changes in σ(T) and S(T) are interpreted in terms of charge localization in the framework of small polarons. This is in agreement with the analysis of the near-edge region of the absorption spectra, which indicates that sintering favors the Cu-O hybridization. As a consequence, oxygen atoms progressively lose their capability of trapping holes, and the electrical conductivity is also enhanced.

Charge-Dissipative Electrical Cables

NASA Technical Reports Server (NTRS)

Kolasinski, John R.; Wollack, Edward J.

2004-01-01

Electrical cables that dissipate spurious static electric charges, in addition to performing their main functions of conducting signals, have been developed. These cables are intended for use in trapped-ion or ionizing-radiation environments, in which electric charges tend to accumulate within, and on the surfaces of, dielectric layers of cables. If the charging rate exceeds the dissipation rate, charges can accumulate in excessive amounts, giving rise to high-current discharges that can damage electronic circuitry and/or systems connected to it. The basic idea of design and operation of charge-dissipative electrical cables is to drain spurious charges to ground by use of lossy (slightly electrically conductive) dielectric layers, possibly in conjunction with drain wires and/or drain shields (see figure). In typical cases, the drain wires and/or drain shields could be electrically grounded via the connector assemblies at the ends of the cables, in any of the conventional techniques for grounding signal conductors and signal shields. In some cases, signal shields could double as drain shields.

Electric vehicle system for charging and supplying electrical power

DOEpatents

Su, Gui Jia

2010-06-08

A power system that provides power between an energy storage device, an external charging-source/load, an onboard electrical power generator, and a vehicle drive shaft. The power system has at least one energy storage device electrically connected across a dc bus, at least one filter capacitor leg having at least one filter capacitor electrically connected across the dc bus, at least one power inverter/converter electrically connected across the dc bus, and at least one multiphase motor/generator having stator windings electrically connected at one end to form a neutral point and electrically connected on the other end to one of the power inverter/converters. A charging-sourcing selection socket is electrically connected to the neutral points and the external charging-source/load. At least one electronics controller is electrically connected to the charging-sourcing selection socket and at least one power inverter/converter. The switch legs in each of the inverter/converters selected by the charging-source/load socket collectively function as a single switch leg. The motor/generators function as an inductor.

Sea quarks contribution to the nucleon magnetic moment and charge radius at the physical point

NASA Astrophysics Data System (ADS)

Sufian, Raza Sabbir; Yang, Yi-Bo; Liang, Jian; Draper, Terrence; Liu, Keh-Fei; χ QCD Collaboration

2017-12-01

We report a comprehensive analysis of the light and strange disconnected-sea quarks contribution to the nucleon magnetic moment, charge radius, and the electric and magnetic form factors. The lattice QCD calculation includes ensembles across several lattice volumes and lattice spacings with one of the ensembles at the physical pion mass. We adopt a model-independent extrapolation of the nucleon magnetic moment and the charge radius. We have performed a simultaneous chiral, infinite volume, and continuum extrapolation in a global fit to calculate results in the continuum limit. We find that the combined light and strange disconnected-sea quarks contribution to the nucleon magnetic moment is μM(DI )=-0.022 (11 )(09 ) μN and to the nucleon mean square charge radius is ⟨r2⟩E(DI ) =-0.019 (05 )(05 ) fm2 which is about 1 /3 of the difference between the ⟨rp2⟩E of electron-proton scattering and that of a muonic atom and so cannot be ignored in obtaining the proton charge radius in the lattice QCD calculation. The most important outcome of this lattice QCD calculation is that while the combined light-sea and strange quarks contribution to the nucleon magnetic moment is small at about 1%, a negative 2.5(9)% contribution to the proton mean square charge radius and a relatively larger positive 16.3(6.1)% contribution to the neutron mean square charge radius come from the sea quarks in the nucleon. For the first time, by performing global fits, we also give predictions of the light and strange disconnected-sea quarks contributions to the nucleon electric and magnetic form factors at the physical point and in the continuum and infinite volume limits in the momentum transfer range of 0 ≤Q2≤0.5 GeV2 .

Battery Electric Vehicle Driving and Charging Behavior Observed Early in The EV Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

John Smart; Stephen Schey

2012-04-01

As concern about society's dependence on petroleum-based transportation fuels increases, many see plug-in electric vehicles (PEV) as enablers to diversifying transportation energy sources. These vehicles, which include plug-in hybrid electric vehicles (PHEV), range-extended electric vehicles (EREV), and battery electric vehicles (BEV), draw some or all of their power from electricity stored in batteries, which are charged by the electric grid. In order for PEVs to be accepted by the mass market, electric charging infrastructure must also be deployed. Charging infrastructure must be safe, convenient, and financially sustainable. Additionally, electric utilities must be able to manage PEV charging demand on themore » electric grid. In the Fall of 2009, a large scale PEV infrastructure demonstration was launched to deploy an unprecedented number of PEVs and charging infrastructure. This demonstration, called The EV Project, is led by Electric Transportation Engineering Corporation (eTec) and funded by the U.S. Department of Energy. eTec is partnering with Nissan North America to deploy up to 4,700 Nissan Leaf BEVs and 11,210 charging units in five market areas in Arizona, California, Oregon, Tennessee, and Washington. With the assistance of the Idaho National Laboratory, eTec will collect and analyze data to characterize vehicle consumer driving and charging behavior, evaluate the effectiveness of charging infrastructure, and understand the impact of PEV charging on the electric grid. Trials of various revenue systems for commercial and public charging infrastructure will also be conducted. The ultimate goal of The EV Project is to capture lessons learned to enable the mass deployment of PEVs. This paper is the first in a series of papers documenting the progress and findings of The EV Project. This paper describes key research objectives of The EV Project and establishes the project background, including lessons learned from previous infrastructure deployment and PEV demonstrations. One such previous study was a PHEV demonstration conducted by the U.S. Department of Energy's Advanced Vehicle Testing Activity (AVTA), led by the Idaho National Laboratory (INL). AVTA's PHEV demonstration involved over 250 vehicles in the United States, Canada, and Finland. This paper summarizes driving and charging behavior observed in that demonstration, including the distribution of distance driven between charging events, charging frequency, and resulting proportion of operation charge depleting mode. Charging demand relative to time of day and day of the week will also be shown. Conclusions from the PHEV demonstration will be given which highlight the need for expanded analysis in The EV Project. For example, the AVTA PHEV demonstration showed that in the absence of controlled charging by the vehicle owner or electric utility, the majority of vehicles were charged in the evening hours, coincident with typical utility peak demand. Given this baseline, The EV Project will demonstrate the effects of consumer charge control and grid-side charge management on electricity demand. This paper will outline further analyses which will be performed by eTec and INL to documenting driving and charging behavior of vehicles operated in a infrastructure-rich environment.« less

Atomic-Resolution Spectrum Imaging of Semiconductor Nanowires.

PubMed

Zamani, Reza R; Hage, Fredrik S; Lehmann, Sebastian; Ramasse, Quentin M; Dick, Kimberly A

2018-03-14

Over the past decade, III-V heterostructure nanowires have attracted a surge of attention for their application in novel semiconductor devices such as tunneling field-effect transistors (TFETs). The functionality of such devices critically depends on the specific atomic arrangement at the semiconductor heterointerfaces. However, most of the currently available characterization techniques lack sufficient spatial resolution to provide local information on the atomic structure and composition of these interfaces. Atomic-resolution spectrum imaging by means of electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) is a powerful technique with the potential to resolve structure and chemical composition with sub-angstrom spatial resolution and to provide localized information about the physical properties of the material at the atomic scale. Here, we demonstrate the use of atomic-resolution EELS to understand the interface atomic arrangement in three-dimensional heterostructures in semiconductor nanowires. We observed that the radial interfaces of GaSb-InAs heterostructure nanowires are atomically abrupt, while the axial interface in contrast consists of an interfacial region where intermixing of the two compounds occurs over an extended spatial region. The local atomic configuration affects the band alignment at the interface and, hence, the charge transport properties of devices such as GaSb-InAs nanowire TFETs. STEM-EELS thus represents a very promising technique for understanding nanowire physical properties, such as differing electrical behavior across the radial and axial heterointerfaces of GaSb-InAs nanowires for TFET applications.

Evaluating excited state atomic polarizabilities of chromophores.

PubMed

Heid, Esther; Hunt, Patricia A; Schröder, Christian

2018-03-28

Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated using time-dependent density functional theory (TD-DFT). A method for determining the atomic polarizabilities has been developed; the molecular dipole has been decomposed into atomic charge transfer and polarizability terms, and variation in the presence of an electric field has been used to evaluate atomic polarizabilities. On excitation, MQ undergoes very site-specific changes in polarizability while C153 shows significantly less variation. We also conclude that MQ cannot be adequately described by standard atomic polarizabilities based on atomic number and hybridization state. Changes in the molecular polarizability of MQ (on excitation) are not representative of the local site-specific changes in atomic polarizability, thus the overall molecular polarizability ratio does not provide a good approximation for local atom-specific polarizability changes on excitation. Accurate excited state force fields are needed for computer simulation of solvation dynamics. The chromophores considered in this study are often used as molecular probes. The methods and data reported here can be used for the construction of polarizable ground and excited state force fields. Atomic and molecular polarizabilities (ground and excited states) have been evaluated over a range of functionals and basis sets. Different mechanisms for including solvation effects have been examined; using a polarizable continuum model, explicit solvation and via sampling of clusters extracted from a MD simulation. A range of different solvents have also been considered.

Diverse trends of electron correlation effects for properties with different radial and angular factors in an atomic system: a case study in Ca+

NASA Astrophysics Data System (ADS)

Kumar, Pradeep; Li, Cheng-Bin; Sahoo, B. K.

2018-03-01

Dependencies of electron correlation effects with the rank and radial behavior of spectroscopic properties are analyzed in the singly charged calcium ion (Ca+). To demonstrate these trends, we have determined field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Landé g J factors, and electric quadrupole moments that are described by electronic operators with different radial and angular factors. Radial dependencies are investigated by comparing correlation trends among the properties that have similar angular factors and vice versa. To highlight these observations, we present results from the mean-field approach to all-orders along with intermediate contributions. Contributions from higher relativistic corrections are also given. These findings suggest that sometime lower-order approximations can give results agreeing with the experimental results, but inclusion of some of higher-order correlation effects can cause large disagreement with the experimental values. Therefore, validity of a method for accurate evaluation of atomic properties can be tested by performing calculations of several properties simultaneously that have diverse dependencies on the angular and radial factors and comparing with the available experimental results. Nevertheless, it is imperative to include full triple and quadrupole excitations in the all-order many-body methods for high-precision calculations that are yet to be developed adopting spherical coordinate system for atomic studies.

