Charge transfer between O6+ and atomic hydrogen

Science.gov (United States)

Wu, Y.; Stancil, P. C.; Liebermann, H. P.; Buenker, R. J.; Schultz, D. R.; Hui, Y.

2011-05-01

The charge exchange process has been found to play a dominant role in the production of X-rays and/or EUV photons observed in cometary and planetary atmospheres and from the heliosphere. Charge transfer cross sections, especially state-selective cross sections, are necessary parameters in simulations of X-ray emission. In the present work, charge transfer due to collisions of ground state O6+(1s2 1 S) with atomic hydrogen has been investigated theoretically using the quantum-mechanical molecular-orbital close-coupling method (QMOCC). The multi-reference single- and double-excitation configuration interaction approach (MRDCI) has been applied to compute the adiabatic potential and nonadiabatic couplings, and the atomic basis sets used have been optimized with the method proposed previously to obtain precise potential data. Total and state-selective cross sections are calculated for energies between 10 meV/u and 10 keV/u. The QMOCC results are compared to available experimental and theoretical data as well as to new atomic-orbital close-coupling (AOCC) and classical trajectory Monte Carlo (CTMC) calculations. A recommended set of cross sections, based on the MOCC, AOCC, and CTMC calculations, is deduced which should aid in X-ray modeling studies.

Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid

Science.gov (United States)

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

Dynamical interaction of He atoms with metal surfaces: Charge transfer processes

International Nuclear Information System (INIS)

Flores, F.; Garcia Vidal, F.J.; Monreal, R.

1993-01-01

A self-consistent Kohn-Sham LCAO method is presented to calculate the charge transfer processes between a He * -atom and metal surfaces. Intra-atomic correlation effects are taken into account by considering independently each single He-orbital and by combining the different charge transfer processes into a set of dynamical rate equations for the different ion charge fractions. Our discussion reproduces qualitatively the experimental evidence and gives strong support to the method presented here. (author). 24 refs, 4 figs

Charge exchange in ion-atom collisions

International Nuclear Information System (INIS)

Bransden, B.H.

1990-01-01

Charge exchange reactions in which electrons are transferred from one ion (or atom) to another during a collision have been studied both as interesting examples of rearrangement collisions and because of important applications in plasma physics. This article reviews the modern theory developed for use at non-relativistic energies, but excluding the thermal and very low energy region. (author)

New stable multiply charged negative atomic ions in linearly polarized superintense laser fields

International Nuclear Information System (INIS)

Wei Qi; Kais, Sabre; Moiseyev, Nimrod

2006-01-01

Singly charged negative atomic ions exist in the gas phase and are of fundamental importance in atomic and molecular physics. However, theoretical calculations and experimental results clearly exclude the existence of any stable doubly-negatively-charged atomic ion in the gas phase, only one electron can be added to a free atom in the gas phase. In this report, using the high-frequency Floquet theory, we predict that in a linear superintense laser field one can stabilize multiply charged negative atomic ions in the gas phase. We present self-consistent field calculations for the linear superintense laser fields needed to bind extra one and two electrons to form He - , He 2- , and Li 2- , with detachment energies dependent on the laser intensity and maximal values of 1.2, 0.12, and 0.13 eV, respectively. The fields and frequencies needed for binding extra electrons are within experimental reach. This method of stabilization is general and can be used to predict stability of larger multiply charged negative atomic ions

Charge exchange and ionization of atoms in collisions with multicharged ions

International Nuclear Information System (INIS)

Presnyakov, L.P.; Uskov, D.B.

1987-01-01

Single-electron transition in continuous and discrete spectra, induced by A atom and B +2 multicharged ion collision with the charge Z>3 are investigated. A theory of quantum transitions in multilevel systems with ion-atom collisions is considered. Main results on charge exchange in slow (v 0 Z 1/2 ) collisions are presented. For analysis of charge exchange analytical method, being generalization of decay model and of approximation of nonadiabatic coupling of two states, that are included into a developed approach as limiting cases, is developed. The calculation results are compared with the available experimental data

Intact Four-atom Organic Tetracation Stabilized by Charge Localization in the Gas Phase.

Science.gov (United States)

Yatsuhashi, Tomoyuki; Toyota, Kazuo; Mitsubayashi, Naoya; Kozaki, Masatoshi; Okada, Keiji; Nakashima, Nobuaki

2016-10-05

Several features distinguish intact multiply charged molecular cations (MMCs) from other species such as monocations and polycations: high potential energy, high electron affinity, a high density of electronic states with various spin multiplicities, and charge-dependent reactions. However, repulsive Coulombic interactions make MMCs quite unstable, and hence small organic MMCs are currently not readily available. Herein, we report that the isolated four-atom molecule diiodoacetylene survives after the removal of four electrons via tunneling. We show that the tetracation remains metastable towards dissociation because of the localization (91-95 %) of the positive charges on the terminal iodine atoms, ensuring minimum Coulomb repulsion between adjacent atoms as well as maximum charge-induced attractive dipole interactions between iodine and carbon. Our approach making use of iodines as the positively charged sites enables small organic MMCs to remain intact. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Directory of Open Access Journals (Sweden)

Koji Ogata

2018-02-01

Full Text Available The octanol–water partition coefficient (logPow is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow 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 ∆Gwater 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 logPow 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 logPow values.

Lithium-Ion Cell Charge-Control Unit Developed

Science.gov (United States)

Reid, Concha M.; Manzo, Michelle A.; Buton, Robert M.; Gemeiner, Russel

2005-01-01

A lithium-ion (Li-ion) cell charge-control unit was developed as part of a Li-ion cell verification program. This unit manages the complex charging scheme that is required when Li-ion cells are charged in series. It enables researchers to test cells together as a pack, while allowing each cell to charge individually. This allows the inherent cell-to-cell variations to be addressed on a series string of cells and reduces test costs substantially in comparison to individual cell testing.

Charge exchange effect on laser isotope separation of atomic uranium

International Nuclear Information System (INIS)

Niki, Hideaki; Izawa, Yasukazu; Otani, Hiroyasu; Yamanaka, Chiyoe

1982-01-01

Uranium isotope separating experiment was performed using the two-step photoionization technique with dye laser and nitrogen laser by heating uranium metal with electron beam and producing atomic beam using generated vapour. The experimental results are described after explaining the two-step photoionization by laser, experimental apparatus, the selection of exciting wavelength and others. Enrichment factor depends largely on the spectrum purity of dye laser which is the exciting source. A large enrichment factor of 48.3 times was obtained for spectrum width 0.03A. To put the uranium isotope separation with laser into practice, the increase of uranium atomic density is considered to be necessary for improving the yield. Experimental investigation was first carried out on the charge exchange effect that seems most likely to affect the decrease of enrichment factor, and the charge exchange cross-section was determined. The charge exchange cross-section depends on the relative kinetic energy between ions and atoms. The experimental result showed that the cross-section was about 5 x 10 -13 cm 2 at 1 eV and 10 -13 cm 2 at 90 eV. These values are roughly ten times as great as those calculated in Lawrence Livermore Laboratory, and it is expected that they become the greatest factor for giving the upper limit of uranium atomic density in a process of practical application. (Wakatsuki, Y.)

Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4.

Science.gov (United States)

Melko, Joshua J; Ard, Shaun G; Johnson, Ryan S; Shuman, Nicholas S; Guo, Hua; Viggiano, Albert A

2014-09-18

We have determined the rate constants and branching ratios for the reactions of CO(+) with CH4 and CD4 in a variable-temperature selected ion flow tube. We find that the rate constants are collisional for all temperatures measured (193-700 K for CH4 and 193-500 K for CD4). For the CH4 reaction, three product channels are identified, which include charge transfer (CH4(+) + CO), H-atom transfer (HCO(+) + CH3), and H-atom expulsion (CH3CO(+) + H). H-atom transfer is slightly preferred to charge transfer at low temperature, with the charge-transfer product increasing in contribution as the temperature is increased (H-atom expulsion is a minor product for all temperatures). Analogous products are identified for the CD4 reaction. Density functional calculations on the CO(+) + CH4 reaction were also conducted, revealing that the relative temperature dependences of the charge-transfer and H-atom transfer pathways are consistent with an initial charge transfer followed by proton transfer.

Charge transfer and excitation in high-energy ion-atom collisions

International Nuclear Information System (INIS)

Schlachter, A.S.; Berkner, K.H.; McDonald, R.J.

1986-11-01

Coincidence measurements of charge transfer and simultaneous projectile electron excitation provide insight into correlated two-electron processes in energetic ion-atom collisions. Projectile excitation and electron capture can occur simultaneously in a collision of a highly charged ion with a target atom; this process is called resonant transfer and excitation (RTE). The intermediate excited state which is thus formed can subsequently decay by photon emission or by Auger-electron emission. Results are shown for RTE in both the K shell of Ca ions and the L shell of Nb ions, for simultaneous projectile electron loss and excitation, and for the effect of RTE on electron capture

ELECTRON-CAPTURE IN HIGHLY-CHARGED ION-ATOM COLLISIONS

NARCIS (Netherlands)

MORGENSTERN, R

1993-01-01

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

Ionization and charge exchange in atom collision with multicharged ion

International Nuclear Information System (INIS)

Presnyakov, L.P.; Uskov, D.B.

1984-01-01

Single-electron ionization and charge exchange are considered in collisions of an atom with an ion of charge Z> or =3 and at velocities v>Z -1 /sup // 3 . The approach is based on the Keldysh quasiclassical method. The ionization and charge exchange processes are described within the framework of a single formalism. Effects of rotation and translation are taken into account. The calculated total and partial cross sections agree well with the available experimental data. OFF

About the correlation between atomic charge fluctuations in a molecule

International Nuclear Information System (INIS)

Pitanga, P.; Giambiagi, M.S. de; Giambiagi, M.

1987-01-01

In this note, the features of the correlation between the electronic charge fluctuations of a pair of atoms within a molecule are analised. Through Schwarz's inequality for random operators in the Hilbert space, the softness of an atom in a molecule is related to its valence and to the softness of the other atoms. It is concluded that in the general case this correlation (from which in turn stems the chemical bond) in non-linear. (author) [pt

Lithium-Ion Cell Charge Control Unit

Science.gov (United States)

Reid, Concha; Button, Robert; Manzo, Michelle; McKissock, Barbara; Miller, Thomas; Gemeiner, Russel; Bennett, William; Hand, Evan

2006-01-01

Life-test data of Lithium-Ion battery cells is critical in order to establish their performance capabilities for NASA missions and Exploration goals. Lithium-ion cells have the potential to replace rechargeable alkaline cells in aerospace applications, but they require a more complex charging scheme than is typically required for alkaline cells. To address these requirements in our Lithium-Ion Cell Test Verification Program, a Lithium-Ion Cell Charge Control Unit was developed by NASA Glenn Research Center (GRC). This unit gives researchers the ability to test cells together as a pack, while allowing each cell to charge individually. This allows the inherent cell-to-cell variations to be addressed on a series string of cells and results in a substantial reduction in test costs as compared to individual cell testing. The Naval Surface Warfare Center at Crane, Indiana developed a power reduction scheme that works in conjunction with the Lithium-Ion Cell Charge Control Unit. This scheme minimizes the power dissipation required by the circuitry to prolong circuit life and improve its reliability.

Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system.

Science.gov (United States)

Kong, Fantai; Longo, Roberto C; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae

2017-11-29

To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO 2 . A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li 2 CoO 2 and Li-deficient LiCo 2 O 4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.

Universal charge-mass relation: From black holes to atomic nuclei

International Nuclear Information System (INIS)

Hod, Shahar

2010-01-01

The cosmic censorship hypothesis, introduced by Penrose forty years ago, is one of the corner stones of general relativity. This conjecture asserts that spacetime singularities that arise in gravitational collapse are always hidden inside of black holes. The elimination of a black-hole horizon is ruled out by this principle because that would expose naked singularities to distant observers. We test the consistency of this prediction in a gedanken experiment in which a charged object is swallowed by a charged black hole. We find that the validity of the cosmic censorship conjecture requires the existence of a charge-mass bound of the form q≤μ 2/3 E c -1/3 , where q and μ are the charge and mass of the physical system respectively, and E c is the critical electric field for pair-production. Applying this bound to charged atomic nuclei, one finds an upper limit on the number Z of protons in a nucleus of given mass number A: Z≤Z * =α -1/3 A 2/3 , where α=e 2 /h is the fine structure constant. We test the validity of this novel bound against the (Z,A)-relation of atomic nuclei as deduced from the Weizsaecker semi-empirical mass formula.

Universal charge-mass relation: From black holes to atomic nuclei

Energy Technology Data Exchange (ETDEWEB)

Hod, Shahar, E-mail: shaharhod@gmail.co [The Ruppin Academic Center, Emeq Hefer 40250 (Israel); The Hadassah Institute, Jerusalem 91010 (Israel)

2010-10-04

The cosmic censorship hypothesis, introduced by Penrose forty years ago, is one of the corner stones of general relativity. This conjecture asserts that spacetime singularities that arise in gravitational collapse are always hidden inside of black holes. The elimination of a black-hole horizon is ruled out by this principle because that would expose naked singularities to distant observers. We test the consistency of this prediction in a gedanken experiment in which a charged object is swallowed by a charged black hole. We find that the validity of the cosmic censorship conjecture requires the existence of a charge-mass bound of the form q{<=}{mu}{sup 2/3}E{sub c}{sup -1/3}, where q and {mu} are the charge and mass of the physical system respectively, and E{sub c} is the critical electric field for pair-production. Applying this bound to charged atomic nuclei, one finds an upper limit on the number Z of protons in a nucleus of given mass number A: Z{<=}Z{sup *}={alpha}{sup -1/3}A{sup 2/3}, where {alpha}=e{sup 2}/h is the fine structure constant. We test the validity of this novel bound against the (Z,A)-relation of atomic nuclei as deduced from the Weizsaecker semi-empirical mass formula.

Excitation of atomic nuclei and atoms by relativistic charge particles bound in a one-dimensional potential

International Nuclear Information System (INIS)

Almaliev, A.N.; Batkin, I.S.; Kopytin, I.V.

1987-01-01

The process of exciting atoms and atomic nuclei by relativistic electrons and positrons bound in a one-dimensional potential is investigated theoretically. It is shown that a pole corresponding to the emergence of a virtual photon on a bulk surface occurs in the matrix interaction element under definite kinematic relationships. It is obtained that the probability of the excitation process depends on the lifetime of the level being excited, the virtual photon, and the charged particle in a definite energetic state. An estimate of the magnitude of the excitation section of low-lying nuclear states yields a value exceeding by several orders the section obtained for charged particles in the absence of a binding potential

Proceedings of the workshop on opportunities for atomic physics using slow, highly-charged ions

International Nuclear Information System (INIS)

1987-01-01

The study of atomic physics with highly-charged ions is an area of intense activity at the present time because of a convergence of theoretical interest and advances in experimental techniques. The purpose of the Argonne ''Workshop on Opportunities for Atomic Physics Using Slow, Highly-Charged Ions'' was to bring together atomic, nuclear, and accelerator physicists in order to identify what new facilities would be most useful for the atomic physics community. The program included discussion of existing once-through machines, advanced ion sources, recoil ion techniques, ion traps, and cooler rings. One of the topics of the Workshop was to discuss possible improvement to the ANL Tandem-Linac facility (ATLAS) to enhance the capability for slowing down ions after they are stripped to a high-charge state (the Accel/Decel technique). Another topic was the opportunity for atomic physics provided by the ECR ion source which is being built for the Uranium Upgrade of ATLAS. 18 analytics were prepared for the individual papers in this volume

An improved design of QFE dosimeter charging unit

International Nuclear Information System (INIS)

Speight, R.G.; Clifton, J.J.

1976-02-01

The availability of commercial charging units for quartz fibre electroscope dosimeters (QFEs) in the United Kingdom has been limited to small battery units intended for use in laboratory conditions. The use of large numbers of QFEs by semi-skilled staff has resulted in damage to many dosimeters, particularly at the charging pins. Difficulties have also been experienced in the viewing of the scale and fibre in non-laboratory lighting conditions. These problems have resulted in the development of a robust charging and viewing unit, which is described in this report. The new unit which is mains electricity powered, is contained in a case 230 x 305 x 150 mm weighing 4.5 kg. (U.K.)

Charge-Control Unit for Testing Lithium-Ion Cells

Science.gov (United States)

Reid, Concha M.; Mazo, Michelle A.; Button, Robert M.

2008-01-01

A charge-control unit was developed as part of a program to validate Li-ion cells packaged together in batteries for aerospace use. The lithium-ion cell charge-control unit will be useful to anyone who performs testing of battery cells for aerospace and non-aerospace uses and to anyone who manufacturers battery test equipment. This technology reduces the quantity of costly power supplies and independent channels that are needed for test programs in which multiple cells are tested. Battery test equipment manufacturers can integrate the technology into their battery test equipment as a method to manage charging of multiple cells in series. The unit manages a complex scheme that is required for charging Li-ion cells electrically connected in series. The unit makes it possible to evaluate cells together as a pack using a single primary test channel, while also making it possible to charge each cell individually. Hence, inherent cell-to-cell variations in a series string of cells can be addressed, and yet the cost of testing is reduced substantially below the cost of testing each cell as a separate entity. The unit consists of electronic circuits and thermal-management devices housed in a common package. It also includes isolated annunciators to signal when the cells are being actively bypassed. These annunciators can be used by external charge managers or can be connected in series to signal that all cells have reached maximum charge. The charge-control circuitry for each cell amounts to regulator circuitry and is powered by that cell, eliminating the need for an external power source or controller. A 110-VAC source of electricity is required to power the thermal-management portion of the unit. A small direct-current source can be used to supply power for an annunciator signal, if desired.

Low energy cross section data for ion-molecule reactions in hydrogen systems and for charge transfer of multiply charged ions with atoms and molecules

International Nuclear Information System (INIS)

Okuno, Kazuhiko

2007-04-01

Systematic cross section measurements for ion-molecule reactions in hydrogen systems and for charge transfer of multiply charged ions in low energy collisions with atoms and molecules have been performed continuously by the identical apparatus installed with an octo-pole ion beam guide (OPIG) since 1980 till 2004. Recently, all of accumulated cross section data for a hundred collision systems has been entered into CMOL and CHART of the NIFS atomic and molecular numerical database together with some related cross section data. In this present paper, complicated ion-molecule reactions in hydrogen systems are revealed and the brief outlines of specific properties in low energy charge transfer collisions of multiply charged ions with atoms and molecules are introduced. (author)

UNIT TRUST FUND'S INITIAL SERVICE CHARGE AND ITS DETERMINANTS

Directory of Open Access Journals (Sweden)

Nur Adiana Hiau Abdullah

2006-01-01

Full Text Available This paper examines the variables that might explain the initial service charge (ISC imposed on unit-holders of Malaysian unit trust funds in the year 1999. By using 39 openend unit trust funds, customer service and board structure variables are found to have asignificant effect in explaining the variations of ISC. Financial performance variables do not seem to have any influence on the level of ISC charged to the unit-holders. Our results also showed that funds which charged higher ISC do not necessarily provide higher returns to investors. Furthermore, there are unit trust funds that are having an initial service charge beyond the maximum 10% level required by the Securities Commissions or did not fulfil the independent directors requirement.

Outer-shell transitions in collisions between multiply charged ions and atoms

International Nuclear Information System (INIS)

Bloemen, E.W.P.

1980-01-01

The study of collisions between multiply charged ions and atoms (molecules) is of importance in different areas of research. Usually, the most important process is capture of an electron from the target atom into the projectile ion. In most cases the electron goes to an excited state of the projectile ion. These electron capture processes are studied. The author also studied direct excitation of the target atom and of the projectile ion. (Auth.)

Proceedings of the workshop on opportunities for atomic physics using slow, highly-charged ions

Energy Technology Data Exchange (ETDEWEB)

1987-01-01

The study of atomic physics with highly-charged ions is an area of intense activity at the present time because of a convergence of theoretical interest and advances in experimental techniques. The purpose of the Argonne ''Workshop on Opportunities for Atomic Physics Using Slow, Highly-Charged Ions'' was to bring together atomic, nuclear, and accelerator physicists in order to identify what new facilities would be most useful for the atomic physics community. The program included discussion of existing once-through machines, advanced ion sources, recoil ion techniques, ion traps, and cooler rings. One of the topics of the Workshop was to discuss possible improvement to the ANL Tandem-Linac facility (ATLAS) to enhance the capability for slowing down ions after they are stripped to a high-charge state (the Accel/Decel technique). Another topic was the opportunity for atomic physics provided by the ECR ion source which is being built for the Uranium Upgrade of ATLAS. 18 analytics were prepared for the individual papers in this volume.

High-Fidelity Simulations of Electrically-Charged Atomizing Diesel-Type Jets

Science.gov (United States)

Gaillard, Benoit; Owkes, Mark; van Poppel, Bret

2015-11-01

Combustion of liquid fuels accounts for over a third of the energy usage today. Improving efficiency of combustion systems is critical to meet the energy needs while limiting environmental impacts. Additionally, a shift away from traditional fossil fuels to bio-derived alternatives requires fuel injection systems that can atomize fuels with a wide range of properties. In this work, the potential benefits of electrically-charged atomization is investigated using numerical simulations. Particularly, the electrostatic forces on the hydrodynamic jet are quantified and the impact of the forces is analyzed by comparing simulations of Diesel-type jets at realistic flow conditions. The simulations are performed using a state-of-the-art numerical framework that globally conserves mass, momentum, and the electric charge density even at the gas-liquid interface where discontinuities exist.

Calculation of Ion Charge State Distributions After Inner-Shell Ionization in Xe Atom

International Nuclear Information System (INIS)

Mohammedein, A.M.; Ghoneim, A.A.; Kandil, M.K.; Kadad, I.M.

2009-01-01

The vacancy cascades following initial inner-shell vacancies in single and multi-ionized atoms often lead to highly charged residual ions. The inner-shell vacancy produced by ionization processes may decay by either a radiative or non-radiative transition. In addition to the vacancy filling processes, there is an electron shake off process due to the change of core potential of the atom. In the calculation of vacancy cascades, the radiative (x-ray) and non-radiative (Auger and Coster-Kronig) branching ratios give valuable information on the de-excitation dynamics of an atom with inner-shell vacancy. The production of multi-charged ions yield by the Auger cascades following inner shell ionization of an atom has been studied both experimentally and theoretically. Multi-charged Xe ions following de-excitation of K, L 1 , L 2,3 , M 1 , M 2,3 and M 4,5 subshell vacancies are calculated using Monte-Carlo algorithm to simulate the vacancy cascade development. Fluorescence yield (radiative) and Auger, Coster- Kronig yield (non- radiative) are evaluated. The decay of K hole state through radiative transitions is found to be more probable than non-radiative transitions in the first step of de-excitation. On the other hand, the decay of L, M vacancies through non-radiative transitions are more probable. The K shell ionization in Xe atom mainly yields Xe 7+ , Xe 8+ , Xe 9+ and Xe 1 0 + ions, and the charged X 8+ ions are the highest. The main product from the L 1 shell ionization is found to be Xe 8+ , Xe 9+ ions, while the charged Xe 8+ ions predominate at L 2,3 hole states. The charged Xe 6+ , Xe 7+ and Xe 8+ ions mainly yield from 3s 1/2 and 3p 1/2 , 3/2 ionization, while Xe in 3d 3/2 , 5/2 hole states mainly turns into Xe 4+ and Xe 5+ ions. The present results are found to agree well with the experimental data. (author)

Shorting time of magnetically insulated reflex-ion diodes from the neutral-atom charge-exchange mechanism

International Nuclear Information System (INIS)

Strobel, G.

1981-10-01

In a magnetically insulated diode, collision-free electrons return to the cathode and no electron current is present at the anode. Electron transport to the anode is studied in this paper. Steady-state space-charge-limited flow is assumed initially. Breakdown of ion flow occurs when static neutral atoms at the anode undergo charge exchange, which results in neutral atoms drifting across the diode. These are subsequently ionized by reflexing ions producing electrons trapped in Larmor orbits throughout the diode. These electrons drift to the anode via ionization and inelastic collisions with other neutral atoms. Model calculations compare the effects of foil and mesh cathodes. Steady-state space-charge-limited ion current densities are calculated. The neutral atom density at the cathode is determined as a function of time. The shorting time of the diode is scaled versus the electrode separation d, the diode potential V 0 , the magnetic field, and the initial concentration of static neutron atoms

Status of Charge Exchange Cross Section Measurements for Highly Charged Ions on Atomic Hydrogen

Science.gov (United States)

Draganic, I. N.; Havener, C. C.; Schultz, D. R.; Seely, D. G.; Schultz, P. C.

2011-05-01

Total cross sections of charge exchange (CX) for C5+, N6+, and O7+ ions on ground state atomic hydrogen are measured in an extended collision energy range of 1 - 20,000 eV/u. Absolute CX measurements are performed using an improved merged-beams technique with intense highly charged ion beams extracted from a 14.5 GHz ECR ion source mounted on a high voltage platform. In order to improve the problematic H+ signal collection for these exoergic CX collisions at low relative energies, a new double focusing electrostatic analyzer was installed. Experimental CX data are in good agreement with all previous H-oven relative measurements at higher collision energies. We compare our results with the most recent molecular orbital close-coupling (MOCC) and atomic orbital close-coupling (AOCC) theoretical calculations. Work supported by the NASA Solar & Heliospheric Physics Program NNH07ZDA001N, the Office of Fusion Energy Sciences and the Division of Chemical Sciences, Geosciences, and Biosciences, and the Office of Basic Energy Sciences of the U.S. DoE.

Atomic collisions by neutrons-induced charged particles in water, protein and nucleic acid

International Nuclear Information System (INIS)

Bergman, R.

1976-01-01

The action of slow charged particles is peculiar in that atomic collisions are commonly invlolved. In atomic collisions, which are rare events when fast particles interact with matter, displacement of atoms and chemical bond-breakage is possible. Sufficiently energetic neutrons generate charged recoil particles in matter. Some of these are slow as compared to orbital electrons, but the energy transferred to such slow particles is generally relatively small. Yet, it contributes significantly to the dose absorbed from 0.1-30 keV neutrons. In tissue all recoils induced by neutrons of less than 30 keV are slow, and above 0.1 keV the absorbed dose due to collisiondominates over that due to capture reactions. The aim of the present paper is to identify those intervals of neutron energy in which atomic collision damage is most probable in living matter. The results of calculations presented here indicate that atomic collisions should be most significant for 0.5-3 keV neutrons. (author)

Overview on collision processes of highly charged ions with atoms present status and problems

International Nuclear Information System (INIS)

Janev, R.K.

1983-05-01

This paper provides a brief discussion on the present status of the collision physics of highly charged ions with atoms. The emphasis is on the main achievements in understanding and describing the most important collision processes, and as charge transfer, ionization and Auger-type processes, and even more on those open problems which, due either to their scientific or practical importance, represent challenges to current research in this field. The paper concentrates on general ideas and problems whose development and solutions have advanced or will advance our basic understanding of the collision dynamics of multiply charged ions with atoms

Laser-induced charge exchange in ion-atom collisions

International Nuclear Information System (INIS)

Riera, A.