Electric vehicle utilization for ancillary grid services

NASA Astrophysics Data System (ADS)

Aziz, Muhammad

2018-02-01

Electric vehicle has been developed through several decades as transportation mean, without paying sufficient attention of its utilization for other purposes. Recently, the utilization of electric vehicle to support the grid electricity has been proposed and studied intensively. This utilization covers several possible services including electricity storage, spinning reserve, frequency and voltage regulation, and emergency energy supply. This study focuses on theoretical and experimental analysis of utilization of electric vehicles and their used batteries to support a small-scale energy management system. Charging rate of electric vehicle under different ambient temperature (seasonal condition) is initially analyzed to measure the correlation of charging rate, charging time, and state-of-charge. It is confirmed that charging under warmer condition (such as in summer or warmer region) shows higher charging rate than one in colder condition, therefore, shorter charging time can be achieved. In addition, in the demonstration test, each five electric vehicles and used batteries from the same electric vehicles are employed and controlled to support the electricity of the office building. The performance of the system is evaluated throughout a year to measure the load leveling effect during peak-load time. The results show that the targeted peak-load can be shaved well under certain calculated peak-shaving threshold. The finding confirms that the utilization of electric vehicle for supporting the electricity of grid or certain energy management system is feasible and deployable in the future.

Transparent, Weakly Conductive Films for Space Applications

NASA Astrophysics Data System (ADS)

Griffin, John; Morgan, Ashraf; Hambourger, Paul

2004-10-01

Electrically insulating spacecraft surfaces are vulnerable to nonuniform charge buildup due to particles emitted by the sun. On Mars, insulating surfaces of exploration vehicles and structures will be affected by dust coatings possibly held in place by triboelectric surface charge. Application of a conductive film may be a solution to the charging problem, but the coating must be highly transparent if used on solar panels, lenses, etc. Sheet resistivity requirements depend on the application and are in the range 10^2-10^8 ohms/square. Co-deposited indium tin oxide (ITO) and MgF2 is promising, with high transparency, tailorable electrical properties, and durability to atomic oxygen.(Joyce A. Dever et al., NASA TM 1998-208499 (August 1998).) Due to ITO's relatively narrow bandgap ( ˜3.5 eV), the film might absorb enough ultraviolet to protect polymeric substrates. Recent work on dual-magnetron-sputtered ITO-MgF2 showed that a variety of polymeric substrates can be coated at room temperature.(Thomas Cashman et al., Vacuum Technology & Coating, September 2003, p. 38.) However, the sheet resistivity is very sensitive to composition, suggestive of a percolation transition. This could be a serious problem for large-scale coating production. We will report on attempts to control film composition by plasma emission monitoring of the ITO and MgF2 guns. Supported by NASA Glenn Research Center, Cooperative Agreements NCC3-1033 and NCC3-1065.

Carbon-, sulfur-, and phosphorus-based charge transfer reactions in inductively coupled plasma-atomic emission spectrometry

NASA Astrophysics Data System (ADS)

Grindlay, Guillermo; Gras, Luis; Mora, Juan; de Loos-Vollebregt, Margaretha T. C.

2016-01-01

In this work, the influence of carbon-, sulfur-, and phosphorus-based charge transfer reactions on the emission signal of 34 elements (Ag, Al, As, Au, B, Ba, Be, Ca, Cd, Co, Cr, Cu, Fe, Ga, Hg, I, In, Ir, K, Li, Mg, Mn, Na, Ni, P, Pb, Pd, Pt, S, Sb, Se, Sr, Te, and Zn) in axially viewed inductively coupled plasma-atomic emission spectrometry has been investigated. To this end, atomic and ionic emission signals for diluted glycerol, sulfuric acid, and phosphoric acid solutions were registered and results were compared to those obtained for a 1% w w- 1 nitric acid solution. Experimental results show that the emission intensities of As, Se, and Te atomic lines are enhanced by charge transfer from carbon, sulfur, and phosphorus ions. Iodine and P atomic emission is enhanced by carbon- and sulfur-based charge transfer whereas the Hg atomic emission signal is enhanced only by carbon. Though signal enhancement due to charge transfer reactions is also expected for ionic emission lines of the above-mentioned elements, no experimental evidence has been found with the exception of Hg ionic lines operating carbon solutions. The effect of carbon, sulfur, and phosphorus charge transfer reactions on atomic emission depends on (i) wavelength characteristics. In general, signal enhancement is more pronounced for electronic transitions involving the highest upper energy levels; (ii) plasma experimental conditions. The use of robust conditions (i.e. high r.f. power and lower nebulizer gas flow rates) improves carbon, sulfur, and phosphorus ionization in the plasma and, hence, signal enhancement; and (iii) the presence of other concomitants (e.g. K or Ca). Easily ionizable elements reduce ionization in the plasma and consequently reduce signal enhancement due to charge transfer reactions.

A Theoretical Secure Enterprise Architecture for Multi Revenue Generating Smart Grid Sub Electric Infrastructure

ERIC Educational Resources Information Center

Chaudhry, Hina

2013-01-01

This study is a part of the smart grid initiative providing electric vehicle charging infrastructure. It is a refueling structure, an energy generating photovoltaic system and charge point electric vehicle charging station. The system will utilize advanced design and technology allowing electricity to flow from the site's normal electric service…

Distributed charging of electrical assets

DOEpatents

Ghosh, Soumyadip; Phan, Dung; Sharma, Mayank; Wu, Chai Wah; Xiong, Jinjun

2016-02-16

The present disclosure relates generally to the field of distributed charging of electrical assets. In various examples, distributed charging of electrical assets may be implemented in the form of systems, methods and/or algorithms.

Design and development of electric vehicle charging station equipped with RFID

NASA Astrophysics Data System (ADS)

Panatarani, C.; Murtaddo, D.; Maulana, D. W.; Irawan, S.; Joni, I. M.

2016-02-01

This paper reports the development of electric charging station from distributed renewable for electric vehicle (EV). This designed refer to the input voltage standard of IEC 61851, plugs features of IEC 62196 and standard communication of ISO 15118. The developed electric charging station used microcontroller ATMEGA8535 and RFID as controller and identifier of the EV users, respectively. The charging station successfully developed as desired features for electric vehicle from renewable energy resources grid with solar panel, wind power and batteries storage.

Electrostatic Charging of the Pathfinder Rover

NASA Technical Reports Server (NTRS)

Siebert, Mark W.; Kolecki, Joseph C.

1996-01-01

The Mars Pathfinder mission will send a lander and a rover to the martian surface. Because of the extremely dry conditions on Mars, electrostatic charging of the rover is expected to occur as it moves about. Charge accumulation may result in high electrical potentials and discharge through the martian atmosphere. Such discharge could interfere with the operation of electrical elements on the rover. A strategy was sought to mitigate this charge accumulation as a precautionary measure. Ground tests were performed to demonstrate charging in laboratory conditions simulating the surface conditions expected at Mars. Tests showed that a rover wheel, driven at typical rover speeds, will accumulate electrical charge and develop significant electrical potentials (average observed, 110 volts). Measurements were made of wheel electrical potential, and wheel capacitance. From these quantities, the amount of absolute charge was estimated. An engineering solution was developed and recommended to mitigate charge accumulation. That solution has been implemented on the actual rover.

Alternative Fuels Data Center: Developing Infrastructure to Charge Plug-In

Science.gov Websites

Electric Vehicles Developing Infrastructure to Charge Plug-In Electric Vehicles to someone by E -mail Share Alternative Fuels Data Center: Developing Infrastructure to Charge Plug-In Electric Vehicles on Facebook Tweet about Alternative Fuels Data Center: Developing Infrastructure to Charge Plug-In

Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid

PubMed Central

Yu, Deshui; Valado, María Martínez; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

2016-01-01

Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa. PMID:27922087

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harper, Jason; Dobrzynski, Daniel S.

A smart charging system for charging a plug-in electric vehicle (PEV) includes an electric vehicle supply equipment (EVSE) configured to supply electrical power to the PEV through a smart charging module coupled to the EVSE. The smart charging module comprises an electronic circuitry which includes a processor. The electronic circuitry includes electronic components structured to receive electrical power from the EVSE, and supply the electrical power to the PEV. The electronic circuitry is configured to measure a charging parameter of the PEV. The electronic circuitry is further structured to emulate a pulse width modulated signal generated by the EVSE. Themore » smart charging module can also include a first coupler structured to be removably couple to the EVSE and a second coupler structured to be removably coupled to the PEV.« less

1H NMR spectra. Part 30(+): 1H chemical shifts in amides and the magnetic anisotropy, electric field and steric effects of the amide group.

PubMed

Abraham, Raymond J; Griffiths, Lee; Perez, Manuel

2013-03-01

The (1)H spectra of 37 amides in CDCl(3) solvent were analysed and the chemical shifts obtained. The molecular geometries and conformational analysis of these amides were considered in detail. The NMR spectral assignments are of interest, e.g. the assignments of the formamide NH(2) protons reverse in going from CDCl(3) to more polar solvents. The substituent chemical shifts of the amide group in both aliphatic and aromatic amides were analysed using an approach based on neural network data for near (≤3 bonds removed) protons and the electric field, magnetic anisotropy, steric and for aromatic systems π effects of the amide group for more distant protons. The electric field is calculated from the partial atomic charges on the N.C═O atoms of the amide group. The magnetic anisotropy of the carbonyl group was reproduced with the asymmetric magnetic anisotropy acting at the midpoint of the carbonyl bond. The values of the anisotropies Δχ(parl) and Δχ(perp) were for the aliphatic amides 10.53 and -23.67 (×10(-6) Å(3)/molecule) and for the aromatic amides 2.12 and -10.43 (×10(-6) Å(3)/molecule). The nitrogen anisotropy was 7.62 (×10(-6) Å(3)/molecule). These values are compared with previous literature values. The (1)H chemical shifts were calculated from the semi-empirical approach and also by gauge-independent atomic orbital calculations with the density functional theory method and B3LYP/6-31G(++) (d,p) basis set. The semi-empirical approach gave good agreement with root mean square error of 0.081 ppm for the data set of 280 entries. The gauge-independent atomic orbital approach was generally acceptable, but significant errors (ca. 1 ppm) were found for the NH and CHO protons and also for some other protons. Copyright © 2013 John Wiley & Sons, Ltd.