1986-01-01

The theory of laser-induced charge transfer (LICT) in ion-atom collisions is presented for the range of impact energies in which a quasimolecular description is appropriate. For each relative orientation of the AC field, LICT cross sections can be obtained with trivial modifications of standard programs. Simpler, perturbative expressions for the orientation-averaged cross sections are accurate for I v -1 6 W s cm -3 , and the analytical Landau-Zener perturbative expression often provides good estimates for these cross sections. The practical advantages of the dressed state formalism as an alternative approach are critically examined, and the general characteristics of LICT cross sections in multicharged ion-atom collisions are shown with the help of an example. (Auth.)

Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach

OpenAIRE

Cooper, D. L.; Stancil, P. C.; Turner, A. R.; Wang, J. G.; Clarke, N. J.; Zygelman, B.

2002-01-01

A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He) is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC) approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB) method. Comparison is made among various collision partners, for equicharged systems, where it is illustrated that even for total...

a Movable Charging Unit for Green Mobility

Science.gov (United States)

ElBanhawy, E. Y.; Nassar, K.

2013-05-01

Battery swapping of electric vehicles (EVs) matter appears to be the swiftest and most convenient to users. The existence of swapping stations increases the feasibility of distributed energy storage via the electric grid. However, it is a cost-prohibitive way of charging. Early adaptors' preferences of /perceptions about EV system in general, has its inflectional effects on potential users hence the market penetration level. Yet, the charging matter of electric batteries worries the users and puts more pressure on them with the more rigorous planning-ahead they have to make prior to any trip. This paper presents a distinctive way of charging. It aims at making the overall charging process at ease. From a closer look into the literature, most of EVs' populations depend on domestic charge. Domestic charging gives them more confidence and increases the usability factor of the EV system. Nevertheless, they still need to count on the publically available charging points to reach their destination(s). And when it comes to multifamily residences, it becomes a thorny problem as these apartments do not have a room for charging outlets. Having said the irritating charging time needed to fatten the batteries over the day and the minimal average mileage drove daily, hypothetically, home delivery charging (Movable Charging Unit-MCU) would be a stupendous solution. The paper discusses the integration of shortest path algorithm problem with the information about EV users within a metropolitan area, developing an optimal route for a charging unit. This MCU delivers charging till homes whether by swapping batteries or by fast charging facility. Information about users is to be provided by the service provider of the neighbourhood, which includes charging patterns (timing, power capacity). This problem lies under the shortest path algorithms problem. It provides optimal route of charging that in return shall add more reliability and usability values and alleviate the charging

Charge-exchange-induced formation of hollow atoms in high-intensity laser-produced plasmas

Energy Technology Data Exchange (ETDEWEB)

Rosmej, F.B. [TU-Darmstadt, Institut fuer Kernphysik, Darmstadt (Germany); Faenov, A.Ya.; Pikuz, T.A.; Magunov, A.I.; Skobelev, I.Yu. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo (Russian Federation); Auguste, T.; D' Oliveira, P.; Hulin, S.; Monot, P. [Commissariat a lEnergie Atomique DSM/DRECAM/SPAM, Gif-Sur-Yvette Cedex (France); Andreev, N.E.; Chegotov, M.V.; Veisman, M.E. [High Energy Density Research Centre, Institute of High Temperatures of Russian Academy of Sciences, Moscow (Russian Federation)

1999-03-14

For the first time registration of high-resolution soft x-ray emission and atomic data calculations of hollow-atom dielectronic satellite spectra of highly charged nitrogen have been performed. Double-electron charge-exchange processes from excited states are proposed for the formation of autoionizing levels nln'l' in high-intensity laser-produced plasmas, when field-ionized ions penetrate into the residual gas. Good agreement is found between theory and experiment. Plasma spectroscopy with hollow ions is proposed and a temperature diagnostic for laser-produced plasmas in the long-lasting recombining regime is developed. (author). Letter-to-the-editor.

Grazing incidence collisions of ions and atoms with surfaces: from charge exchange to atomic diffraction; Collisions rasantes d'ions ou d'atomes sur les surfaces: de l'echange de charge a la diffraction atomique

Energy Technology Data Exchange (ETDEWEB)

Rousseau, P

2006-09-15

This thesis reports two studies about the interaction with insulating surfaces of keV ions or atoms under grazing incidence. The first part presents a study of charge exchange processes occurring during the interaction of singly charged ions with the surface of NaCl. In particular, by measuring the scattered charge fraction and the energy loss in coincidence with electron emission, the neutralization mechanism is determined for S{sup +}, C{sup +}, Xe{sup +}, H{sup +}, O{sup +}, Kr{sup +}, N{sup +}, Ar{sup +}, F{sup +}, Ne{sup +} and He{sup +}. These results show the importance of the double electron capture as neutralization process for ions having too much potential energy for resonant capture and not enough for Auger neutralization. We have also studied the ionisation of the projectile and of the surface, and the different Auger-like neutralization processes resulting in electron emission, population of conduction band or excited state. For oxygen scattering, we have measured an higher electron yield in coincidence with scattered negative ion than with scattered atom suggesting the transient formation above the surface of the oxygen doubly negative ion. The second study deals with the fast atom diffraction, a new phenomenon observed for the first time during this work. Due to the large parallel velocity, the surface appears as a corrugated wall where rows interfere. Similarly to the Thermal Atom Scattering the diffraction pattern corresponds to the surface potential and is sensitive to vibrations. We have study the H-NaCl and He-LiF atom-surface potentials in the 20 meV - 1 eV range. This new method offers interesting perspectives for surface characterisation. (author)

Charge exchange cross sections in slow collisions of Si3+ with Hydrogen atom

Science.gov (United States)

Joseph, Dwayne; Quashie, Edwin; Saha, Bidhan

2011-05-01

In recent years both the experimental and theoretical studies of electron transfer in ion-atom collisions have progressed considerably. Accurate determination of the cross sections and an understanding of the dynamics of the electron-capture process by multiply charged ions from atomic hydrogen over a wide range of projectile velocities are important in various field ranging from fusion plasma to astrophysics. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si3+, with neutrals in the cometary gas vapor. The cross sections are evaluated using the (a) full quantum and (b) semi-classical molecular orbital close coupling (MOCC) methods. Adiabatic potentials and wave functions for relavent singlet and triplet states are generated using the MRDCI structure codes. Details will be presented at the conference. In recent years both the experimental and theoretical studies of electron transfer in ion-atom collisions have progressed considerably. Accurate determination of the cross sections and an understanding of the dynamics of the electron-capture process by multiply charged ions from atomic hydrogen over a wide range of projectile velocities are important in various field ranging from fusion plasma to astrophysics. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si3+, with neutrals in the cometary gas vapor. The cross sections are evaluated using the (a) full quantum and (b) semi-classical molecular orbital close coupling (MOCC) methods. Adiabatic potentials and wave functions for relavent singlet and triplet states are generated using the MRDCI structure codes. Details will be presented at the conference. Work supported by NSF CREST project (grant #0630370).

Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

Directory of Open Access Journals (Sweden)

Raiker Witter

2015-01-01

Full Text Available Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT. Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as atomic charges of ab initio calculations. Different methods of population analysis and charge calculation methods and their dependence on the basis set were investigated. A refined parameterization yielded excellent correlation of R=0.9967. The method was implemented in the force field COSMOS-NMR and applied to the histidine-tryptophan-complex of the transmembrane domain of the M2 protein channel of influenza A virus. Our calculations show that moderate changes of side chain torsion angle χ1 and small variations of χ2 of Trp-41 are necessary to switch from the inactivated into the activated state; and a rough two-side jump model of His-37 is supported for proton gating in accordance with a flipping mechanism.

Charge transfer cross-sections of argon ions colliding on argon atoms

International Nuclear Information System (INIS)

Aubert, J.; Bliman, S.; Chan-Tung, N.; Geller, R.; Jacquot, B.; Van Houtte, D.

1980-04-01

A device has been built to measure charge changing cross-sections of Argon ions colliding on argon atoms. It consists of an E.C.R. ion source (Micromafios) that delivers argon ions up to charge + 13. The ion source potential may be varied from 1 up to 10 kVolts. A first magnet is used to charge analyze the extracted beam. For a given separated charge state, the ion beam is passed in a collision cell whose pressure may be varied. The ions undergoing collisions on the target are analyzed by a second magnet and collected. The pressure is varied in the collision cell in order to check that the single collision condition is satisfied. It is shown that the ions do two types of collisions: charge exchange and stripping whose cross-sections are measured. Interpretation of charge exchange is proposed along yet classic theoretical approaches. As to stripping no available theory allows interpretation

Charge transfer rates for xenon Rydberg atoms at metal and semiconductor surfaces

Energy Technology Data Exchange (ETDEWEB)

Dunning, F.B. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States)]. E-mail: fbd@rice.edu; Wethekam, S. [Institut fuer Physik der Humboldt-Universitaet zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Dunham, H.R. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States); Lancaster, J.C. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States)

2007-05-15

Recent progress in the study of charge exchange between xenon Rydberg atoms and surfaces is reviewed. Experiments using Au(1 1 1) surfaces show that under appropriate conditions each incident atom can be detected as an ion. The ionization dynamics, however, are strongly influenced by the perturbations in the energies and structure of the atomic states that occur as the ion collection field is applied and as the atom approaches the surface. These lead to avoided crossings between different atomic levels causing the atom to successively assume the character of a number of different states and lose much of its initial identity. The effects of this mixing are discussed. Efficient surface ionization is also observed at Si(1 0 0) surfaces although the ion signal is influenced by stray fields present at the surface.

Charge transfer between hydrogen(deuterium) ions and atoms in metal vapors

International Nuclear Information System (INIS)

Alvarez T, I.; Cisneros G, C.

1981-01-01

The current state of the experiments on charge transfer between hydrogen (deuterium) ions and atoms in metal vapors are given. Emphasis is given to describing different experimental techniques. The results of calculations if available, are compared with existing experimental data. (author)

State-selective charge transfer cross sections for light ion impact of atomic hydrogen

Energy Technology Data Exchange (ETDEWEB)

Schultz, D. R. [University of North Texas; Stancil, Phillip C. [University of Georgia, Athens; Havener, C. C. [Oak Ridge National Laboratory (ORNL)

2015-01-01

Owing to the utility of diagnosing plasma properties such as impurity concentration and spatial distribution, and plasma temperature and rotation, by detection of photon emission following capture of electrons from atomic hydrogen to excited states of multiply charged ions, new calculations of state-selective charge transfer involving light ions have been carried out using the atomic orbital close-coupling and the classical trajectory Monte Carlo methods. By comparing these with results of other approaches applicable in a lower impact energy regime, and by benchmarking them using key experimental data, knowledge of the cross sections can be made available across the range parameters needed by fusion plasma diagnostics.

ANISOTROPY EFFECTS IN SINGLE-ELECTRON TRANSFER BETWEEN LASER-EXCITED ATOMS AND HIGHLY-CHARGED IONS

NARCIS (Netherlands)

Recent collision experiments are reviewed in which one-electron transfer between laser excited target atoms and (highly charged) keV-ions has been studied. Especially results showing a dependence of the charge exchange on the initial target orbital alignment are discussed. The question to what

Charge transfer to the continuum by heavy ions in atomic hydrogen

International Nuclear Information System (INIS)

Sellin, I.A.

1981-01-01

Design and installation of an atomic hydrogen target for measurements of charge transfer to the continuum by heavy ions are discussed. The design consists of a tungsten gas cell operated at temperatures of 2500 to 2600 0 K. Initial testing is underway

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

Science.gov (United States)

Wallace, Jason A; Shen, Jana K

2012-11-14

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

Charge exchange of hydrogen atoms with multiply charged ions in a hot plasma

International Nuclear Information System (INIS)

Abramov, V.A.; Baryshnikov, F.F.; Lisitsa, V.S.

1980-08-01

The symmetry properties of the hydrogen atom are used to calculate the charge exchange cross-sections sigma of hydrogen with the nuclei of multiply charged ions, allowance being made for the degeneration of final states. If the transitions between these states produced by rotation of the internuclear axis are taken into account, there is a qualitative change in the dependence of sigma on v for low values of v (a gradual decrease in the cross-section instead of the exponential one in the Landau-Zener model) and also a considerable increase in the peak cross-section. The cross-sections are calculated for a wide range of velocities and charge values Z. It is shown that the cross-section may be approximated to within approximately 9 /v).10 -15 cm 2 for Z>=18 (v in cm/s). A detailed comparison with the calculations of various authors is performed. The distribution of final states over orbital angular momenta is found. A calculation is made of variation in the spectral line intensities of the ion O +7 with injection of a neutral hydrogen beam in conditions similar to the experimental conditions on the ORMAK facility. (author)

Charge changing and excitation cross sections for 1-25 KeV hydrogen ions and atoms incident on sodium

International Nuclear Information System (INIS)

Howald, A.M.

1983-01-01

Measurements of charge changing and excitation cross sections for 1-25 keV beams of hydrogen atoms and ions incident on a sodium vapor target are reported. The charge changing cross sections are for reactions in which the incident H ion or atom gains or loses an electron during a collision with a Na atoms to form a hydrogen ion or atom in a different charge state. The six cross sections measured are sigma/sub +0/ and sigma/sub +-/ for incident protons, sigma/sub -0/ and sigma/sub -+/ for incident H - ions, and sigma/sub g-/ and sigma/sub g+/ for incident H(1s) atoms. Measurements are also reported for the negative, neutral, and positve equilibrium fractions for H beams in thick Na targets. The excitation cross sections are for reactions in which the Na target atom is excited to the 3p level by a collision with a H atom or ion. The five cross sections measured are for incident H + , H 2 + , H 3 + , and H - ions, and for H(1s) atoms. These cross sections are measured using a new technique that compares them directly to the known cross section for excitation by electron impact

Charge-state distribution of MeV He ions scattered from the surface atoms

International Nuclear Information System (INIS)

Kimura, Kenji; Ohtsuka, Hisashi; Mannami, Michihiko

1993-01-01

The charge-state distribution of 500-keV He ions scattered from a SnTe (001) surface has been investigated using a new technique of high-resolution high-energy ion scattering spectroscopy. The observed charge-state distribution of ions scattered from the topmost atomic layer coincides with that of ions scattered from the subsurface region and does not depend on the incident charge state but depends on the exit angle. The observed exit-angle dependence is explained by a model which includes the charge-exchange process with the valence electrons in the tail of the electron distribution at the surface. (author)

Database for inelastic collisions of lithium atoms with electrons, protons, and multiply charged ions

NARCIS (Netherlands)

Schweinzer, J; Brandenburg, R; Bray, [No Value; Hoekstra, R; Aumayr, F; Janev, RK; Winter, HP

New experimental and theoretical cross-section data for inelastic collision processes of Li atoms in the ground state and excited states (up to n = 4) with electrons, protons, and multiply charged ions have been reported since the database assembled by Wutte et al. [ATOMIC DATA AND NUCLEAR DATA

Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach

Directory of Open Access Journals (Sweden)

B. Zygelman

2002-03-01

Full Text Available A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB method. Comparison is made among various collision partners, for equicharged systems, where it is illustrated that even for total charge transfer cross sections, scaling-laws do not exist for low-energy collisions (i.e. < 1 keV/amu. While various empirical scaling-laws are well known in the intermediateand high-energy regimes, the multi-electron configurations of the projectile ions results in a rich and varied low-energy dependence, requiring an explicit calculation for each collision-partner pair. Future charge transfer problems to be addressed with the combined SCVB-MOCC approach are briefly discussed.

Atomic physics and synchrotron radiation: The production and accumulation of highly charged ions

International Nuclear Information System (INIS)

Johnson, B.M.; Meron, M.; Agagu, A.; Jones, K.W.

1986-01-01

Synchrotron radiation can be used to produce highly-charged ions, and to study photoexcitation and photoionization for ions of virtually any element in the periodic table. To date, with few exceptions, atomic physics studies have been limited to rare gases and a few metal vapors, and to photoexcitation energies in the VUV region of the electromagnetic spectrum. These limitations can now be overcome using photons produced by high-brightness synchrotron storage rings, such as the x-ray ring at the National Synchrotron Light Source (NSLS) at Brookhaven. Furthermore, calculations indicate that irradiation of an ion trap with an intense energetic photon beam will result in a viable source of highly-charged ions that can be given the name PHOBIS: the PHOton Beam Ion Source. Promising results, which encourage the wider systematic use of synchrotron radiation in atomic physics research, have been obtained in recent experiments on VUV photoemission and the production and storage of multiply-charged ions. 26 refs., 4 figs., 1 tab

Charge breeding investigation in EBIS/T and collision study of ions with cold atoms for HITRAP

Energy Technology Data Exchange (ETDEWEB)

Sokolov, Alexey

2010-01-29

Highly charged ions (HCI) at low velocities or at rest are interesting systems for various atomic physics experiments. For investigations on HCI of heavy stable or radioactive nuclides the HITRAP (Highly charged Ion TRAP) decelerator facility has been set up at GSI to deliver cooled beams of HCI at an energy of 5 keV/q. The HCI are produced in a stripper foil at relativistic energies and are decelerated in several steps at ESR storage ring and HITRAP before they are delivered to experimental setups. One of the experiments is the investigation of multi-electron charge exchange in collisions of heavy HCI with cold atoms using novel MOTRIMS technique. Collision experiments on light ions from an ECR ion source colliding with cold atoms in a MOT have been performed and the results are described. An electron beam ion trap (EBIT) has been tested and optimized for commissioning of the HITRAP physics experiments. The process of charge breeding in the EBIT has been successfully studied with gaseous elements and with an alkaline element injected from an external ion source. (orig.)

Charge breeding investigation in EBIS/T and collision study of ions with cold atoms for HITRAP

International Nuclear Information System (INIS)

Sokolov, Alexey

2010-01-01

Highly charged ions (HCI) at low velocities or at rest are interesting systems for various atomic physics experiments. For investigations on HCI of heavy stable or radioactive nuclides the HITRAP (Highly charged Ion TRAP) decelerator facility has been set up at GSI to deliver cooled beams of HCI at an energy of 5 keV/q. The HCI are produced in a stripper foil at relativistic energies and are decelerated in several steps at ESR storage ring and HITRAP before they are delivered to experimental setups. One of the experiments is the investigation of multi-electron charge exchange in collisions of heavy HCI with cold atoms using novel MOTRIMS technique. Collision experiments on light ions from an ECR ion source colliding with cold atoms in a MOT have been performed and the results are described. An electron beam ion trap (EBIT) has been tested and optimized for commissioning of the HITRAP physics experiments. The process of charge breeding in the EBIT has been successfully studied with gaseous elements and with an alkaline element injected from an external ion source. (orig.)

Electrical control of charged carriers and excitons in atomically thin materials

Science.gov (United States)

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.

Excitation and charge transfer in low-energy hydrogen atom collisions with neutral iron

Science.gov (United States)

Barklem, P. S.

2018-05-01

Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a previously presented method based on an asymptotic two-electron linear combination of atomic orbitals model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multi-channel Landau-Zener model. An extensive calculation including 166 covalent states and 25 ionic states is presented and rate coefficients are calculated for temperatures in the range 1000-20 000 K. The largest rates are found for charge transfer processes to and from two clusters of states around 6.3 and 6.6 eV excitation, corresponding in both cases to active 4d and 5p electrons undergoing transfer. Excitation and de-excitation processes among these two sets of states are also significant. Full Tables and rate coefficient data are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/612/A90

Experimental evidence of state-selective charge transfer in inductively coupled plasma-atomic emission spectrometry

International Nuclear Information System (INIS)

Chan, George C.-Y.; Hieftje, Gary M.

2004-01-01

State-selective charge-transfer behavior was observed for Fe, Cr, Mn and Cu in inductively coupled plasma (ICP)-atomic emission spectrometry. Charge transfer from Ar + to Fe, Cr and Mn is state-selective because of inefficient collisional mixing of the quasiresonant charge-transfer energy levels with nearby levels. This low efficiency is the consequence of differences in electronic configuration of the core electrons. The reason for state-selective charge-transfer behavior to Cu is not clear, although a tentative explanation based on efficiency of intramultiplet and intermultiplet mixing for this special case is offered

Atomic Charges and Chemical Bonding in Y-Ga Compounds

Directory of Open Access Journals (Sweden)

Yuri Grin

2018-02-01

Full Text Available A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium. Analysis of the electron density (DFT calculations employing the quantum theory of atoms in molecules revealed an increase in the atomic volumes of both Y and Ga with the increase in yttrium content. The non-linear increase is caused by the strengthening of covalent Y-Ga interactions with stronger participation of genuine penultimate shell electrons (4d electrons of yttrium in the valence region. Summing the calculated individual atomic volumes for a unit cell allows understanding of the experimental trend. With increasing yttrium content, the polarity of the Y-Ga bonding and, thus its ionicity, rises. The covalency of the atomic interactions in Y-Ga compounds is consistent with their delocalization from two-center to multi-center ones.

Self-consistent coupling of atomic orbitals to a moving charge

International Nuclear Information System (INIS)

Da Costa, H.F.M.; Micha, D.A.

1994-01-01

The authors describe the time evolution of hydrogenic orbitals perturbed by a moving charge. Starting with the equation for an atom interacting with a charge, the authors use an eikonal representation of the total wave-function, followed by an eikonal approximation, to derive coupled differential equations for the temporal change of the orbitals and the charge's trajectory. The orbitals are represented by functions with complex exponents changing with time, describing electronic density and flux changes. For each orbital, they solve a set of six coupled differential equations; two of them are derived with a time-dependent variational procedure for the real and imaginary parts of the exponents, and the other four are the Hamilton equations of the positions and momenta of the moving charge. The molecular potentials are derived from the exact expressions for the electronic energies. Results of calculations for 1s and 2s orbitals show large variation of the real exponent parts over time, with respect to asymptotic values, and that imaginary parts remain small

Correlated charge-changing uion-atom collisions. Final Technical Report

International Nuclear Information System (INIS)

John Tanis

2005-01-01

This document comprises the final technical report for atomic collisions research supported by DOE grant No. DE-FG02-87ER13778 from September 1, 2001 through August 31, 2004. The research involved the experimental investigation of excitation and charge-changing processes occurring in ion-atom and ion-molecule collisions. Major emphases of the study were: (1) interference effects resulting from coherent electron emission in H2, (2) production of doubly vacant K-shell (hollow ion) states due to electron correlation, and (3) formation of long-lived metastable states in electron transfer processes. During the period of the grant, this research resulted in 23 publications, 12 invited presentations, and 39 contributed presentations at national and international meetings and other institutions. Brief summaries of the completed research are presented below

Determination of net atomic charges in anthraquinone by means of 5-h X-ray diffraction experiment

Czech Academy of Sciences Publication Activity Database

Šlouf, Miroslav

2002-01-01

Roč. 611, 1-3 (2002), s. 139-146 ISSN 0022-2860 R&D Projects: GA ČR GA203/99/M037 Institutional research plan: CEZ:AV0Z4050913 Keywords : net charges * net atomic charges * charge density analysis Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.122, year: 2002

Propensity rules for orientation in singly-charged ion-atom collisions

International Nuclear Information System (INIS)

Nielsen, S.E.; Dubois, A.; Hansen, J.P.

1990-01-01

Orientation effects for electron capture and excitation in singly-charged ion-atom collisions are analysed using the atomic basis impact parameter method with full inclusion of electron translational factors. We find that the orientation preferences previously predicted for excitation in terms of propensity rules may still be observed when capture is present in ion-atom collisions. Furthermore, in spite of intricate behaviour of the direct capture couplings during the collision, we draw some parallel conclusions for the orientation of the capture states. We illustrate these perturbative predictions by close-coupling calculations for H + -Na(3s) collisions where clear propensity for orientation of the H(2p) capture state is demonstrated in impact parameter and velocity dependences. Finally we predict pronounced orientation effects for H(2s) and H(2p) capture in collisions of H + with initially oriented Na(3p) states. (author)

Switched capacitor charge pump used for low-distortion imaging in atomic force microscope.

Science.gov (United States)

Zhang, Jie; Zhang, Lian Sheng; Feng, Zhi Hua

2015-01-01

The switched capacitor charge pump (SCCP) is an effective method of linearizing charges on piezoelectric actuators and therefore constitute a significant approach to nano-positioning. In this work, it was for the first time implemented in an atomic force microscope for low-distortion imaging. Experimental results showed that the image quality was improved evidently under the SCCP drive compared with that under traditional linear voltage drive. © Wiley Periodicals, Inc.

Effect of charging on silicene with alkali metal atom adsorption

Science.gov (United States)

Li, Manman; Li, Zhongyao; Gong, Shi-Jing

2018-02-01

Based on first-principles calculations, we studied the effects of charging on the structure, binding energy and electronic properties of silicene with alkali metal (AM) atom (Li, Na or K) adsorption. In AMSi2, electron doping enlarges the lattice constant of silicene, while the influence of hole doping is non-monotonic. In AMSi8, the lattice constant increases/decreases almost linearly with the increase in electron/hole doping. In addition, the AM-Si vertical distance can be greatly enlarged by excessive hole doping in both AMSi2 and AMSi8 systems. When the hole doping is as large as  +e per unit cell, both AMSi2 and AMSi8 can be transformed from metal to semiconductor. However, the binding energy would be negative in the AM+ Si2 semiconductor. It suggests AM+ Si2 is unstable in this case. In addition, the electron doping and the AM-Si vertical distance would greatly influence the band gap of silicene in LiSi8 and NaSi8, while the band gap in KSi8 is relatively stable. Therefore, KSi8 may be a more practicable material in nanotechnology.

Ti–Al–O nanocrystal charge trapping memory cells fabricated by atomic layer deposition

International Nuclear Information System (INIS)

Cao, Zheng-Yi; Li, Ai-Dong; Li, Xin; Cao, Yan-Qiang; Wu, Di

2014-01-01

Charge trapping memory cells using Ti–Al–O (TAO) film as charge trapping layer and amorphous Al 2 O 3 as the tunneling and blocking layers were fabricated on Si substrates by atomic layer deposition method. As-deposited TAO films were annealed at 700 °C, 800 °C and 900 °C for 3 min in N 2 with a rapid thermal annealing process to form nanocrystals. High-resolution transmission electron microscopy and X-ray photoelectron spectroscopy were used to characterize the microstructure and band diagram of the heterostructures. The electrical characteristics and charge storage properties of the Al 2 O 3 /TAO/Al 2 O 3 /Si stack structures were also evaluated. Compared to 700 °C and 900 °C samples, the memory cells annealed at 800 °C exhibit better memory performance with larger memory window of 4.8 V at ± 6 V sweeping, higher program/erase speed and excellent endurance. - Highlights: • The charge trapping memory cells were fabricated by atomic layer deposition method. • The anneal temperature plays a key role in forming nanocrystals. • The memory cells annealed at 800 °C exhibit better memory performance. • The band alignment is beneficial to enhance the retention characteristics

Atomic and plasma-material interaction data for fusion. V.4

International Nuclear Information System (INIS)

1993-01-01

The International Atomic Energy Agency, through its Atomic and Molecular Data Unit, coordinates a wide spectrum of programmes for the compilation, evaluation, and generation of atomic, molecular, and plasma-wall interaction data for fusion research. The present volume is exclusively devoted to cross sections for collisions of hydrogen atoms with electron, protons and multiply charged ions

HIAF: New opportunities for atomic physics with highly charged heavy ions

Science.gov (United States)

Ma, X.; Wen, W. Q.; Zhang, S. F.; Yu, D. Y.; Cheng, R.; Yang, J.; Huang, Z. K.; Wang, H. B.; Zhu, X. L.; Cai, X.; Zhao, Y. T.; Mao, L. J.; Yang, J. C.; Zhou, X. H.; Xu, H. S.; Yuan, Y. J.; Xia, J. W.; Zhao, H. W.; Xiao, G. Q.; Zhan, W. L.