Effect of nano-scale morphology on micro-channel wall surface and electrical characterization in lead silicate glass micro-channel plate

NASA Astrophysics Data System (ADS)

Cai, Hua; Li, Fangjun; Xu, Yanglei; Bo, Tiezhu; Zhou, Dongzhan; Lian, Jiao; Li, Qing; Cao, Zhenbo; Xu, Tao; Wang, Caili; Liu, Hui; Li, Guoen; Jia, Jinsheng

2017-10-01

Micro-channel plate (MCP) is a two dimensional arrays of microscopic channel charge particle multiplier. Silicate composition and hydrogen reduction are keys to determine surface morphology of micro-channel wall in MCP. In this paper, lead silicate glass micro-channel plates in two different cesium contents (0at%, 0.5at%) and two different hydrogen reduction temperatures (400°C,450°C) were present. The nano-scale morphology, elements content and chemical states of microporous wall surface treated under different alkaline compositions and reduction conditions was investigated by Atomic Force Microscopy (AFM) and X-ray Photoelectron Spectroscopy (XPS), respectively. Meanwhile, the electrical characterizations of MCP, including the bulk resistance, electron gain and the density of dark current, were measured in a Vacuum Photoelectron Imaging Test Facility (VPIT).The results indicated that the granular phase occurred on the surface of microporous wall and diffuses in bulk glass is an aggregate of Pb atom derived from the reduction of Pb2+. In micro-channel plate, the electron gain and bulk resistance were mainly correlated to particle size and distribution, the density of dark current (DDC) went up with the increasing root-mean-square roughness (RMS) on the microporous wall surface. Adding cesiums improved the size of Pb atomic aggregation, lowered the relative concentration of [Pb] reduced from Pb2+ and decreased the total roughness of micro-channel wall surface, leading a higher bulk resistance, a lower electron gain and a less dark current. Increasing hydrogen reduction temperature also improved the size of Pb atomic aggregation, but enhanced the relative concentration of [Pb] and enlarged the total roughness of micro-channel wall surface, leading a higher bulk resistance, a lower electron gain and a larger dark current. The reasons for the difference of electrical characteristics were discussed.

Theory of the polarization of highly charged ions in storage rings: Production, preservation, observation and application to the search for a violation of the fundamental symmetries

NASA Astrophysics Data System (ADS)

Bondarevskaya, A.; Prozorov, A.; Labzowsky, L.; Plunien, G.; Liesen, D.; Bosch, F.

2011-10-01

Theoretical concepts for the production, preservation and control of polarized highly charged ion beams in storage rings are investigated. It is argued that hydrogen-like ions can be polarized efficiently by optical pumping of the Zeeman sublevels of ground state hyperfine levels and that the maximum achievable nuclear polarization exceeds 90%. In order to study the preservation of the polarization during the ion motion through the magnetic system of the ring, the concept of the instantaneous quantization axis is introduced. It is suggested that the employment of “Siberian snakes” may help to preserve the ion beam polarization in the ring. The control of the beam polarization can be achieved by different methods: by measuring the Stokes parameters for the emitted photons or by observing the angular dependence of the transition rates for polarized ions. The important motivation for the production of polarized ion beams is the possibility to observe parity nonconservation effects in the hyperfine-quenched transitions in helium-like highly charged ions, where these effects can reach an unprecedented high value for atomic physics. The possible observation of parity nonconservation effects connected with the nuclear anapole moment is also discussed. A method for the observation of the electric dipole moment of an electron in a storage ring with a polarized highly charged ion beam is proposed. This method allows, in principle, to improve the existing boundaries for the electric dipole moment of an electron. However, the requirements of the corresponding experiment are very stringent.

Oxygen content modulation by nanoscale chemical and electrical patterning in epitaxial SrCoO3-δ (0 < δ ≤ 0.5) thin films.

PubMed

Hu, S; Seidel, J

2016-08-12

Fast controllable redox reactions in solid materials at room temperature are a promising strategy for enhancing the overall performance and lifetime of many energy technology materials and devices. Easy control of oxygen content is a key concept for the realisation of fast catalysis and bulk diffusion at room temperature. Here, high quality epitaxial brownmillerite SrCoO2.5 thin films have been oxidised to perovskite (P) SrCoO3 with NaClO. X-ray diffraction, scanning probe microscopy and x-ray photoelectron spectroscopy measurements were performed to investigate the structural and electronic changes of the material. The oxidised thin films were found to exhibit distinct morphological changes from an atomically flat terrace structure to forming small nanosized islands with boundaries preferentially in [100] or [010] directions all over the surface, relaxing the in-plane strain imposed by the substrate. The conductivity, or oxygen content, of each single island is confined by these textures, which can be locally patterned even further with electric poling. The high charging level at the island boundaries indicates a magnified electric capacity of SCO thin films, which could be exploited in future device geometries. This finding represents a new way of oxygen modulation with associated self-assembled charge confinement to nanoscale boundaries, offering interesting prospects in nanotechnology applications.

Oxygen content modulation by nanoscale chemical and electrical patterning in epitaxial SrCoO3-δ (0 < δ ≤ 0.5) thin films

NASA Astrophysics Data System (ADS)

Hu, S.; Seidel, J.

2016-08-01

Fast controllable redox reactions in solid materials at room temperature are a promising strategy for enhancing the overall performance and lifetime of many energy technology materials and devices. Easy control of oxygen content is a key concept for the realisation of fast catalysis and bulk diffusion at room temperature. Here, high quality epitaxial brownmillerite SrCoO2.5 thin films have been oxidised to perovskite (P) SrCoO3 with NaClO. X-ray diffraction, scanning probe microscopy and x-ray photoelectron spectroscopy measurements were performed to investigate the structural and electronic changes of the material. The oxidised thin films were found to exhibit distinct morphological changes from an atomically flat terrace structure to forming small nanosized islands with boundaries preferentially in [100] or [010] directions all over the surface, relaxing the in-plane strain imposed by the substrate. The conductivity, or oxygen content, of each single island is confined by these textures, which can be locally patterned even further with electric poling. The high charging level at the island boundaries indicates a magnified electric capacity of SCO thin films, which could be exploited in future device geometries. This finding represents a new way of oxygen modulation with associated self-assembled charge confinement to nanoscale boundaries, offering interesting prospects in nanotechnology applications.

Magneto-transport in LaTi1-xMnxO3/SrTiO3 oxide heterostructures

NASA Astrophysics Data System (ADS)

Kumar, Pramod; Dogra, Anjana; Budhani, R. C.

2014-04-01

We report the growth of ultrathin film of Mn doped LaTiO3 on TiO2 terminated SrTiO3 (001) substrate by pulsed laser deposition (PLD) and their electrical transport characteristics including magnetoresistance (MR). Though the replacement of Mn in LaTiO3 at the Ti site in dilute limit does not affect the metallic behaviour of films but variation in resistance is observed. Normalised resistance behaviour is explained on the basis of variation in charge carriers and increased interaction between Mn atoms in the system under investigation.

Electron beam assisted field evaporation of insulating nanowires/tubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blanchard, N. P., E-mail: nicholas.blanchard@univ-lyon1.fr; Niguès, A.; Choueib, M.

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.

Coupled-cluster treatment of molecular strong-field ionization

NASA Astrophysics Data System (ADS)

Jagau, Thomas-C.

2018-05-01

Ionization rates and Stark shifts of H2, CO, O2, H2O, and CH4 in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with a complex-scaled exponent. Consideration of electron correlation is found to be of great importance even for a qualitatively correct description of the dependence of ionization rates and Stark shifts on the strength and orientation of the external field. The analysis of the second moments of the molecular charge distribution suggests a simple criterion for distinguishing tunnel and barrier suppression ionization in polyatomic molecules.

Space physics educational outreach

NASA Technical Reports Server (NTRS)

Copeland, Richard A.

1995-01-01

The goal of this Space Physics Educational Outreach project was to develop a laboratory experiment and classroom lecture on Earth's aurora for use in lower division college physics courses, with the particular aim of implementing the experiment and lecture at Saint Mary's College of California. The strategy is to teach physics in the context of an interesting natural phenomenon by investigating the physical principles that are important in Earth's aurora, including motion of charged particles in electric and magnetic fields, particle collisions and chemical reactions, and atomic and molecular spectroscopy. As a by-product, the undergraduate students would develop an appreciation for naturally occurring space physics phenomena.

Temperature dependent dielectric properties of Au/ZnO/n-Si heterojuntion

NASA Astrophysics Data System (ADS)

Kocyigit, Adem; Orak, İkram; Turut, Abdulmecit

2018-03-01

Owing to importance of ZnO in electronics, Au/ZnO/n-type Si device was fabricated to investigate its dielectric properties by aid of capacitance-conductance-voltage measurements. While the ZnO thin film layer on the n-type Si was formed by atomic layer deposition (ALD) technique, the rectifying and ohmic contacts were obtained by thermal evaporation. The surface morphology of ZnO thin film was characterized using atomic force microscopy (AFM) to show its compatibility as interfacial layer in the Au/ZnO/n-type Si device. The dielectric properties of the device were examined in terms of dielectric parameters such as dielectric constant (ɛ‧), dielectric loss (ɛ″), loss tangent (tan δ), the real and imaginary parts of electric modulus (M ‧ and M ″) and ac electrical conductivity (σ) depending on applied voltages (from -1 to 2 V) and temperatures (from 140 K to 360 K) ranges. The results have revealed that interfacial polarization and charge carriers are the important parameters to affect the dielectric properties of the device with changing temperature. The device can be used at wide range temperatures for diode applications.

Negative bias-and-temperature stress-assisted activation of oxygen-vacancy hole traps in 4H-silicon carbide metal-oxide-semiconductor field-effect transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ettisserry, D. P., E-mail: deva@umd.edu, E-mail: neil@umd.edu; Goldsman, N., E-mail: deva@umd.edu, E-mail: neil@umd.edu; Akturk, A.

We use hybrid-functional density functional theory-based Charge Transition Levels (CTLs) to study the electrical activity of near-interfacial oxygen vacancies located in the oxide side of 4H-Silicon Carbide (4H-SiC) power Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs). Based on the “amorphousness” of their local atomic environment, oxygen vacancies are shown to introduce their CTLs either within (permanently electrically active) or outside of (electrically inactive) the 4H-SiC bandgap. The “permanently electrically active” centers are likely to cause threshold voltage (V{sub th}) instability at room temperature. On the other hand, we show that the “electrically inactive” defects could be transformed into various “electrically active” configurations undermore » simultaneous application of negative bias and high temperature stresses. Based on this observation, we present a model for plausible oxygen vacancy defects that could be responsible for the recently observed excessive worsening of V{sub th} instability in 4H-SiC power MOSFETs under high temperature-and-gate bias stress. This model could also explain the recent electrically detected magnetic resonance observations in 4H-SiC MOSFETs.« less

Manipulation of local optical properties and structures in molybdenum-disulfide monolayers using electric field-assisted near-field techniques.