2017-10-01

A new project, High Intensity heavy ion Accelerator Facility (HIAF), is currently being under design and construction in China. HIAF will provide beams of stable and unstable heavy ions with high energies, high intensities and high quality. An overview of new opportunities for atomic physics using highly charged ions and radioactive heavy ions at HIAF is given.

Electron-capture cross sections for low-energy highly charged neon and argon ions from molecular and atomic hydrogen

International Nuclear Information System (INIS)

Can, C.; Gray, T.J.; Varghese, S.L.; Hall, J.M.; Tunnell, L.N.

1985-01-01

Electron-capture cross sections for low-velocity (10 6 --10 7 cm/s) highly charged Ne/sup q/+ (2< or =q< or =7) and Ar/sup q/+ (2< or =q< or =10)= projectiles incident on molecular- and atomic-hydrogen targets have been measured. A recoil-ion source that used the collisions of fast heavy ions (1 MeV/amu) with target gas atoms was utilized to produce slow highly charged ions. Atomic hydrogen was produced by dissociating hydrogen molecules in a high-temperature oven. Measurements and analysis of the data for molecular- and atomic-hydrogen targets are discussed in detail. The measured absolute cross sections are compared with published data and predictions of theoretical models

Electron and X-ray emission in collisions of multiply charged ions and atoms

International Nuclear Information System (INIS)

Woerlee, P.H.

1979-01-01

The author presents experimental results of electron and X-ray emission following slow collisions of multiply charged ions and atoms. The aim of the investigation was to study the mechanisms which are responsible for the emission. (G.T.H.)

Correlated charge changing ion-atom collisions: Progress report for the period March 15, 1988--March 14, 1989

International Nuclear Information System (INIS)

Bernstein, E.M.; Tanis, J.A.

1989-04-01

This report summarizes the progress and accomplishments in accelerator atomic physics research supported by DOE grant FG02-87ER13778 from March 15, 1988 through atomic interactions in collisions of highly charged projectiles with neutral targets. Processes involving excitation, ionization, and charge transfer are investigated using coincidence techniques to isolate and identify specific interaction mechanisms. New measurements were conducted using accelerators at the Lawrence Berkeley Laboratory, Argonne National Laboratory, and Western Michigan University. The principal new results are summarized

Glove box adaptation, installation and commissioning of an assembled modular type atomic absorption unit with GF atomizer

International Nuclear Information System (INIS)

Gupta, Santosh Kumar; Thulasidas, S.K.; Goyal, Neelam; Godbole, S.V.

2013-09-01

The report describes glove box adaptation of an in-house developed AAS unit with GF as atomization source for determination of trace metallic elements in Pu bearing samples. In order to replace the old Varian Techtron GF-AAS which was utilized for analysis of Pu bearing samples for the last thirty seven years, and as of late was giving too many practical problems, a new GF-AAS was designed and reassembled. The original compact flame AAS unit available with M/s. Thermo Fisher India Pvt. Ltd, Nashik, was converted into separated modular unit viz. Hollow Cathode Lamp unit, Atomizer unit and Monochromator - Detector - Readout unit. In addition, these modular units were modified with respect to their dimensions so as to enable their use with existing glove box facility developed earlier in 1980 for glove box incorporation. These units were separated from each other at their factory site so as to enable us to incorporate atomizer unit alone in the glove box. Glove box adapted GF-AAS is essential for Radiochemistry Division to provide analytical services to Chemical Quality Control of Pu bearing nuclear and related materials and also as an analytical support to the R and D activities of the Radiochemistry Division, BARC. (author)

The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids

Energy Technology Data Exchange (ETDEWEB)

Zolghadr, Amin Reza, E-mail: arzolghadr@shirazu.ac.ir [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Ghatee, Mohammad Hadi [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Moosavi, Fatemeh [Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779 (Iran, Islamic Republic of)

2016-08-22

Partial atomic charges using various quantum mechanical calculations for [C{sub n}mim]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 BF{sub 4}, PF{sub 6}, 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.

Intra- and inter-layer charge redistribution in biased bilayer graphene

Directory of Open Access Journals (Sweden)

Rui-Ning Wang

2016-03-01

Full Text Available We investigate the spatial redistribution of the electron density in bilayer graphene in the presence of an interlayer bias within density functional theory. It is found that the interlayer charge redistribution is inhomogeneous between the upper and bottom layers and the transferred charge from the upper layer to the bottom layer linearly increases with the external voltage which further makes the gap at K point linearly increase. However, the band gap will saturate to 0.29 eV in the strong-field regime, but it displays a linear field dependence at the weak-field limit. Due to the AB-stacked way, two carbon atoms per unit cell in the same layer are different and there is also a charge transfer between them, making the widths of π valence bands reduced. In the bottom layer, the charge transfers from the direct atoms which directly face another carbon atom to the indirect atoms facing the center of the hexagon on the opposite layer, while the charge transfers from the indirect atoms to the direct atoms in the upper layer. Furthermore, there is a diploe between the upper and bottom layers which results in the reduction of the interlayer hopping interaction.

Resonant charging and stopping power of slow channelling atoms in a crystalline metal

International Nuclear Information System (INIS)

Mason, D R; Race, C P; Foo, M H F; Horsfield, A P; Foulkes, W M C; Sutton, A P

2012-01-01

Fast moving ions travel great distances along channels between low-index crystallographic planes, slowing through collisions with electrons, until finally they hit a host atom initiating a cascade of atomic displacements. Statistical penetration ranges of incident particles are reliably used in ion-implantation technologies, but a full, necessarily quantum-mechanical, description of the stopping of slow, heavy ions is challenging and the results of experimental investigations are not fully understood. Using a self-consistent model of the electronic structure of a metal, and explicit treatment of atomic structure, we find by direct simulation a resonant accumulation of charge on a channelling ion analogous to the Okorokov effect but originating in electronic excitation between delocalized and localized valence states on the channelling ion and its transient host neighbours, stimulated by the time-periodic potential experienced by the channelling ion. The charge resonance reduces the electronic stopping power on the channelling ion. These are surprising and interesting new chemical aspects of channelling, which cannot be predicted within the standard framework of ions travelling through homogeneous electron gases or by considering either ion or target in isolation. (paper)

Electrical charging characteristics of the hetero layer film for reducing water-borne paint contamination in electrostatic rotary atomizers

Energy Technology Data Exchange (ETDEWEB)

Yamada, Y.; Imanishi, T.; Yoshida, O.; Mizuno, A. [ABB Japan, Tokyo (Japan)

2010-07-01

The electrostatic rotary atomizer is the most efficient of all liquid spray painting methods. Its use minimizes the waste of paint and reduces emissions of volatile organic compounds (VOCs). Water-borne painting processes which use water-soluble paint also reduce VOC emissions, but the atomizer body is easily contaminated by the paint mists. The Institute of Electrical and Electronics Engineers (IEEE) considered the causes of water-borne paint contamination and presented the experimental results of a contamination proof system in which the atomizer is surrounded by the repelling film that is charged and repels the incoming paint droplets. Among the key factors for repelling film were electrical properties, such as low capacitance and high insulation to keep high surface potential. Charging uniformity was found to be among the most important characteristic to avoid contamination. The pulse electro-acoustic (PEA) method was used to check these features using space charge measurements inside the repelling film. It was concluded that hetero layer films have more uniform charging characteristics than single layer films.

Atomic physics

International Nuclear Information System (INIS)

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

1984-01-01

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

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.

Science.gov (United States)

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

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

Science.gov (United States)

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)

Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

Energy Technology Data Exchange (ETDEWEB)

Madjet, Mohamed E., E-mail: mmadjet@qf.org.qa; El-Mellouhi, Fedwa; Carignano, Marcelo A.; Berdiyorov, Golibjon R. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P. O. Box 5825, Doha (Qatar)

2016-04-28

We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges with a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.

The character of resonant charge exchange involving highly excited atoms

International Nuclear Information System (INIS)

Kosarim, A. V.; Smirnov, B. M.; Capitelli, M.; Laricchiuta, A.

2012-01-01

We study the process of resonant charge exchange involving excited helium atoms with the principal quantum number n = 5 colliding with the helium ion in the ground state in the collision energy range from thermal up to 10 eV. This information may be important for the analysis of planet atmospheres containing helium, in particular, for Jupiter’s atmosphere, but our basic interest is the transition from the quantum to classical description of this process, where, due to large cross sections, evaluations of the cross sections are possible. For the chosen process, quantum theory allows determining the cross section as a result of a tunnel electron transition, while classical theory accounts for over-barrier electron transitions. The classical theory additionally requires effective transitions between states with close energies. The analysis of these transitions for helium with n = 5 shows that electron momenta and their projections are mixed for a part of the states, while for other states, the mixing is absent. A simple criterion to separate such states is given. In addition, the main contribution to the cross section of resonant charge exchange follows from tunnel electron transitions. As a result, the quantum theory is better for calculating the cross sections of resonant charge exchange than the classical one and also allows finding the partial cross sections of resonant charge exchange, while the classical approach gives the cross section of resonant charge exchange in a simple manner with the accuracy of 20%.

Computation of Ion Charge State Distributions After Inner-shell Ionization in Ne, Ar and Kr Atoms Using Monte Carlo Simulation

International Nuclear Information System (INIS)

Ahmed Ghoneim, Adel Aly; Ghoneim, Adel A.; Al-Zanki, Jasem M.; El-Essawy, Ashraf H.

2009-01-01

Atomic reorganization starts by filling the initially inner-shell vacancy by a radiative transition (x-ray) or by a non-radiative transition (Auger and Coster-Kronig processes). New vacancies created during this atomic reorganization may in turn be filled by further radiative and non-radiative transitions until all vacancies reach the outermost occupied shells. The production of inner-shell vacancy in an atom and the de-excitation decays through radiative and non-radiative transitions may result in a change of the atomic potential; this change leads to the emission of an additional electron in the continuum (electron shake-off processes). In the present work, the ion charge state distributions (CSD) and mean atomic charge ions produced from inner shell vacancy de-excitation decay are calculated for neutral Ne , Ar and Kr atoms. The calculations are carried out using Monte Carlo (MC) technique to simulate the cascade development after primary vacancy production. The radiative and non-radiative transitions for each vacancy are calculated in the simulation. In addition, the change of transition energies and transition rates due to multi vacancies produced in the atomic configurations through the cascade development are considered in the present work. It is found that considering the electron shake off process and closing of non-allowed non-radiative channels improves the results of both charge state distributions (CSD) and average charge state. To check the validity of the present calculations, the results obtained are compared with available theoretical and experimental data. The present results are found to agree well with the available theoretical and experimental values. (author)

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy.

Science.gov (United States)

Kumar, N; Andersson, M P; van den Ende, D; Mugele, F; Siretanu, I

2017-12-19

High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl 2 concentration. Using DLVO theory with charge regulation, we determine from the measured force-distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl 2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl 2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca 2+ ion adsorption, while Cl - adsorption at higher CaCl 2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca 2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl - ions will co-adsorb, thereby changing the observed ordered surface structure.

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

Science.gov (United States)

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.

Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

Science.gov (United States)

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2014-10-16

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of

Excitation and charge transfer in low-energy hydrogen atom collisions with neutral oxygen

Science.gov (United States)

Barklem, P. S.

2018-02-01

Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been studied theoretically using a previously presented method based on an asymptotic two-electron linear combination of atomic orbitals (LCAO) model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multichannel Landau-Zener model. The method has been extended to include configurations involving excited states of hydrogen using an estimate for the two-electron transition coupling, but this extension was found to not lead to any remarkably high rates. Rate coefficients are calculated for temperatures in the range 1000-20 000 K, and charge transfer and (de)excitation processes involving the first excited S-states, 4s.5So and 4s.3So, are found to have the highest rates. Data are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/vizbin/qcat?J/A+A/610/A57. The data are also available at http://https://github.com/barklem/public-data

Quasi-four-body treatment of charge transfer in the collision of protons with atomic helium: I. Thomas related mechanisms

Science.gov (United States)

Safarzade, Zohre; Fathi, Reza; Shojaei Akbarabadi, Farideh; Bolorizadeh, Mohammad A.

2018-04-01

The scattering of a completely bare ion by atoms larger than hydrogen is at least a four-body interaction, and the charge transfer channel involves a two-step process. Amongst the two-step interactions of the high-velocity single charge transfer in an anion-atom collision, there is one whose amplitude demonstrates a peak in the angular distribution of the cross sections. This peak, the so-called Thomas peak, was predicted by Thomas in a two-step interaction, classically, which could also be described through three-body quantum mechanical models. This work discusses a four-body quantum treatment of the charge transfer in ion-atom collisions, where two-step interactions illustrating a Thomas peak are emphasized. In addition, the Pauli exclusion principle is taken into account for the initial and final states as well as the operators. It will be demonstrated that there is a momentum condition for each two-step interaction to occur in a single charge transfer channel, where new classical interactions lead to the Thomas mechanism.

Study of the multiple ionization in the ion-atom collisions with highly charged sulfur as well as with neutral and lowly charged fluorine projectiles

International Nuclear Information System (INIS)

Konrad, J.

1986-01-01

With the collisional systems 115 MeV S +Q (Q=+13, +15, +16) on He, Ne, Ar, and Kr as well as 4 MeV F +Q (Q=-1, 0, +1) on Ne the multiple ionization in the ion-atom collision was studied. With the collisional system 4 MeV F +Q on Ne the multiple ionization of target and projectile was studied by coincidence measurement between the recoil ions and projectiles with the charge state Q' after the collision (Q'=-1 to +3). In the pure ionization (no change of the projectile charge) the measured ionization cross sections for the single positive and negative charged projectile are equally large, those of the neutral F projectiles are lower. The comparison with the point particles protons and electrons resulted that the ionization cross sections of the F projectiles are larger and more strongly higher charged recoil ions are produced. The measured ionization cross sections of the F projectile are larger than those of the Ne target atom which is to be reduced to the lower ionization energies of the F projectile. With the highly charged S projectiles the multiple ionization with capture into the projectile was studied. By the measurement of triple coincidcences between recoil ions, projectiles, and SKX-radiation the cases with and without capture into the K shell can be discriminated. The charge distribution with is shifted against that without capture into the K shell to higher charges. This shift is to be reduced to the decay of autoionization states which arise by the capture into the K shell. (orig./HSI) [de

Study of proton polarization in charge exchange process on optically oriented sodium atoms

International Nuclear Information System (INIS)

Zelenskij, A.N.; Kokhanovskij, S.A.

1984-01-01

Using high-power adjustable dye lasers for electron spin orientation in a charge-exchange target enables to significantly increase the proton polarization efficiency. A device is described that permits to avoid growth of the polarized proton beam emittance in a charge-exchange process in a strong magnetic field. The devise main feature is the use of an intensive source of neutral hydrogen atoms and the presence of a helium additional charge-exchange target which actualy is a proton ''source''. The helium charge-exchange cell is placed in the same magnetic field of a solenoid where a cell with oriented sodium is placed, a polarized electron being captured by a proton in the latter cell. In this case the beam at the solenoid inlet and outlet is in a neutral state; emittance growth related to the effect of end magnetic fields is not observed. The device after all prouduces polarized protons, their polarization degree is measured and the effect of various factors on polarization degree is studied. The description of the laser source and laser system is given. Measurement results have shown the beam intensity of neutral 7 keV atoms which passed through a polarizer to be 2 mA. The proton current doesn't depend. On the beeld fin the region of chrge exchange for the 8 kGs magnetic field. The degree of sodium polarization was 80% and polarized proton current approximately 70 μA at a temperature of the polarized sodium cell corresponding to the density of sodium vapar approximately 3x10 13 at/cm 2

Coordinated Research Projects of the IAEA Atomic and Molecular Data Unit

Science.gov (United States)

Braams, B. J.; Chung, H.-K.

2011-05-01

The IAEA Atomic and Molecular Data Unit is dedicated to the provision of databases for atomic, molecular and plasma-material interaction (AM/PMI) data that are relevant for nuclear fusion research. IAEA Coordinated Research Projects (CRPs) are the principal mechanism by which the Unit encourages data evaluation and the production of new data. Ongoing and planned CRPs on AM/PMI data are briefly described here.

Coordinated Research Projects of the IAEA Atomic and Molecular Data Unit

International Nuclear Information System (INIS)

Braams, B. J.; Chung, H.-K.

2011-01-01

The IAEA Atomic and Molecular Data Unit is dedicated to the provision of databases for atomic, molecular and plasma-material interaction (AM/PMI) data that are relevant for nuclear fusion research. IAEA Coordinated Research Projects (CRPs) are the principal mechanism by which the Unit encourages data evaluation and the production of new data. Ongoing and planned CRPs on AM/PMI data are briefly described here.

Engine Tune-up Service. Unit 2: Charging System. Posttests. Automotive Mechanics Curriculum.

Science.gov (United States)

Richardson, Roger L.; Bacon, E. Miles

This book of posttests is designed to accompany the Engine Tune-Up Service Student Guide for Unit 2, Charging System, available separately as CE 031 208. Focus of the posttest is on the testing of the charging system. One multiple choice posttest is provided, that covers the three performance objectives contained in the unit. (No answer key is…

Interaction of slow and highly charged ions with surfaces: formation of hollow atoms

Energy Technology Data Exchange (ETDEWEB)

Stolterfoht, N; Grether, M; Spieler, A; Niemann, D [Hahn-Meitner Institut, Berlin (Germany). Bereich Festkoerperphysik; Arnau, A

1997-03-01

The method of Auger spectroscopy was used to study the interaction of highly charged ions with Al and C surfaces. The formation of hollow Ne atoms in the first surface layers was evaluated by means of a Density Functional theory including non-linear screening effects. The time-dependent filling of the hollow atom was determined from a cascade model yielding information about the structure of the K-Auger spectra. Variation of total intensities of the L- and K-Auger peaks were interpreted by the cascade model in terms of attenuation effects on the electrons in the solid. (author)

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

Science.gov (United States)

Lara, A; Riquelme, M; Vöhringer-Martinez, E

2018-05-11

Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model

Ion-atom charge-transfer system for a heavy-ion-beam pumped laser

International Nuclear Information System (INIS)

Ulrich, A.; Gernhaeuser, R.; Kroetz, W.; Wieser, J.; Murnick, D.E.

1994-01-01

An Ar target to which Cs vapor could be added, excited by a pulsed beam of 100-MeV 32 S ions, was studied as a prototype ion-atom charge-transfer system for pumping short-wavelength lasers. Low-velocity Ar 2+ ions were efficiently produced; a huge increase in the intensity of the Ar II 4d-4p spectral lines was observed when Cs vapor was added to the argon. This observation is explained by a selective charge transfer of the Cs 6s electron into the upper levels of the observed transitions. A rate constant of (1.4±0.2)x10 -9 cm 3 /s for the transfer process was determined

Charge exchange in low-energy Li/sup 3 +/-H collisions

Energy Technology Data Exchange (ETDEWEB)

Casaubon, J I [Instituto de Astronomia y Fisica del Espacio, Buenos Aires (Argentina); Piacentini, R D [Rosario Univ. Nacional (Argentina). Dept. de Fisica; Observatorio Astronomico Municipal, Rosario (Argentina)); Salin, A [Bordeaux-1 Univ., 33 - Talence (France)

1981-04-28

The charge exchange between a completely stripped lithium ion and a hydrogen atom is studied in the framework of the impact parameter molecular approximation for relative velocities lower than one atomic unit. The total cross section shows a strong increase as a function of the energy. The results are compared with theoretical and experimental data of other authors.

Charging induced emission of neutral atoms from NaCl nanocube corners

International Nuclear Information System (INIS)

Ceresoli, Davide; Zykova-Timan, Tatyana; Tosatti, Erio

2008-01-01

Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the amount of energy required for emission is smaller for atoms located in less favorable positions, such as surface steps and kinks. For a corner ion in an alkali halide cube the binding is the weakest, so it should be easier to remove that atom, once it is neutralized. We carried out first principles density functional calculations and simulations of neutral and charged NaCl nanocubes, to establish the energetics of extraction of neutralized corner ions. Following hole donation (electron removal) we find that detachment of neutral Cl corner atoms will require a limited energy of about 0.8 eV. Conversely, following the donation of an excess electron to the cube, a neutral Na atom is extractable from the corner at the lower cost of about 0.6 eV. Since the cube electron affinity level (close to that a NaCl(100) surface state, which we also determine) is estimated to lie about 1.8 eV below vacuum, the overall energy balance upon donation to the nanocube of a zero-energy electron from vacuum will be exothermic. The atomic and electronic structure of the NaCl(100) surface, and of the nanocube Na and Cl corner vacancies are obtained and analyzed as a byproduct

Charge asymmetry in alignment of atoms excited by protons and antiprotons

International Nuclear Information System (INIS)

Balashov, V.V.; Sokolik, A.A.; Stysin, A.V.

2007-01-01

The multichannel diffraction approximation is used to consider excitation of lithium atom by proton and antiproton impact. Calculations are performed for the energy range 100 keV - 1 MeV of incoming proton and anti-proton which should be reliable enough due to the general requirements of the multichannel diffraction approximation. The sign-of-charge effect in the alignment of produced 1s 2 3d excited state and in the linear polarization of the subsequent spontaneous 1s 2 3d → 1s 2 2p radiation is expected to be considerable. The clear sign-of-charge effect in the polarization occurs for projectile energies below 1 MeV and become stronger when going to lower energies and the difference between the proton case and the anti-proton one looks considerable enough for experimental observation

Committee on Atomic, Molecular, and Optical Sciences (CAMOS)

International Nuclear Information System (INIS)

1992-01-01

The Committee on Atomic, Molecular and Optical Sciences (CAMOS) of the National Research Council (NRC) is charged with monitoring the health of the field of atomic, molecular, and optical (AMO) science in the United States. Accordingly, the Committee identifies and examines both broad and specific issues affecting the field. Regular meetings, teleconferences, briefings from agencies and the scientific community, the formation of study panels to prepare reports, and special symposia are among the mechanisms used by the CAMOS to meet its charge. This progress report presents a review of CAMOS activities from February 1, 1992 to January 31, 1993. This report also includes the status of activities associated with the CAMOS study on the field that is being conducted by the Panel on the Future of Atomic, Molecular, and Optical Sciences (FAMOS)

Atomic origin of the scanning tunneling microscopy images of charge-density-waves on 1T-TaSe{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Stoltz, D. [Kamerlingh Onnes Laboratory, Leiden University, P.O. Box 9504, 2300 RA Leiden (Netherlands)], E-mail: stoltz@physics.leidenuniv.nl; Bielmann, M.; Schlapbach, L. [Swiss Federal Lab for Materials Science and Technology (EMPA), CH-8600 Duebendorf (Switzerland); Bovet, M. [Institut de Physique, Universite de Neuchatel, CH-2000 Neuchatel (Switzerland); Berger, H. [Institut de Physique Appliquee, EPF, 1015 Lausanne (Switzerland); Goethelid, M. [Materialfysik, MAP, KTH-Electrum, SE-16440 Kista (Sweden); Stoltz, S.E. [MAX-Lab, Lund University, SE-22100 Lund (Sweden); Starnberg, H.I. [Department of Physics, Goeteborg University and Chalmers University of Technology, SE-412 96 Goeteborg (Sweden)

2008-07-01

We show atomically resolved scanning tunneling microscopy (STM) images of charge density waves (CDWs) at room temperature together with angle-resolved photoelectron band-mapping of 1T-TaSe{sub 2}. By comparing the results of these two techniques, we demonstrate the atomic structure of the CDW-features observed by the STM and atomic origin of the reconstructed band-structure in this material.

Correlated double electron capture in slow, highly charged ion-atom collisions

International Nuclear Information System (INIS)

Stolterfoht, N.; Havener, C.C.; Phaneuf, R.A.; Swenson, J.K.; Shafroth, S.M.; Meyer, F.W.

1986-01-01

Recent measurements of autoionization electrons produced in slow, highly charged ion-atom collisions are reviewed. Mechanisms for double electron capture into equivalent and nonequivalent configurations are analyzed by comparing the probabilities for the creation of L 1 L 23 X Coster Kronig electrons and L-Auger electrons. It is shown that the production of the Coster-Kronig electrons is due to electron correlation effects whose analysis leads beyond the independent-particle model. The importance of correlation effects on different capture mechanisms is discussed. 28 refs., 6 figs

Transition from the constant ion mobility regime to the ion-atom charge-exchange regime for bounded collisional plasmas

International Nuclear Information System (INIS)

Poggie, Jonathan; Sternberg, Natalia

2005-01-01

A numerical and analytical study of a planar, collisional, direct-current, plasma-wall problem is presented. The fluid model for the problem is first validated by comparing numerical solutions with experimental data for low-pressure (∼0.1 Pa) electrode sheaths with wall potentials on the order of -100 V. For electric potential, ion number density, and ion velocity, good agreement was found between theory and experiment from within the sheath out to the bulk plasma. The frictional drag resulting from ion-neutral collisions is described by a model incorporating both linear and quadratic velocity terms. In order to study the transition from the constant ion mobility regime (linear friction) to the ion-atom charge-exchange collision regime (quadratic friction), the theoretical model was examined numerically for a range of ion temperatures and ion-neutral collision rates. It was found that the solution profiles in the quasineutral plasma depend on the ion temperature. For low ion temperatures they are governed mainly by the ion-atom charge-exchange regime, whereas for high temperatures they are governed by the constant ion mobility regime. Quasineutral plasma models corresponding to these two limiting cases were solved analytically. In particular, an analytical plasma solution is given for the ion-atom charge exchange regime that includes the effects of ion inertia. In contrast to the quasineutral plasma, the sheath is always governed for low to moderate collision rates by the ion-atom charge-exchange regime, independent of the ion temperature. Varying the collision rate, it was shown that when the wall potential is sufficiently high, the sheath cannot be considered collisionless, even if the collision rate is quite small

Engine Tune-up Service. Unit 2: Charging System. Student Guide. Automotive Mechanics Curriculum.