PubMed

Nozaki, Junji; Fukumura, Musashi; Aoki, Takaaki; Maniwa, Yutaka; Yomogida, Yohei; Yanagi, Kazuhiro

2017-04-05

Remarkable optical properties, such as quantum light emission and large optical nonlinearity, have been observed in peculiar local sites of transition metal dichalcogenide monolayers, and the ability to tune such properties is of great importance for their optoelectronic applications. For that purpose, it is crucial to elucidate and tune their local optical properties simultaneously. Here, we develop an electric field-assisted near-field technique. Using this technique we can clarify and tune the local optical properties simultaneously with a spatial resolution of approximately 100 nm due to the electric field from the cantilever. The photoluminescence at local sites in molybdenum-disulfide (MoS 2 ) monolayers is reversibly modulated, and the inhomogeneity of the charge neutral points and quantum yields is suggested. We successfully etch MoS 2 crystals and fabricate nanoribbons using near-field techniques in combination with an electric field. This study creates a way to tune the local optical properties and to freely design the structural shapes of atomic monolayers using near-field optics.

Electrically-driven GHz range ultrafast graphene light emitter (Conference Presentation)

NASA Astrophysics Data System (ADS)

Kim, Youngduck; Gao, Yuanda; Shiue, Ren-Jye; Wang, Lei; Aslan, Ozgur Burak; Kim, Hyungsik; Nemilentsau, Andrei M.; Low, Tony; Taniguchi, Takashi; Watanabe, Kenji; Bae, Myung-Ho; Heinz, Tony F.; Englund, Dirk R.; Hone, James

2017-02-01

Ultrafast electrically driven light emitter is a critical component in the development of the high bandwidth free-space and on-chip optical communications. Traditional semiconductor based light sources for integration to photonic platform have therefore been heavily studied over the past decades. However, there are still challenges such as absence of monolithic on-chip light sources with high bandwidth density, large-scale integration, low-cost, small foot print, and complementary metal-oxide-semiconductor (CMOS) technology compatibility. Here, we demonstrate the first electrically driven ultrafast graphene light emitter that operate up to 10 GHz bandwidth and broadband range (400 1600 nm), which are possible due to the strong coupling of charge carriers in graphene and surface optical phonons in hBN allow the ultrafast energy and heat transfer. In addition, incorporation of atomically thin hexagonal boron nitride (hBN) encapsulation layers enable the stable and practical high performance even under the ambient condition. Therefore, electrically driven ultrafast graphene light emitters paves the way towards the realization of ultrahigh bandwidth density photonic integrated circuits and efficient optical communications networks.

Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)

NASA Astrophysics Data System (ADS)

Berland, K.; Einstein, T. L.; Hyldgaard, P.

2012-01-01

The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wave functions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.

An innovation and policy agenda for commercially competitive plug-in hybrid electric vehicles

NASA Astrophysics Data System (ADS)

Lemoine, D. M.; Kammen, D. M.; Farrell, A. E.

2008-01-01

Plug-in hybrid electric vehicles (PHEVs) can use both grid-supplied electricity and liquid fuels. We show that under recent conditions, millions of PHEVs could have charged economically in California during both peak and off-peak hours even with modest gasoline prices and real-time electricity pricing. Special electricity rate tariffs already in place for electric vehicles could successfully render on-peak charging uneconomical and off-peak charging very attractive. However, unless battery prices fall by at least a factor of two, or gasoline prices double, the present value of fuel savings is smaller than the marginal vehicle costs, likely slowing PHEV market penetration in California. We also find that assumptions about how PHEVs are charged strongly influence the number of PHEVs that can be charged before the electric power system must be expanded. If most PHEVs are charged after the workday, and thus after the time of peak electricity demand, our forecasts suggest that several million PHEVs could be deployed in California without requiring new generation capacity, and we also find that the state's PHEV fleet is unlikely to reach into the millions within the current electricity sector planning cycle. To ensure desirable outcomes, appropriate technologies and incentives for PHEV charging will be needed if PHEV adoption becomes mainstream.

Atomistic Molecular Dynamics Simulations of the Electrical Double

NASA Astrophysics Data System (ADS)

Li, Zifeng; Milner, Scott; Fichthorn, Kristen

2015-03-01

The electrical double layer (EDL) near the polymer/water interface plays a key role in the colloidal stability of latex paint. To elucidate the structure of the EDL at the molecular level, we conducted an all-atom molecular dynamics simulations. We studied two representative surface charge groups in latex, the ionic surfactant sodium dodecyl sulfate (SDS) and the grafted short polyelectrolyte charged by dissociated methyl methacrylic acid (MAA) monomers. Our results confirm that the Poisson-Boltzmann theory works well outside the Stern layer. Our calculated electrostatic potential at the Outer Helmholtz Plane (OHP) is close to the zeta potential measured experimentally, which suggests that the potential at the OHP is a good estimate of the zeta potential. We found that the position of the OHP for the MAA polyelectrolyte system extends much further into the aqueous phase than that in the SDS system, resulting in a Stern layer that is twice as thick. This model will allow for future investigations of the interactions of the surface with different surfactants and rheology modifiers, which may serve as a guide to tune the rheology of latex formulations. We thank Dow Chemical Company for financial support.

Secondary atomization in the combustion of electrostatic sprays

NASA Technical Reports Server (NTRS)

Gomez, Alessandro; Chen, Gung

1993-01-01

The combustion of electrosprays in a laminar counterflow diffusion flame has been experimentally studied by measuring droplet size and velocity distributions and gas-phase temperature. Detailed examination of the evolution of droplet size distribution as droplets approach the flame shows that, if substantial evaporation occurs before droplets 'interact' with the flame, the size distribution becomes bimodal. A secondary, sharp peak, in fact, develops in correspondence of diameters about one order of magnitude smaller than the mean. No evaporation mechanism can account for the development of such bimodality, that can be explained only in terms of a disintegration of droplets into finer fragments of size much smaller than the parent ones. This fission is of electric nature and it occurs when the repulsion of electric charges overcomes the surface tension cohesive force ultimately leading to a disintegration into finer fragments at or about the so-called Rayleigh limit. We here report on the first observation in combustion environments of such 'explosions'. If, on the other hand, droplets enter the very high temperature region before exploding, there appears to be no evidence of bimodality in their size distribution. In this case, in fact, flame chemi-ions may neutralize the charge on the droplets and thus prevent disruption.

Specific spacecraft evaluation: Special report. [charged particle transport from a mercury ion thruster to spacecraft surfaces

NASA Technical Reports Server (NTRS)

Sellen, J. M., Jr.

1978-01-01

Charged and neutral particle transport from an 8 cm mercury ion thruster to the surfaces of the P 80-1 spacecraft and to the Teal Ruby sensor and the ECOM-501 sensor of that spacecraft were investigated. Laboratory measurements and analyses were used to examine line-of-sight and nonline-of sight particle transport modes. The recirculation of Hg(+) ions in the magnetic field of the earth was analyzed for spacecraft velocity and Earth magnetic field vector configurations which are expected to occur in near Earth, circular, high inclination orbits. For these magnetic field and orbit conditions and for expected ion release distribution functions, in both angles and energies, the recirculation/re-interception of ions on spacecraft surfaces was evaluated. The refraction of weakly energetic ions in the electric fields of the thruster plasma plume and in the electric fields between this plasma plume and the material boundaries of the thruster, the thruster sputter shield, and the various spacecraft surfaces were examined. The neutral particle transport modes of interest were identified as sputtered metal atoms from the thruster beam shield. Results, conclusions, and future considerations are presented.

Narrow band vacuum ultraviolet radiation, produced by fast conical discharge

NASA Astrophysics Data System (ADS)

Antsiferov, P. S.; Dorokhin, L. A.; Koshelev, K. N.

2018-04-01

The article presents the experimental study of discharges in a conical cavity, filled with Ar at pressure 80 Pa. The electrical current driver (inductive storage with plasma erosion opening switch) supplies to the load electrical current pulse with growth rate about 1012 A s‑1 and maximal value 30–40 kA. The convergent conical shock wave starts from the inner surface of the discharge cavity and collapses in ‘zippering’ mode. The pin hole camera imaging with MCP detector (time resolution 5 ns) have demonstrated the appearance of effectively fast moving compact plasma with visible velocity v  =  (1.5  ±  0.14)  ×  107 cm s‑1. Plasma emits narrow band radiation in the spectral range of Rydberg series transitions of Ar VII, Ar VIII with quantum number up to n  =  9 (wavelength about 11 nm). The intensity of radiation is comparable with the total plasma emission in the range 10–50 nm. Charge exchange between multiply charged Ar ions and cold Ar atoms of working gas is proposed as the possible mechanism of the origin of the radiation.

In situ measurements and radar observations of a severe storm - Electricity, kinematics, and precipitation

NASA Technical Reports Server (NTRS)

Byrne, G. J.; Few, A. A.; Stewart, M. F.; Conrad, A. C.; Torczon, R. L.

1987-01-01

Electric field measurements made inside a multicell severe storm in Oklahoma in 1983 with a balloon-borne instrument are presented. The properties of the electric charge regions, such as altitude, thickness, and charge concentrations, are studied. These measurements are analzyed with meteorological measurements of temperature and humidity, and balloon tracking and radar observations. The relation between the electric charge structure and the precipitation and kinematic features of the storm is examined. The data reveal that the cell exhibits a bipolar charge structure with negative charge below positive charge. The average charge concentrations of the two regions are estimated as -1.2 and 0.15 nC/cu m, respectively; the upper positive charge is about 6 km in vertical extent, and the lower negative charge is less than 1 km in vertical extent.

Analytic treatment of charge cloud overlaps: an improvement of the tomographic atom probe efficiency

NASA Astrophysics Data System (ADS)

Bas, P.; Bostel, A.; Grancher, G.; Deconihout, B.; Blavette, D.

1996-03-01

Although reliable position and composition data are obtained with the Tomographic Atom Probe, the procedure of position calculation by charge centroiding fails when the detector receives two or more ions with close spaced positions and the same mass-to-charge ratio. As the charge clouds of the ions overlap, they form a unique charge pattern on the multianode detector. Only one atom is represented and its position is biased. In order to estimate real positions, we have developed a correction method. The spatial distribution of charges inside a cloud issued from one impact is modelled by a Gaussian law. The particular properties of the Gaussian enable the calculation of exact positions of the two impacts of the overlapped charge patterns and charges of corresponding clouds. The calculation may be generalized for more than two overlapped clouds. The method was tested on a plane-by-plane analysis of a fully ordered Cu 3Au alloy performed on a (100) pole.