Science.gov (United States)

Richardson, Roger L.; Bacon, E. Miles

This student guide is for Unit 2, Charging System, in the Engine Tune-Up Service portion of the Automotive Mechanics Curriculum. It deals with how to test the charging system. A companion review exercise book and posttests are available separately as CE 031 209-210. An introduction tells how this unit fits into the total tune-up service, defines…

Atomic collisions related to atomic laser isotope separation

International Nuclear Information System (INIS)

Shibata, Takemasa

1995-01-01

Atomic collisions are important in various places in atomic vapor laser isotope separation (AVLIS). At a vaporization zone, many atomic collisions due to high density have influence on the atomic beam characteristics such as velocity distribution and metastable states' populations at a separation zone. In the separation zone, a symmetric charge transfer between the produced ions and the neutral atoms may degrade selectivity. We have measured atomic excitation temperatures of atomic beams and symmetric charge transfer cross sections for gadolinium and neodymium. Gadolinium and neodymium are both lanthanides. Nevertheless, results for gadolinium and neodymium are very different. The gadolinium atom has one 5d electron and neodymium atom has no 5d electron. It is considered that the differences are due to existence of 5d electron. (author)

Charge-state distribution in close collisions of 3 MeV C2+ ions with Ag and Au atoms

NARCIS (Netherlands)

Boerma, D.O; Arnoldbik, W.M.; Kabachnik, N.M.; Khodyrev, V.A.

The charge-state distributions of 3 MeV carbon ions scattered over angles of 40 degrees and 60 degrees from sub-monolayers of Ag and Au atoms evaporated on a substrate and from thick layers of Ag and Au have been measured. A close similarity of the charge distributions in all cases is interpreted as

Battery Charge Affects the Stability of Light Intensity from Light-emitting Diode Light-curing Units.

Science.gov (United States)

Tongtaksin, A; Leevailoj, C

This study investigated the influence of battery charge levels on the stability of light-emitting diode (LED) curing-light intensity by measuring the intensity from fully charged through fully discharged batteries. The microhardness of resin composites polymerized by the light-curing units at various battery charge levels was measured. The light intensities of seven fully charged battery LED light-curing units-1) LY-A180, 2) Bluephase, 3) Woodpecker, 4) Demi Plus, 5) Saab II, 6) Elipar S10, and 7) MiniLED-were measured with a radiometer (Kerr) after every 10 uses (20 seconds per use) until the battery was discharged. Ten 2-mm-thick cylindrical specimens of A3 shade nanofilled resin composite (PREMISE, Kerr) were prepared per LED light-curing unit group. Each specimen was irradiated by the fully charged light-curing unit for 20 seconds. The LED light-curing units were then used until the battery charge fell to 50%. Specimens were prepared again as described above. This was repeated again when the light-curing units' battery charge fell to 25% and when the light intensity had decreased to 400 mW/cm 2 . The top/bottom surface Knoop hardness ratios of the specimens were determined. The microhardness data were analyzed by one-way analysis of variance with Tukey test at a significance level of 0.05. The Pearson correlation coefficient was used to determine significant correlations between surface hardness and light intensity. We found that the light intensities of the Bluephase, Demi Plus, and Elipar S10 units were stable. The intensity of the MiniLED unit decreased slightly; however, it remained above 400 mW/cm 2 . In contrast, the intensities of the LY-A180, Woodpecker, and Saab II units decreased below 400 mW/cm 2 . There was also a significant decrease in the surface microhardnesses of the resin composite specimens treated with MiniLED, LY-A180, Woodpecker, and Saab II. In conclusion, the light intensity of several LED light-curing units decreased as the battery was

Correlated double electron capture in slow, highly charged ion-atom collisions

Energy Technology Data Exchange (ETDEWEB)

Stolterfoht, N.; Havener, C.C.; Phaneuf, R.A.; Swenson, J.K.; Shafroth, S.M.; Meyer, F.W.

1986-01-01

Recent measurements of autoionization electrons produced in slow, highly charged ion-atom collisions are reviewed. Mechanisms for double electron capture into equivalent and nonequivalent configurations are analyzed by comparing the probabilities for the creation of L/sub 1/L/sub 23/X Coster Kronig electrons and L-Auger electrons. It is shown that the production of the Coster-Kronig electrons is due to electron correlation effects whose analysis leads beyond the independent-particle model. The importance of correlation effects on different capture mechanisms is discussed. 28 refs., 6 figs.

Semiclassical model of atomic collisions: stopping and capture of the heavy charged particles and exotic atom formation

International Nuclear Information System (INIS)

Beck, W.A.

2000-01-01

The semiclassical model of atomic collisions, especially in different areas of the maximum stopping, when proton collides at the velocity of the boron order velocity, providing as the result for interactions of many bodies with an electron target, enabling application of the model with high degree of confidence to a clearly expressed experimental problem, such the antiproton capture on helium, is presented. The semiclassical collision model and stopping energy are considered. The stopping and capture of negatively-charged particles are investigated. The capture and angular moments of antiprotons, captures at the end of the collision cascade, are presented [ru

Charge states of fast heavy ions in solids; target atomic number dependence

International Nuclear Information System (INIS)

Shima, Kunihiro

1985-01-01

Discussions were carried out on the origin of Z 2 (atomic number) dependent charge states with respect to projectile electron loss and capture process, and on relationship between the Z 2 dependence and that of mean charge states for heavy ions of 1 MeV/u energy region. Present and previously reported results were examined on the equilibrium charge distributions, 9-bar, of 120 MeV 63 Cu, 25 and 40 MeV 35 Cl, 109 MeV Si and 59 MeV F ions. It was clarified that 9-bar became generally higher for lower Z 2 depending on increasing energy, and osillatory behavior with energy-depending amplitude was seen in 9-bar vs Z 2 . Discussions were carrid out on these phenomena and related matters. Z 2 oscillations of 9-bar of fast heavy ions might be due to those of electron capture cross section into projectile K and L vacancies for high and intermediate charge states, respectively. A quantitative interpretation of the Z 2 -dependent 9-bar values is in progress based on collision process and observation of projectile x-ray. The 9-bar value dependency on Z 2 in ion passing foils and decrease of Z 2 oscillation amplitude with increasing collision energy were quite similar to the Z 2 dependence in stopping powers or in effective charge states estimated from stopping powers. But there was some discrepancies in the Z 2 oscillation of 9-bar and that of stopping powers. (Takagi, S.)

International bulletin on atomic and molecular data for fusion

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Fuhr, J.

1999-12-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

A numerical study on charging mechanism in leaky dielectric liquids inside the electrostatic atomizers

Science.gov (United States)

Kashir, Babak; Perri, Anthony; Yarin, Alexander L.; Mashayek, Farzad

2017-11-01

The charging of leaky dielectric liquids inside an electrostatic atomizer is studied numerically by developed codes based on OpenFOAM platform. Faradaic reactions are taken into account as the electrification mechanism. The impact of ionic finite size (steric terms) in high voltages is also investigated. The fundamental electrohydrodynamic understanding of the charging mechanism is aimed in the present work where the creation of polarized near-electrode layer and the movement of charges due to hydrodynamic flow are studied in conjunction with the solution of the Navier-Stokes equations. The case of a micro channel electrohydrodynamic flow subjected to two electrodes of the opposite polarity is considered as an example, with the goal to predict the resulting net charge at the exit. Even though the electrodes constitute a small portion of the channel wall, otherwise insulated, it is indicated that the channel length plays a dominant role in the discharging net charge. The ionic fluxes at the electrode surfaces are accounted through the Frumkin-Butler-Volmer relation found from the concurrent in-house experimental investigations. This projects was supported by National science Foundation (NSF) GOALI Grant CBET-1505276.

Direct excitation in heavy atom collisions: A propensity rule for charge cloud orientation

International Nuclear Information System (INIS)

Andersen, N.; Aarhus Univ.; Nielsen, S.E.; Royal Danish School of Pharmacy, Copenhagen)

1985-01-01

The Massey Criterion prescribes maximum electronic excitation of atoms in heavy particle collisions for collision velocities v where Δε a/ℎv ≅ π. Here Δε is the energy defect and a is the effective interaction length. Experiments with planar symmetry have revealed a preferred way of rotation of the excited charge cloud in this velocity region. We demonstrate by analysis of a simple, yet realistic model why excitation favors states with a specific orientation. A general propensity rule is derived and its validity evaluated for a specific case, the Na-He system. Implications for future experiments are pointed out. In particular, the propensity rule predicts very different collisions behaviors of oppositely oriented atoms, as prepared e.g. by circular polarized laser light. (orig.)

Auger Spectra and Different Ionic Charges Following 3s, 3p and 3d Sub-Shells Photoionization of Kr Atoms

Directory of Open Access Journals (Sweden)

Yehia A. Lotfy

2006-01-01

Full Text Available The decay of inner-shell vacancy in an atom through radiative and non-radiative transitions leads to final charged ions. The de-excitation decay of 3s, 3p and 3d vacancies in Kr atoms are calculated using Monte-Carlo simulation method. The vacancy cascade pathway resulted from the de-excitation decay of deep core hole in 3s subshell in Kr atoms is discussed. The generation of spectator vacancies during the vacancy cascade development gives rise to Auger satellite spectra. The last transitions of the de-excitation decay of 3s, 3p and 3d holes lead to specific charged ions. Dirac-Fock-Slater wave functions are adapted to calculate radiative and non-radiative transition probabilities. The intensity of Kr^{4+} ions are high for 3s hole state, whereas Kr^{3+} and Kr^{2+} ions have highest intensities for 3p and 3d hole states, respectively. The present results of ion charge state distributions agree well with the experimental data.

Excitation of atoms and molecules in collisions with highly charged ions

International Nuclear Information System (INIS)

Watson, R.L.

1991-01-01

Much of the work this year has been directed toward studies of charge exchange and ionization in single collisions of heavy ions with gaseous atoms and molecules. A study of the double ionization of He by high energy N 7+ ions, which began last year, was extended up in energy to 40 MeV/amu. These measurements verified the deviations from the predictions of theory observed in our previous work and indicated that the energy required to reach the limiting value of the ratio of double-to-single ionization cross sections may be as high as 70 MeV/amu

CrossRef Large numbers of cold positronium atoms created in laser-selected Rydberg states using resonant charge exchange

CERN Document Server

McConnell, R; Kolthammer, WS; Richerme, P; Müllers, A; Walz, J; Grzonka, D; Zielinski, M; Fitzakerley, D; George, MC; Hessels, EA; Storry, CH; Weel, M

2016-01-01

Lasers are used to control the production of highly excited positronium atoms (Ps*). The laser light excites Cs atoms to Rydberg states that have a large cross section for resonant charge-exchange collisions with cold trapped positrons. For each trial with 30 million trapped positrons, more than 700 000 of the created Ps* have trajectories near the axis of the apparatus, and are detected using Stark ionization. This number of Ps* is 500 times higher than realized in an earlier proof-of-principle demonstration (2004 Phys. Lett. B 597 257). A second charge exchange of these near-axis Ps* with trapped antiprotons could be used to produce cold antihydrogen, and this antihydrogen production is expected to be increased by a similar factor.

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

Energy Technology Data Exchange (ETDEWEB)

Clementson, Joel [Lund Univ. (Sweden)

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 in high resolution using crystal, grating, and x-ray calorimeter spectrometers. In particular, wavelengths of n = 0 M-shell transitions in K-like W⁵⁵⁺ through Ne-like W⁶⁴⁺, and intershell transitions in Zn-like W⁴⁴⁺ through Co-like W⁴⁷⁺ 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 W⁶⁴⁺ through Li-like W⁷¹⁺. 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 W⁶⁺ could be useful for

A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium.

Science.gov (United States)

McCarron, Daniel J; Hughes, Ifan G; Tierney, Patrick; Cornish, Simon L

2007-09-01

The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D(2) transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude.

A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium

International Nuclear Information System (INIS)

McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L.

2007-01-01

The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D 2 transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude

Atom and molecule projectile and fast aggregate excitation, ionization and dissociation in thin targets in the out-of-charge equilibrium field

International Nuclear Information System (INIS)

Clouvas, A.

1985-12-01

The aim of this experimental study is to confirm the possible existence of bound states for light atomic and molecular projectiles inside solid targets, in the MeV energy range. For this purpose we have used, various experimental methods such as charge state distribution measurements, energy loss measurements, beam foil spectroscopy and electron spectroscopy. It was confirmed that bound states of light atomic and molecular projectiles can exist in a solid medium. The various cross sections (charge exchange, excitation, ionisation, dissociation) relative to these bound states have been measured [fr

Experimental study of interactions of highly charged ions with atoms at keV energies: Progress report for period May 15, 1985-February 15, 1987

International Nuclear Information System (INIS)

Kostroun, V.O.

1987-01-01

Interest in interactions of low energy highly charged ions with electrons, atoms or ions is due to their importance to controlled thermonuclear fusion research and the interesting nature of the fundamental processes involved. Studies of such interactions have long been hampered by a lack of suitable ions sources. A superconducting solenoid, cryogenic Electron Beam Ion Source, CEBIS, has been constructed at Cornell University to produce low energy very highly charged ions. At present, using a pulsed 0.5A,8.5 keV electron beam, the source is capable of producing highly charged ions of C,N,O, including bare nuclei, and ions of Ar up to charge state 11 + in 1 millisecond of confinement time. The source is being used in experiments to investigate charge transfer and accompanying processes in low energy, highly charged ion-atom collisions

K-Vacancy Production in the Collision of Highly Charged Relativistic Ions With Heavy Atoms

OpenAIRE

KHABIBULLAEV, P. K.

2014-01-01

A general expression for the cross section of the inelastic collision of relativistic highly charged ion with heavy (relativistic) atoms is obtained using the generalized eikonal approximation. In the ultrarelativistic limit, the obtained formula coincides with a known exact one. As an application of the obtained result, probability and cross section of the K-vacany production in the U92+ - U91+ collision are calculated.

A S-matrix-like approximation in the charged particle scattering by the hydrogen atom

International Nuclear Information System (INIS)

Mignaco, J.A.; Tort, A.C.