A corotation electric field model of the Earth derived from Swarm satellite magnetic field measurements

NASA Astrophysics Data System (ADS)

Maus, Stefan

2017-08-01

Rotation of the Earth in its own geomagnetic field sets up a primary corotation electric field, compensated by a secondary electric field of induced electrical charges. For the geomagnetic field measured by the Swarm constellation of satellites, a derivation of the global corotation electric field inside and outside of the corotation region is provided here, in both inertial and corotating reference frames. The Earth is assumed an electrical conductor, the lower atmosphere an insulator, followed by the corotating ionospheric E region again as a conductor. Outside of the Earth's core, the induced charge is immediately accessible from the spherical harmonic Gauss coefficients of the geomagnetic field. The charge density is positive at high northern and southern latitudes, negative at midlatitudes, and increases strongly toward the Earth's center. Small vertical electric fields of about 0.3 mV/m in the insulating atmospheric gap are caused by the corotation charges located in the ionosphere above and the Earth below. The corotation charges also flow outward into the region of closed magnetic field lines, forcing the plasmasphere to corotate. The electric field of the corotation charges further extends outside of the corotating regions, contributing radial outward electric fields of about 10 mV/m in the northern and southern polar caps. Depending on how the magnetosphere responds to these fields, the Earth may carry a net electric charge.

Low-dimensional carbon and MXene-based electrochemical capacitor electrodes.

PubMed

Yoon, Yeoheung; Lee, Keunsik; Lee, Hyoyoung

2016-04-29

Due to their unique structure and outstanding intrinsic physical properties such as extraordinarily high electrical conductivity, large surface area, and various chemical functionalities, low-dimension-based materials exhibit great potential for application in electrochemical capacitors (ECs). The electrical properties of electrochemical capacitors are determined by the electrode materials. Because energy charge storage is a surface process, the surface properties of the electrode materials greatly influence the electrochemical performance of the cell. Recently, graphene, a single layer of sp(2)-bonded carbon atoms arrayed into two-dimensional carbon nanomaterial, has attracted wide interest as an electrode material for electrochemical capacitor applications due to its unique properties, including a high electrical conductivity and large surface area. Several low-dimensional materials with large surface areas and high conductivity such as onion-like carbons (OLCs), carbide-derived carbons (CDCs), carbon nanotubes (CNTs), graphene, metal hydroxide, transition metal dichalcogenides (TMDs), and most recently MXene, have been developed for electrochemical capacitors. Therefore, it is useful to understand the current issues of low-dimensional materials and their device applications.

Electrical Properties of the V-Defects of Epitaxial HgCdTe

NASA Astrophysics Data System (ADS)

Novikov, V. A.; Grigoryev, D. V.; Bezrodnyy, D. A.; Voitsekhovskii, A. V.; Dvoretsky, S. A.; Mikhailov, N. N.

2017-07-01

The manufacturing process of wide-band-gap matrix photodetector devices and miniaturization of their individual pixels gave rise to increased demands on the material quality and research methods. In the present paper we propose using the methods of atomic-force microscopy to study the local distribution of electrical properties of the V-defects that form in epitaxial films of HgCdTe during their growth process via molecular beam epitaxy. We demonstrate that a complex approach to studying the electrical properties of a predefined region of a V-defect allows one to obtain more detailed information on its properties. Using scanning spreading resistance microscopy, we show that, for a V-defect when the applied bias is increased, the surface area that participates in the process of charge carrier transfer also increases almost linearly. The presence of a potential barrier on the periphery of individual crystal grains that form the V-defect interferes with the flow of current and also affects the distribution of surface potential and capacitive contrast.

Electrodeposited Cu2O doped with Cl: Electrical and optical properties

NASA Astrophysics Data System (ADS)

Pelegrini, S.; Tumelero, M. A.; Brandt, I. S.; Della Pace, R. D.; Faccio, R.; Pasa, A. A.

2018-04-01

For understanding the electrical and optical properties of electrodeposited Cl-doped Cu2O thin films, we have studied layers with increasing thickness and Cl concentrations of 0.8 and 1.2 at. %. The deposits were characterized by measuring the charge transport, the optical reflectance, and the photoluminescence. No significant decrease of electrical resistivity was observed in doped samples compared to undoped ones. A decrease of about five orders of magnitude was measured and ascribed to the presence of pinholes, as confirmed by scanning electron microscopy analyses. From optical measurements, we concluded that the Cl atoms are incorporated into substitutional sites of Cu2O lattices in agreement with photoluminescence results showing a strong reduction in the peak intensity of VO+2 defects in comparison to undoped layers. Computational calculation using density functional theory has pointed out high formation energy for single Cl related defects, but low formation energy for Cl-defect complexes, such as ClO + VCu, that strongly compensate the carriers generated by the Cl doping.

Electrical characterization of ZnO/NiO p-n junction prepared by the sol-gel method

NASA Astrophysics Data System (ADS)

Merih Akyuzlu, A.; Dagdelen, Fethi; Gultek, Ahmet; Hendi, A. A.; Yakuphanoglu, Fahrettin

2017-04-01

ZnO and NiO films were synthesized on fluourine-doped tin oxide (FTO) glass substrate by the sol-gel method. The surface morphology of the films was investigated by atomic force microscopy. The optical band gaps of the ZnO and NiO films were found to be 3.198 and 3.827eV, respectively. A ZnO/NiO p-n junction diode was prepared and electrical charge transport mechanism of the diode was analyzed using thermionic emission and Norde functions. The ideality factor, barrier height and series resistance of the diode were determined to be 6.46, 1.036eV and 39.1 M {Ω} , respectively. The obtained results indicate that ZnO/NiO p-n junction can be used as transparent diode for optic communications.

Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiu; Lei, Huan; Gao, Peiyuan

Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a method for quantifying this uncertainty in solvation energies using surrogate models based on generalized polynomial chaos (gPC) expansions. There are relatively few atom types used to specify radii parameters in implicit solvation calculations; therefore, surrogate models for these low-dimensional spaces could be constructed using least-squares fitting. However, there are many moremore » types of atomic charges; therefore, construction of surrogate models for the charge parameter space required compressed sensing combined with an iterative rotation method to enhance problem sparsity. We present results for the uncertainty in small molecule solvation energies based on these approaches. Additionally, we explore the correlation between uncertainties due to radii and charges which motivates the need for future work in uncertainty quantification methods for high-dimensional parameter spaces.« less

Atomic Charge Parameters for the Finite Difference Poisson-Boltzmann Method Using Electronegativity Neutralization.

PubMed

Yang, Qingyi; Sharp, Kim A

2006-07-01

An optimization of Rappe and Goddard's charge equilibration (QEq) method of assigning atomic partial charges is described. This optimization is designed for fast and accurate calculation of solvation free energies using the finite difference Poisson-Boltzmann (FDPB) method. The optimization is performed against experimental small molecule solvation free energies using the FDPB method and adjusting Rappe and Goddard's atomic electronegativity values. Using a test set of compounds for which experimental solvation energies are available and a rather small number of parameters, very good agreement was obtained with experiment, with a mean unsigned error of about 0.5 kcal/mol. The QEq atomic partial charge assignment method can reflect the effects of the conformational changes and solvent induction on charge distribution in molecules. In the second section of the paper we examined this feature with a study of the alanine dipeptide conformations in water solvent. The different contributions to the energy surface of the dipeptide were examined and compared with the results from fixed CHARMm charge potential, which is widely used for molecular dynamics studies.

The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids

NASA Astrophysics Data System (ADS)

Zolghadr, Amin Reza; Ghatee, Mohammad Hadi; Moosavi, Fatemeh

2016-08-01

Partial atomic charges using various quantum mechanical calculations for [Cnmim]Cl (n = 1, 4) ionic liquids (ILs) are obtained and used for development of molecular dynamics simulation (MD) force fields. The isolated ion pairs are optimized using HF, B3LYP, and MP2 methods for electronic structure with 6-311++G(d,p) basis set. Partial atomic charges are assigned to the atomic center with CHELPG and NBO methods. The effect of these sets of partial charges on the static and dynamic properties of ILs is evaluated by performing a series of MD simulations and comparing the essential thermodynamic properties with the available experimental data and available molecular dynamics simulation results. In contrast to the general trends reported for ionic liquids with BF4, PF6, and iodide anions (in which restrained electrostatic potential (RESP) charges are preferred), partial charges derived by B3LYP-NBO method are relatively good in prediction of the structural, dynamical, and thermodynamic energetic properties of the chloride based ILs.

Controlling Emergent Ferromagnetism at Complex Oxide Interfaces

NASA Astrophysics Data System (ADS)

Grutter, Alexander

The emergence of complex magnetic ground states at ABO3 perovskite heterostructure interfaces is among the most promising routes towards highly tunable nanoscale materials for spintronic device applications. Despite recent progress, isolating and controlling the underlying mechanisms behind these emergent properties remains a highly challenging materials physics problems. In particular, generating and tuning ferromagnetism localized at the interface of two non-ferromagnetic materials is of fundamental and technological interest. An ideal model system in which to study such effects is the CaRuO3/CaMnO3 interface, where the constituent materials are paramagnetic and antiferromagnetic in the bulk, respectively. Due to small fractional charge transfer to the CaMnO3 (0.07 e-/Mn) from the CaRuO3, the interfacial Mn ions are in a canted antiferromagnetic state. The delicate balance between antiferromagnetic superexchange and ferromagnetic double exchange results in a magnetic ground state which is extremely sensitive to perturbations. We exploit this sensitivity to achieve control of the magnetic interface, tipping the balance between ferromagnetic and antiferromagnetic interactions through octahedral connectivity modification. Such connectivity effects are typically tightly confined to interfaces, but by targeting a purely interfacial emergent magnetic system, we achieve drastic alterations to the magnetic ground state. These results demonstrate the extreme sensitivity of the magnetic state to the magnitude of the charge transfer, suggesting the potential for direct electric field control. We achieve such electric field control through direct back gating of a CaRuO3/CaMnO3 bilayer. Thus, the CaRuO3/CaMnO3 system provides new insight into how charge transfer, interfacial symmetry, and electric fields may be used to control ferromagnetism at the atomic scale.

Kinetic energy of shakeoff atomic electrons from 37K β+ decay

NASA Astrophysics Data System (ADS)

Behr, J. A.; Gorelov, A.; Farfan, C.; Smale, S.; Olchanski, K.; Kurchananov, L.; Anholm, M.; Behling, R. S.; Fenker, B.; Shidling, P. D.; Mehlman, M.; Melconian, D.; Ashery, D.; Gwinner, G.; Trinat Collaboration

2013-10-01

We have measured the kinetic energies from 0 to 30 eV of atomic shakeoff electrons from the β+ decay of 37K. Despite much experimental and theoretical work on the distribution of final ion charge states, shakeoff electrons from β- decay have only been measured with energies above 150 eV [Mitrokhovich, Nucl. Phys. Atom. Energy, 11, 125 (2010)]. We use our magneto-optical trap's time-varying magnetic quadrupole field combined with a uniform electric field as a spectrometer. Our result has more 15 eV electrons than a model using the sudden approximation and hydrogenic wavefunctions [Levinger, Phys. Rev. 90, 11 (1958)]. The total energy carried away by electrons is, as expected, a negligible correction to superallowed Ft values. Understanding the energy of these low-energy electrons is important for their use in precision β decay to select events coming from trapped atoms and start time-of-flight for the recoil ions. Our results could provide a benchmark for shakeoff electron calculations used for biological radiation damage [Lee, Comp. Math. Meth in Medicine doi:10.1155/2012/651475]. Support: NSERC, NRC through TRIUMF, DOE ER41747 ER40773, State of Texas, Israel Science Foundation.

Polarizabilities and van der Waals C{sub 6} coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saidi, Wissam A., E-mail: alsaidi@pitt.edu; Norman, Patrick

2016-07-14

The van der Waals C{sub 6} coefficients of fullerenes are shown to exhibit an anomalous dependence on the number of carbon atoms N such that C{sub 6} ∝ N{sup 2.2} as predicted using state-of-the-art quantum mechanical calculations based on fullerenes with small sizes, and N{sup 2.75} as predicted using a classical-metallic spherical-shell approximation of the fullerenes. We use an atomistic electrodynamics model where each carbon atom is described by a polarizable object to extend the quantum mechanical calculations to larger fullerenes. The parameters of this model are optimized to describe accurately the static and complex polarizabilities of the fullerenes bymore » fitting against accurate ab initio calculations. This model shows that C{sub 6} ∝ N{sup 2.8}, which is supportive of the classical-metallic spherical-shell approximation. Additionally, we show that the anomalous dependence of the polarizability on N is attributed to the electric charge term, while the dipole–dipole term scales almost linearly with the number of carbon atoms.« less

Simulation of Space Charge Dynamic in Polyethylene Under DC Continuous Electrical Stress

NASA Astrophysics Data System (ADS)

Boukhari, Hamed; Rogti, Fatiha

2016-10-01

The space charge dynamic plays a very important role in the aging and breakdown of polymeric insulation materials under high voltage. This is due to the intensification of the local electric field and the attendant chemical-mechanical effects in the vicinity around the trapped charge. In this paper, we have investigated the space charge dynamic in low-density polyethylene under high direct-current voltage, which is evaluated by experimental conditions. The evaluation is on the basis of simulation using a bipolar charge transport model consisting of charge injection, transports, trapping, detrapping, and recombination phenomena. The theoretical formulation of the physical problem is based on the Poisson, the continuity, and the transport equations. Numerical results provide temporal and local distributions of the electric field, the space charge density for the different kinds of charges (net charge density, mobile and trapped of electron density, mobile hole density), conduction and displacement current densities, and the external current. The result shows the appearance of the negative packet-like space charge with a large amount of the bulk under the dc electric field of 100 kV/mm, and the induced distortion of the electric field is largely near to the anode, about 39% higher than the initial electric field applied.

Electrostatic wire for stabilizing a charged particle beam

DOEpatents

Prono, Daniel S.; Caporaso, George J.; Briggs, Richard J.

1985-01-01

In combination with a charged particle beam generator and accelerator, apparatus and method are provided for stabilizing a beam of electrically charged particles. A guiding means, disposed within the particle beam, has an electric charge induced upon it by the charged particle beam. Because the sign of the electric charge on the guiding means and the sign of the particle beam are opposite, the particles are attracted toward and cluster around the guiding means to thereby stabilize the particle beam as it travels.

Electrostatic wire stabilizing a charged particle beam

DOEpatents

Prono, D.S.; Caporaso, G.J.; Briggs, R.J.

1983-03-21

In combination with a charged particle beam generator and accelerator, apparatus and method are provided for stabilizing a beam of electrically charged particles. A guiding means, disposed within the particle beam, has an electric charge induced upon it by the charged particle beam. Because the sign of the electric charge on the guiding means and the sign of the particle beam are opposite, the particles are attracted toward and cluster around the guiding means to thereby stabilize the particle beam as it travels.

The Role of Interfaces in Polyethylene/Metal-Oxide Nanocomposites for Ultrahigh-Voltage Insulating Materials.

PubMed

Pourrahimi, Amir Masoud; Olsson, Richard T; Hedenqvist, Mikael S

2018-01-01

Recent progress in the development of polyethylene/metal-oxide nanocomposites for extruded high-voltage direct-current (HVDC) cables with ultrahigh electric insulation properties is presented. This is a promising technology with the potential of raising the upper voltage limit in today's underground/submarine cables, based on pristine polyethylene, to levels where the loss of energy during electric power transmission becomes low enough to ensure intercontinental electric power transmission. The development of HVDC insulating materials together with the impact of the interface between the particles and the polymer on the nanocomposites electric properties are shown. Important parameters from the atomic to the microlevel, such as interfacial chemistry, interfacial area, and degree of particle dispersion/aggregation, are discussed. This work is placed in perspective with important work by others, and suggested mechanisms for improved insulation using nanoparticles, such as increased charge trap density, adsorption of impurities/ions, and induced particle dipole moments are considered. The effects of the nanoparticles and of their interfacial structures on the mechanical properties and the implications of cavitation on the electric properties are also discussed. Although the main interest in improving the properties of insulating polymers has been on the use of nanoparticles, leading to nanodielectrics, it is pointed out here that larger microscopic hierarchical metal-oxide particles with high surface porosity also impart good insulation properties. The impact of the type of particle and its inherent properties (purity and conductivity) on the nanocomposite dielectric and insulating properties are also discussed based on data obtained by a newly developed technique to directly observe the charge distribution on a nanometer scale in the nanocomposite. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vapor-phase polymerization of poly(3,4-ethylenedioxythiophene) (PEDOT) on commercial carbon coated aluminum foil as enhanced electrodes for supercapacitors

NASA Astrophysics Data System (ADS)

Tong, Linyue; Skorenko, Kenneth H.; Faucett, Austin C.; Boyer, Steven M.; Liu, Jian; Mativetsky, Jeffrey M.; Bernier, William E.; Jones, Wayne E.

2015-11-01

Laminar composite electrodes are prepared for application in supercapacitors using a catalyzed vapor-phase polymerization (VPP) of 3,4-ethylenedioxythiophene (EDOT) on the surface of commercial carbon coated aluminum foil. These highly electrically conducting polymer films provide for rapid and stable power storage per gram at room temperature. The chemical composition, surface morphology and electrical properties are characterized by Raman spectroscopy, scanning electron microscopy (SEM), and conducting atomic force microscopy (C-AFM). A series of electrical measurements including cyclic voltammetry (CV), charge-discharge (CD) and electrochemical impedance spectroscopy are also used to evaluate electrical performance. The processing temperature of VPP shows a significant effect on PEDOT morphology, the degree of orientation and its electrical properties. The relatively high temperature leads to high specific area and large conductive domains of PEDOT layer which benefits the capacitive behavior greatly according to the data presented. Since the substrate is already highly conductive, the PEDOT based composite can be used as electrode materials directly without adding current collector. By this simple and efficient process, PEDOT based composites exhibit specific capacitance up to 134 F g-1 with the polymerization temperature of 110 °C.

Electric polarization switching in an atomically thin binary rock salt structure

NASA Astrophysics Data System (ADS)

Martinez-Castro, Jose; Piantek, Marten; Schubert, Sonja; Persson, Mats; Serrate, David; Hirjibehedin, Cyrus F.

2018-01-01

Inducing and controlling electric dipoles is hindered in the ultrathin limit by the finite screening length of surface charges at metal-insulator junctions1-3, although this effect can be circumvented by specially designed interfaces4. Heterostructures of insulating materials hold great promise, as confirmed by perovskite oxide superlattices with compositional substitution to artificially break the structural inversion symmetry5-8. Bringing this concept to the ultrathin limit would substantially broaden the range of materials and functionalities that could be exploited in novel nanoscale device designs. Here, we report that non-zero electric polarization can be induced and reversed in a hysteretic manner in bilayers made of ultrathin insulators whose electric polarization cannot be switched individually. In particular, we explore the interface between ionic rock salt alkali halides such as NaCl or KBr and polar insulating Cu2N terminating bulk copper. The strong compositional asymmetry between the polar Cu2N and the vacuum gap breaks inversion symmetry in the alkali halide layer, inducing out-of-plane dipoles that are stabilized in one orientation (self-poling). The dipole orientation can be reversed by a critical electric field, producing sharp switching of the tunnel current passing through the junction.

Electrical generation and control of the valley carriers in a monolayer transition metal dichalcogenide

NASA Astrophysics Data System (ADS)

Ye, Yu; Xiao, Jun; Wang, Hailong; Ye, Ziliang; Zhu, Hanyu; Zhao, Mervin; Wang, Yuan; Zhao, Jianhua; Yin, Xiaobo; Zhang, Xiang

2016-07-01

Electrically controlling the flow of charge carriers is the foundation of modern electronics. By accessing the extra spin degree of freedom (DOF) in electronics, spintronics allows for information processes such as magnetoresistive random-access memory. Recently, atomic membranes of transition metal dichalcogenides (TMDCs) were found to support unequal and distinguishable carrier distribution in different crystal momentum valleys. This valley polarization of carriers enables a new DOF for information processing. A variety of valleytronic devices such as valley filters and valves have been proposed, and optical valley excitation has been observed. However, to realize its potential in electronics it is necessary to electrically control the valley DOF, which has so far remained a significant challenge. Here, we experimentally demonstrate the electrical generation and control of valley polarization. This is achieved through spin injection via a diluted ferromagnetic semiconductor and measured through the helicity of the electroluminescence due to the spin-valley locking in TMDC monolayers. We also report a new scheme of electronic devices that combine both the spin and valley DOFs. Such direct electrical generation and control of valley carriers opens up new dimensions in utilizing both the spin and valley DOFs for next-generation electronics and computing.

Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): origin of Poole-Frenkel-type behavior.

PubMed

Nagata, Yuki; Lennartz, Christian

2008-07-21

The atomistic simulation of charge transfer process for an amorphous Alq(3) system is reported. By employing electrostatic potential charges, we calculate site energies and find that the standard deviation of site energy distribution is about twice as large as predicted in previous research. The charge mobility is calculated via the Miller-Abrahams formalism and the master equation approach. We find that the wide site energy distribution governs Poole-Frenkel-type behavior of charge mobility against electric field, while the spatially correlated site energy is not a dominant mechanism of Poole-Frenkel behavior in the range from 2x10(5) to 1.4x10(6) V/cm. Also we reveal that randomly meshed connectivities are, in principle, required to account for the Poole-Frenkel mechanism. Charge carriers find a zigzag pathway at low electric field, while they find a straight pathway along electric field when a high electric field is applied. In the space-charge-limited current scheme, the charge-carrier density increases with electric field strength so that the nonlinear behavior of charge mobility is enhanced through the strong charge-carrier density dependence of charge mobility.

Electrostatic atomization--Experiment, theory and industrial applications

NASA Astrophysics Data System (ADS)

Okuda, H.; Kelly, Arnold J.

1996-05-01

Experimental and theoretical research has been initiated at the Princeton Plasma Physics Laboratory on the electrostatic atomization process in collaboration with Charged Injection Corporation. The goal of this collaboration is to set up a comprehensive research and development program on the electrostatic atomization at the Princeton Plasma Physics Laboratory so that both institutions can benefit from the collaboration. Experimental, theoretical and numerical simulation approaches are used for this purpose. An experiment consisting of a capillary sprayer combined with a quadrupole mass filter and a charge detector was installed at the Electrostatic Atomization Laboratory to study fundamental properties of the charged droplets such as the distribution of charges with respect to the droplet radius. In addition, a numerical simulation model is used to study interaction of beam electrons with atmospheric pressure water vapor, supporting an effort to develop an electrostatic water mist fire-fighting nozzle.

Alternative Fuels Data Center: Electric Vehicles Charge up at State Parks

Science.gov Websites

with free electric vehicle charging. For information about this project, contact State of West Virginia Vehicle Charging Aug. 4, 2017 Photo of a car Johnson Space Center Explores Alternative Fuel Vehicles May 19, 2017 Photo of a car. Electric Vehicle Charging Network Expands at National Parks May 11, 2017

The formation of excited atoms during charge exchange between hydrogen ions and alkali atoms. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Nieman, R. A.

1971-01-01

The charge exchange cross sections for protons and various alkali atoms are calculated using the classical approximation of Gryzinski. It is assumed that the hydrogen atoms resulting from charge exchange exist in all possible excited states. Charge transfer collisions between protons and potassium as well as protons and sodium atoms are studied. The energy range investigated is between 4 and 30 keV. The theoretical calculations of the capture cross section and the cross section for the creation of metastable 2S hydrogen are compared to experimental values. Good quantitative agreement is found for the capture cross section but only qualitative agreement for the metastable cross section. Analysis of the Lyman alpha window in molecular oxygen suggests that measured values of the metastable cross section may be in error. Thick alkali target data are also presented. This allows the determination of the total electron loss cross section. Finally, some work was done with H2(+).

Layer and doping tunable ferromagnetic order in two-dimensional Cr S2 layers

NASA Astrophysics Data System (ADS)

Wang, Cong; Zhou, Xieyu; Pan, Yuhao; Qiao, Jingsi; Kong, Xianghua; Kaun, Chao-Cheng; Ji, Wei

2018-06-01

Interlayer coupling is of vital importance for manipulating physical properties, e.g., electronic band gap, in two-dimensional materials. However, tuning magnetic properties in these materials is yet to be addressed. Here, we found the in-plane magnetic orders of Cr S2 mono and few layers are tunable between striped antiferromagnetic (sAFM) and ferromagnetic (FM) orders by manipulating charge transfer between Cr t2 g and eg orbitals. Such charge transfer is realizable through interlayer coupling, direct charge doping, or substituting S with Cl atoms. In particular, the transferred charge effectively reduces a portion of Cr4 + to Cr3 +, which, together with delocalized S p orbitals and their resulting direct S-S interlayer hopping, enhances the double-exchange mechanism favoring the FM rather than sAFM order. An exceptional interlayer spin-exchange parameter was revealed over -10 meV , an order of magnitude stronger than available results of interlayer magnetic coupling. It addition, the charge doping could tune Cr S2 between p - and n -doped magnetic semiconductors. Given these results, several prototype devices were proposed for manipulating magnetic orders using external electric fields or mechanical motion. These results manifest the role of interlayer coupling in modifying magnetic properties of layered materials and shed considerable light on manipulating magnetism in these materials.

AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.

NASA Astrophysics Data System (ADS)

Smith, Randall K.; Foster, Adam; Brickhouse, Nancy S.; Stancil, Phillip C.; Cumbee, Renata; Mullen, Patrick Dean; AtomDB Team

2018-06-01

The AtomDB project collects atomic data from both theoretical and observational/experimental sources, providing both a convenient interface (http://www.atomdb.org/Webguide/webguide.php) as well as providing input to spectral models for many types of astrophysical X-ray plasmas. We have released several updates to AtomDB in response to the Hitomi data, including new data for the Fe K complex, and have expanded the range of models available in AtomDB to include the Kronos charge exchange models from Mullen at al. (2016, ApJS, 224, 2). Combined with the previous AtomDB charge exchange model (http://www.atomdb.org/CX/), these data enable a velocity-dependent model for X-ray and EUV charge exchange spectra. We also present a new Kappa-distribution spectral model, enabling plasmas with non-Maxwellian electron distributions to be modeled with AtomDB. Tools are provided within pyAtomDB to explore and exploit these new plasma models. This presentation will review these enhancements and describe plans for the new few years of database and code development in preparation for XARM, Athena, and (hopefully) Arcus.

Giant Gating Tunability of Optical Refractive Index in Transition Metal Dichalcogenide Monolayers.

PubMed

Yu, Yiling; Yu, Yifei; Huang, Lujun; Peng, Haowei; Xiong, Liwei; Cao, Linyou

2017-06-14

We report that the refractive index of transition metal dichacolgenide (TMDC) monolayers, such as MoS 2 , WS 2 , and WSe 2 , can be substantially tuned by >60% in the imaginary part and >20% in the real part around exciton resonances using complementary metal-oxide-semiconductor (CMOS) compatible electrical gating. This giant tunablility is rooted in the dominance of excitonic effects in the refractive index of the monolayers and the strong susceptibility of the excitons to the influence of injected charge carriers. The tunability mainly results from the effects of injected charge carriers to broaden the spectral width of excitonic interband transitions and to facilitate the interconversion of neutral and charged excitons. The other effects of the injected charge carriers, such as renormalizing bandgap and changing exciton binding energy, only play negligible roles. We also demonstrate that the atomically thin monolayers, when combined with photonic structures, can enable the efficiencies of optical absorption (reflection) tuned from 40% (60%) to 80% (20%) due to the giant tunability of the refractive index. This work may pave the way toward the development of field-effect photonics in which the optical functionality can be controlled with CMOS circuits.

Origin of the Counterintuitive Dynamic Charge in the Transition-Metal Dichalcogenides

NASA Astrophysics Data System (ADS)

Pike, Nicholas; van Troeye, Benoit; Dewandre, Antoine; Gonze, Xavier; Verstraete, Matthieu

Our recent first-principles calculations of the electronic and vibrational properties of the hexagonal transition-metal dichalcogenides reveal that their Born effective charges display a counterintuitive sign when compared to most other materials or transition-metal dichalcogenides with trigonal symmetry. We determine the origin of this counterintuitive sign by calculating the electronic, vibrational, and optical properties of these systems. We show that the sign of the Born effective charge is directly related to the electric field response of the electronic density, and, in turn, to the bonding characteristics of the material.There is a filled anti-bonding molecular orbital at the Fermi level, which is localized on the transition-metal atom and corresponds to a form of solid state π back-bonding in these material. We propose a method of determining if other materials display a similar counterintuitive sign, based on their bonding characteristics, and propose experiments which could measure the sign of the Born effective charge using different spectroscopies. The authors acknowledge the Belgian Fonds National de la Recherche Scientifique FNRS under PDR T.1077.15-1/7, a FRIA Grant, ULg, and from the Communauté Française de Belgique (ARC AIMED 15/19-09).

Study of electric field distorted by space charges under positive lightning impulse voltage

NASA Astrophysics Data System (ADS)

Wang, Zezhong; Geng, Yinan

2018-03-01

Actually, many insulation problems are related to electric fields. And measuring electric fields is an important research topic of high-voltage engineering. In particular, the electric field distortion caused by space charge is the basis of streamer theory, and thus quantitatively measuring the Poisson electric field caused by space charge is significant to researching the mechanism of air gap discharge. In this paper, we used our photoelectric integrated sensor to measure the electric field distribution in a 1-m rod-plane gap under positive lightning impulse voltage. To verify the reliability of this quantitative measurement, we compared the measured results with calculated results from a numerical simulation. The electric-field time domain waveforms on the axis of the 1-m rod-plane out of the space charge zone were measured with various electrodes. The Poisson electric fields generated by space charge were separated from the Laplace electric field generated by applied voltages, and the amplitudes and variations were measured for various applied voltages and at various locations. This work also supplies the feasible basis for directly measuring strong electric field under high voltage.

Smart electric vehicle (EV) charging and grid integration apparatus and methods

DOEpatents

Gadh, Rajit; Mal, Siddhartha; Prabhu, Shivanand; Chu, Chi-Cheng; Sheikh, Omar; Chung, Ching-Yen; He, Lei; Xiao, Bingjun; Shi, Yiyu

2015-05-05

An expert system manages a power grid wherein charging stations are connected to the power grid, with electric vehicles connected to the charging stations, whereby the expert system selectively backfills power from connected electric vehicles to the power grid through a grid tie inverter (if present) within the charging stations. In more traditional usage, the expert system allows for electric vehicle charging, coupled with user preferences as to charge time, charge cost, and charging station capabilities, without exceeding the power grid capacity at any point. A robust yet accurate state of charge (SOC) calculation method is also presented, whereby initially an open circuit voltage (OCV) based on sampled battery voltages and currents is calculated, and then the SOC is obtained based on a mapping between a previously measured reference OCV (ROCV) and SOC. The OCV-SOC calculation method accommodates likely any battery type with any current profile.

3. LOOKING WEST INSIDE ELECTRIC FURNACE BUILDING ON CHARGING FLOOR. ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

3. LOOKING WEST INSIDE ELECTRIC FURNACE BUILDING ON CHARGING FLOOR. VIEW OF 7 1/2 TON CAPACITY ALLIANCE SIDE DOOR CHARGING MACHINE. - U.S. Steel Duquesne Works, Electric Furnace Steelmaking Plant, Along Monongahela River, Duquesne, Allegheny County, PA

In situ observation of atomic movement in a ferroelectric film under an external electric field and stress

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Hyeon Jun; Guo, Er-Jia; Min, Taewon

Atomic movement under application of external stimuli (i.e., electric field or mechanical stress) in oxide materials has not been observed due to a lack of experimental methods but has been well known to determine the electric polarization. Here, we investigated atomic movement arising from the ferroelectric response of BiFeO 3 thin films under the effect of an electric field and stress in real time using a combination of switching spectroscopy, time-resolved X-ray microdiffraction, and in situ stress engineering. Under an electric field applied to a BiFeO 3 film, the hysteresis loop of the reflected X-ray intensity was found to resultmore » from the opposing directions of displaced atoms between the up and down polarization states. An additional shift of atoms arising from the linearly increased dielectric component of the polarization in BiFeO 3 was confirmed through gradual reduction of the diffracted X-ray intensity. The electric-fieldinduced displacement of oxygen atoms was found to be larger than that of Fe atom for both ferroelectric switching and increase of the polarization. In conclusion, the effect of external stress on the BiFeO 3 thin film, which was controlled by applying an electric field to the highly piezoelectric substrate, showed smaller atomic shifts than for the case of applying an electric field to the film, despite the similar tetragonality.« less

In situ observation of atomic movement in a ferroelectric film under an external electric field and stress

DOE PAGES

Lee, Hyeon Jun; Guo, Er-Jia; Min, Taewon; ...

2017-12-28

Atomic movement under application of external stimuli (i.e., electric field or mechanical stress) in oxide materials has not been observed due to a lack of experimental methods but has been well known to determine the electric polarization. Here, we investigated atomic movement arising from the ferroelectric response of BiFeO 3 thin films under the effect of an electric field and stress in real time using a combination of switching spectroscopy, time-resolved X-ray microdiffraction, and in situ stress engineering. Under an electric field applied to a BiFeO 3 film, the hysteresis loop of the reflected X-ray intensity was found to resultmore » from the opposing directions of displaced atoms between the up and down polarization states. An additional shift of atoms arising from the linearly increased dielectric component of the polarization in BiFeO 3 was confirmed through gradual reduction of the diffracted X-ray intensity. The electric-fieldinduced displacement of oxygen atoms was found to be larger than that of Fe atom for both ferroelectric switching and increase of the polarization. In conclusion, the effect of external stress on the BiFeO 3 thin film, which was controlled by applying an electric field to the highly piezoelectric substrate, showed smaller atomic shifts than for the case of applying an electric field to the film, despite the similar tetragonality.« less

Electronic states of Ca/PC61BM: Mechanism of low work function metal as interfacial material

NASA Astrophysics Data System (ADS)

Du, Ying-Ying; Chen, Guang-Hua; Li, Wen-Jie; Bai, Xin-Yuan; Lin, De-Qu; Ju, Huanxin; Hu, Shanwei; Xu, Qian; Wang, Yan; Li, Xiong; Zhu, Junfa; Li, Hong-Nian

2018-03-01

We have studied the electronic states at Ca/PC61BM interface using photoemission spectroscopy. It is found that the state of unoccupied molecular orbitals of the top molecular layer (TML) becomes occupied by the electrons transferred from the Ca atoms. The work function of the heavily doped TML of PC61BM film is smaller than that of metal Ca, and thus the contact between the TML and metal Ca is Ohmic. A transition layer (TL) of several molecular layers forms beneath the TML due to the diffusion of the Ca atoms. The TL is conductive and aligns its Fermi level with the negative integer charge transfer level of the interior PC61BM. The built-in electric field in the TL facilitates the electron transport from the interior of the PC61BM film to the TML.

Hydrogen-related defects in Al2O3 layers grown on n-type Si by the atomic layer deposition technique

NASA Astrophysics Data System (ADS)

Kolkovsky, Vl.; Stübner, R.

2018-04-01

The electrical properties of alumina films with thicknesses varying from 15 nm to 150 nm, grown by the atomic layer deposition technique on n-type Si, were investigated. We demonstrated that the annealing of the alumina layers in argon (Ar) or hydrogen (H) atmosphere at about 700 K resulted in the introduction of negatively charged defects irrespective of the type of the substrate. These defects were also observed in samples subjected to a dc H plasma treatment at temperatures below 400 K, whereas they were not detected in as-grown samples and in samples annealed in Ar atmosphere at temperatures below 400 K. The concentration of these defects increased with a higher H content in the alumina films. In good agreement with theory we assigned these defects to interstitial H-related defects.

Atomic layer deposition of high-density Pt nanodots on Al2O3 film using (MeCp)Pt(Me)3 and O2 precursors for nonvolatile memory applications

PubMed Central

2013-01-01

Pt nanodots have been grown on Al2O3 film via atomic layer deposition (ALD) using (MeCp)Pt(Me)3 and O2 precursors. Influence of the substrate temperature, pulse time of (MeCp)Pt(Me)3, and deposition cycles on ALD Pt has been studied comprehensively by scanning electron microscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy. Therefore, Pt nanodots with a high density of approximately 2 × 1012 cm-2 have been achieved under optimized conditions: 300°C substrate temperature, 1 s pulse time of (MeCp)Pt(Me)3, and 70 deposition cycles. Further, metal-oxide-semiconductor capacitors with Pt nanodots embedded in ALD Al2O3 dielectric have been fabricated and characterized electrically, indicating noticeable electron trapping capacity, efficient programmable and erasable characteristics, and good charge retention. PMID:23413837

Perovskite Solar Cells: From the Atomic Level to Film Quality and Device Performance.

PubMed

Saliba, Michael; Correa-Baena, Juan-Pablo; Grätzel, Michael; Hagfeldt, Anders; Abate, Antonio

2018-03-01

Organic-inorganic perovskites have made tremendous progress in recent years due to exceptional material properties such as high panchromatic absorption, charge carrier diffusion lengths, and a sharp optical band edge. The combination of high-quality semiconductor performance with low-cost deposition techniques seems to be a match made in heaven, creating great excitement far beyond academic ivory towers. This is particularly true for perovskite solar cells (PSCs) that have shown unprecedented gains in efficiency and stability over a time span of just five years. Now there are serious efforts for commercialization with the hope that PSCs can make a major impact in generating inexpensive, sustainable solar electricity. In this Review, we will focus on perovskite material properties as well as on devices from the atomic to the thin film level to highlight the remaining challenges and to anticipate the future developments of PSCs. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproducemore » well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.« less

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential.

PubMed

Bouzid, Assil; Pasquarello, Alfredo

2018-04-19

Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero charge μ pzc of ∼0.22 eV relative to the SHE and a double layer capacitance C dl of ≃19 μF cm -2 , in excellent agreement with experimental measurements. In addition, we study the structural reorganization of the electrical double layer for bias potentials ranging from -0.92 eV to +0.44 eV and find that O down configurations, which are dominant at potentials above the pzc, reorient to favor H down configurations as the measured potential becomes negative. Our modeling scheme allows one to not only access atomic-scale processes at metal/water interfaces, but also to quantitatively estimate macroscopic electrochemical quantities.

Conductive-probe atomic force microscopy characterization of silicon nanowire

PubMed Central

2011-01-01

The electrical conduction properties of lateral and vertical silicon nanowires (SiNWs) were investigated using a conductive-probe atomic force microscopy (AFM). Horizontal SiNWs, which were synthesized by the in-plane solid-liquid-solid technique, are randomly deployed into an undoped hydrogenated amorphous silicon layer. Local current mapping shows that the wires have internal microstructures. The local current-voltage measurements on these horizontal wires reveal a power law behavior indicating several transport regimes based on space-charge limited conduction which can be assisted by traps in the high-bias regime (> 1 V). Vertical phosphorus-doped SiNWs were grown by chemical vapor deposition using a gold catalyst-driving vapor-liquid-solid process on higly n-type silicon substrates. The effect of phosphorus doping on the local contact resistance between the AFM tip and the SiNW was put in evidence, and the SiNWs resistivity was estimated. PMID:21711623

The role of charge transfer in the oxidation state change of Ce atoms in the TM13-CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation.

PubMed

Tereshchuk, Polina; Freire, Rafael L H; Ungureanu, Crina G; Seminovski, Yohanna; Kiejna, Adam; Da Silva, Juarez L F

2015-05-28

Despite extensive studies of transition metal (TM) clusters supported on ceria (CeO2), fundamental issues such as the role of the TM atoms in the change in the oxidation state of Ce atoms are still not well understood. In this work, we report a theoretical investigation based on static and ab initio molecular dynamics density functional theory calculations of the interaction of 13-atom TM clusters (TM = Pd, Ag, Pt, Au) with the unreduced CeO2(111) surface represented by a large surface unit cell and employing Hubbard corrections for the strong on-site Coulomb correlation in the Ce f-electrons. We found that the TM13 clusters form pyramidal-like structures on CeO2(111) in the lowest energy configurations with the following stacking sequence, TM/TM4/TM8/CeO2(111), while TM13 adopts two-dimensional structures at high energy structures. TM13 induces a change in the oxidation state of few Ce atoms (3 of 16) located in the topmost Ce layer from Ce(IV) (itinerant Ce f-states) to Ce(III) (localized Ce f-states). There is a charge flow from the TM atoms to the CeO2(111) surface, which can be explained by the electronegativity difference between the TM (Pd, Ag, Pt, Au) and O atoms, however, the charge is not uniformly distributed on the topmost O layer due to the pressure induced by the TM13 clusters on the underlying O ions, which yields a decrease in the ionic charge of the O ions located below the cluster and an increase in the remaining O ions. Due to the charge flow mainly from the TM8-layer to the topmost O-layer, the charge cannot flow from the Ce(IV) atoms to the O atoms with the same magnitude as in the clean CeO2(111) surface. Consequently, the effective cationic charge decreases mainly for the Ce atoms that have a bond with the O atoms not located below the cluster, and hence, those Ce atoms change their oxidation state from IV to III. This increases the size of the Ce(III) compared with the Ce(IV) cations, which builds-in a strain within the topmost Ce layer, and hence, also affecting the location of the Ce(III) cations and the structure of the TM13 clusters.

An oppositely charged insect exclusion screen with gap-free multiple electric fields

NASA Astrophysics Data System (ADS)

Matsuda, Yoshinori; Kakutani, Koji; Nonomura, Teruo; Kimbara, Junji; Kusakari, Shin-ichi; Osamura, Kazumi; Toyoda, Hideyoshi

2012-12-01

An electric field screen was constructed to examine insect attraction mechanisms in multiple electric fields generated inside the screen. The screen consisted of two parallel insulated conductor wires (ICWs) charged with equal but opposite voltages and two separate grounded nets connected to each other and placed on each side of the ICW layer. Insects released inside the fields were charged either positively or negatively as a result of electricity flow from or to the insect, respectively. The force generated between the charged insects and opposite ICW charges was sufficient to capture all insects.

Evaluating stratiform cloud base charge remotely

NASA Astrophysics Data System (ADS)

Harrison, R. Giles; Nicoll, Keri A.; Aplin, Karen L.

2017-06-01

Stratiform clouds acquire charge at their upper and lower horizontal boundaries due to vertical current flow in the global electric circuit. Cloud charge is expected to influence microphysical processes, but understanding is restricted by the infrequent in situ measurements available. For stratiform cloud bases below 1 km in altitude, the cloud base charge modifies the surface electric field beneath, allowing a new method of remote determination. Combining continuous cloud height data during 2015-2016 from a laser ceilometer with electric field mill data, cloud base charge is derived using a horizontal charged disk model. The median daily cloud base charge density found was -0.86 nC m-2 from 43 days' data. This is consistent with a uniformly charged region 40 m thick at the cloud base, now confirming that negative cloud base charge is a common feature of terrestrial layer clouds. This technique can also be applied to planetary atmospheres and volcanic plumes.