1979-01-01

The Born approximation for charged particle scattering by the hydrogen atom is unfit at low energies. From a S-matrix-like consideration on the dominance of the neighbour singularities, the calculation of other contributions is suggested. The inclusion of bound states is made, following Eden's and his colaborators' ideas, which are described by their interest and likeness with procedures in the intermediate energy physics. (Author) [pt

Atomic physics studies of highly charged ions on tokamaks using x-ray spectroscopy

International Nuclear Information System (INIS)

Beiersdorfer, P.; von Goeler, S.; Bitter, M.; Hill, K.W.

1989-07-01

An overview is given of atomic physics issues which have been studied on tokamaks with the help resolution x-ray spectroscopy. The issues include the testing of model calculations predicting the excitation of line radiation, the determination of rate coefficients, and accurate atomic structure measurements. Recent research has focussed primarily on highly charged heliumlike (22 ≤ Z ≤ 28) and neonlike (34 ≤ Z ≤ 63) ions, and results are presented from measurements on the PLT and TFTR tokamaks. Many of the measurements have been aided by improved instrumental design and new measuring techniques. Remarkable agreement has been found between measurements and theory in most cases. However, in this review those areas are stressed where agreement is worst and where further investigations are needed. 19 refs., 13 figs., 2 tabs

Glauber amplitudes for transitions from low lying states in hydrogen atom by charged particle impact

Energy Technology Data Exchange (ETDEWEB)

Kumar, S; Srivastava, M K [Roorkee Univ. (India). Dept. of Physics

1977-07-01

The Glauber amplitudes for the general transition nlm ..-->.. n'1'm' in charged particle - hydrogen atom collisions have been obtained in the form of a one-dimensional integral. The final expression involves only a few hypergeometric functions if n is not too large and is particularly suited to study excitation to highly excited states from a low lying state.

Atomic Force Microscopy Study on the Stiffness of Nanosized Liposomes Containing Charged Lipids.

Science.gov (United States)

Takechi-Haraya, Yuki; Goda, Yukihiro; Sakai-Kato, Kumiko

2018-06-18

It has recently been recognized that the mechanical properties of lipid nanoparticles play an important role during in vitro and in vivo behaviors such as cellular uptake, blood circulation, and biodistribution. However, there have been no quantitative investigations of the effect of commonly used charged lipids on the stiffness of nanosized liposomes. In this study, by means of atomic force microscopy (AFM), we quantified the stiffness of nanosized liposomes composed of neutrally charged lipids combined with positively or negatively charged lipids while simultaneously imaging the liposomes in aqueous medium. Our results showed that charged lipids, whether negatively or positively charged, have the effect of reducing the stiffness of nanosized liposomes, independently of the saturation degree of the lipid acyl chains; the measured stiffness values of liposomes containing charged lipids are 30-60% lower than those of their neutral counterpart liposomes. In addition, we demonstrated that the Laurdan generalized polarization values, which are related to the hydration degree of the liposomal membrane interface and often used as a qualitative indicator of liposomal membrane stiffness, do not directly correlate with the physical stiffness values of the liposomes prepared in this study. However, our results indicate that direct quantitative AFM measurement is a valuable method to gain molecular-scale information about how the hydration degree of liposomal interfaces reflects (or does not reflect) liposome stiffness as a macroscopic property. Our AFM method will contribute to the quantitative characterization of the nano-bio interaction of nanoparticles and to the optimization of the lipid composition of liposomes for clinical use.

Importance of unit cells in accurate evaluation of the characteristics of graphene

Energy Technology Data Exchange (ETDEWEB)

Sabzyan, Hassan; Sadeghpour, Narges [Isfahan Univ. (Iran, Islamic Republic of). Dept. of Chemistry

2016-08-01

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 n{sub c}=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 n{sub c}=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.

The Scales of Time, Length, Mass, Energy, and Other Fundamental Physical Quantities in the Atomic World and the Use of Atomic Units in Quantum Mechanical Calculations

Science.gov (United States)

Teo, Boon K.; Li, Wai-Kee

2011-01-01

This article is divided into two parts. In the first part, the atomic unit (au) system is introduced and the scales of time, space (length), and speed, as well as those of mass and energy, in the atomic world are discussed. In the second part, the utility of atomic units in quantum mechanical and spectroscopic calculations is illustrated with…

The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers

Science.gov (United States)

Raggi, G.; Besley, E.; Stace, A. J.

2016-01-01

Density functional theory has been applied in a study of charge transfer between an endohedral calcium atom and the fullerene cage in Ca@C60H4 and [Ca@C60H4]+ isomers. Previous calculations on Ca@C60 have shown that the motion of calcium within a fullerene is accompanied by large changes in electron density on the carbon cage. Based on this observation, it has been proposed that a tethered endohedral fullerene might form the bases of a nanoswitch. Through the addition of hydrogen atoms to one hemisphere of the cage it is shown that, when compared with Ca@C60, asymmetric and significantly reduced energy barriers can be generated with respect to motion of the calcium atom. It is proposed that hydrogen atom addition to a fullerene might offer a route for creating a bi-stable nanoswitch that can be fine-tuned through the selection of an appropriate isomer and number of atoms attached to the cage of an endohedral fullerene. This article is part of the themed issue ‘Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene’. PMID:27501967

Symmetry Principles and Conservation Laws in Atomic and ...

Indian Academy of Sciences (India)

Symmetry Principles and Conservation Laws in. Atomic and Subatomic Physics – 2. P C Deshmukh .... dicated that parity conservation, though often assumed, had not been verified in weak interactions. Acting on ... The gauge bosons W§ have a charge of +1 and −1 unit, but the Z0 boson of the standard model is neutral.

Atomic-layer deposited IrO2 nanodots for charge-trap flash-memory devices

International Nuclear Information System (INIS)

Choi, Sangmoo; Cha, Young-Kwan; Seo, Bum-Seok; Park, Sangjin; Park, Ju-Hee; Shin, Sangmin; Seol, Kwang Soo; Park, Jong-Bong; Jung, Young-Soo; Park, Youngsoo; Park, Yoondong; Yoo, In-Kyeong; Choi, Suk-Ho

2007-01-01

Charge-trap flash- (CTF) memory structures have been fabricated by employing IrO 2 nanodots (NDs) grown by atomic-layer deposition. A band of isolated IrO 2 NDs of about 3 nm lying almost parallel to Si/SiO 2 interface is confirmed by transmission electron microscopy and x-ray photoelectron spectroscopy. The memory device with IrO 2 NDs shows much larger capacitance-voltage (C-V) hysteresis and memory window compared with the control sample without IrO 2 NDs. After annealing at 800 deg. C for 20 min, the ND device shows almost no change in the width of C-V hysteresis and the ND distribution. These results indicate that the IrO 2 NDs embedded in SiO 2 can be utilized as thermally stable, discrete charge traps, promising for metal oxide-ND-based CTF memory devices

Correlated charge-changing ion-atom collisions. Progress report, 16 February 1993--15 April 1994

International Nuclear Information System (INIS)

Tanis, J.A.

1994-04-01

This report summarizes the progress and accomplishments of research supported by DOE. This work involves the experimental investigation of fundamental atomic processes in collisions of few-electron, charged projectile ions with neutral gas targets or electrons. The major emphasis is the study of collision processes involving two active electrons, and particularly those in which the electron-electron interaction plays a role. New results have been obtained for studies involving (1) continuum-electron emission, (2) double ionization of helium and Li + , and (3) resonant recombination of atomic ions. Experiments were conducted using accelerators at Western Michigan University, Michigan State University, Indiana University, Lawrence Livermore Laboratory, and the Institute of Nuclear Research, Debrecen, Hungary. Brief summaries of work completed and work in progress are given

Local Atomic Structure and Discommensurations in the Charge Density Wave of CeTe3

International Nuclear Information System (INIS)

Kim, H.J.; Tomic, A.T.; Tessmer, S.H.; Billinge, S.J.L.; Malliakas, C.D.; Kanatzidis, M.G.

2006-01-01

The local structure of CeTe 3 in the incommensurate charge density wave (IC-CDW) state has been obtained using atomic pair distribution function analysis of x-ray diffraction data. Local atomic distortions in the Te nets due to the CDW are larger than observed crystallographically, resulting in distinct short and long Te-Te bonds. Observation of different distortion amplitudes in the local and average structures is explained by the discommensurated nature of the CDW, since the pair distribution function is sensitive to the local displacements within the commensurate regions, whereas the crystallographic result averages over many discommensurated domains. The result is supported by STM data. This is the first quantitative local structural study within the commensurate domains in an IC-CDW system

A heated vapor cell unit for DAVLL in atomic rubidium

OpenAIRE

McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L.

2007-01-01

The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D2 transitions in atomic rubidium is described. A 5 cm-long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field...

Charge transfer of O3+ ions with atomic hydrogen

International Nuclear Information System (INIS)

Wang, J.G.; Stancil, P.C.; Turner, A.R.; Cooper, D.L.

2003-01-01

Charge transfer processes due to collisions of ground state O 3+ (2s 2 2p 2 P) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational coupling matrix elements obtained with the spin-coupled valence-bond approach. Total and state-selective cross sections and rate coefficients are presented. Comparison with existing experimental and theoretical data shows our results to be in better agreement with the measurements than the previous calculations, although problems with some of the state-selective measurements are noted. Our calculations demonstrate that rotational coupling is not important for the total cross section, but for state-selective cross sections, its relevance increases with energy. For the ratios of triplet to singlet cross sections, significant departures from a statistical value are found, generally in harmony with experiment

Charge transfer of O3+ ions with atomic hydrogen

Science.gov (United States)

Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.

2003-01-01

Charge transfer processes due to collisions of ground state O3+(2s22p 2P) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational coupling matrix elements obtained with the spin-coupled valence-bond approach. Total and state-selective cross sections and rate coefficients are presented. Comparison with existing experimental and theoretical data shows our results to be in better agreement with the measurements than the previous calculations, although problems with some of the state-selective measurements are noted. Our calculations demonstrate that rotational coupling is not important for the total cross section, but for state-selective cross sections, its relevance increases with energy. For the ratios of triplet to singlet cross sections, significant departures from a statistical value are found, generally in harmony with experiment.

Charge transfer incollisions of Li3+ and Be4+ ions with atomic hydrogen at low impact energy

International Nuclear Information System (INIS)

Ohyama, T.; Itikawa, Y.

1981-08-01

Total charge transfer cross sections are calculated for the collisions of Li 3+ and Be 4+ ions with H(1s) atoms in the low energy region (E 3+ -H system, a reasonable agreement is found between the present calculation and the recent experiment. (author)

International bulletin on atomic and molecular data for fusion. No. 59

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

2001-03-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

International bulletin on atomic and molecular data for fusion. No. 58

International Nuclear Information System (INIS)

Stephens, J.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

2000-06-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

Epidemiological studies of employees of the United Kingdom Atomic Energy Authority

International Nuclear Information System (INIS)

Fraser, P.; Beral, V.; Booth, M.; Inskip, H.; Carpenter, L.

1987-01-01

The Epidemiological Monitoring Unit at the London School of Hygiene and Tropical Medicine is carrying out several epidemiological studies of employees of the United Kingdom Atomic Energy Authority (UKAEA) in which mortality is being investigated in relation to radiation exposure. This paper summarises the results obtained so far and describes briefly studies currently in progress. (author)

Recent developments at the atomic and molecular data unit of the International Atomic Energy Agency

International Nuclear Information System (INIS)

Clark, R.E.H.; )

2002-01-01

The Atomic and Molecular (A+M) Data Unit of the IAEA main purpose is to establish and maintain databases in support of nuclear fusion energy research. This encompasses a very large number of processes in atomic, molecular, and plasma - material interaction physics. Recent improvements and additions to these databases are presented. A prototype search engine, which searches five different sites for radiative data and two sites for electron impact excitation and ionization data is introduced. It is available at the IAEA, Weizmann Institute and GAPHYOR web sites. Data on erosion materials produced by the Co-ordinated research project (CRP) 'Plasma-interaction induced erosion of fusion reactor materials' was evaluated, fitted to physically realistic forms for angle and energy dependence and the resulting fits were added to the online electronic database. In a CRP on radiative power losses in plasmas, many lenghtly modelling calculations were carried out. In addition to providing the calculated radiated power, effective ionisation and recombination rate coefficients were derived. These data were stored along with the populations of the ion stages as well as the total radiation from each ion stage. Thus, it is possible to use these data to interpolate in temperature and electron density to obtain the radiated power at an arbitrary temperature and density. A preliminary version of a new interface to the bibliographic database at the A+M Data unit was developed, it allows the user to search by author and/or keyword. The resulting references are displayed along with a link to the home page of the journal where possible. A code for calculation electron impact excitation cross sections using the so-called 'average approximation' and a version of the Hartree-Fock atomic structure code were installed in the unit and can be run through an interface at the web page. (nevyjel)

Atomic and electronic structure of neutral and charged SinOm clusters

International Nuclear Information System (INIS)

Nayak, S.K.; Rao, B.K.; Khanna, S.N.; Jena, P.

1998-01-01

Using molecular orbital approach and the generalized gradient approximation in the density functional theory, we have calculated the equilibrium geometries, binding energies, ionization potentials, and vertical and adiabatic electron affinities of Si n O m clusters (n≤6,m≤12). The calculations were carried out using both Gaussian and numerical form for the atomic basis functions. Both procedures yield very similar results. The bonding in Si n O m clusters is characterized by a significant charge transfer between the Si and O atoms and is stronger than in conventional semiconductor clusters. The bond distances are much less sensitive to cluster size than seen for metallic clusters. Similarly, calculated energy gaps between the highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) of (SiO 2 ) n clusters increase with size while the reverse is the norm in most clusters. The HOMO-LUMO gap decreases as the oxygen content of a Si n O m cluster is lowered eventually approaching the visible range. The photoluminescence and strong size dependence of optical properties of small silica clusters could thus be attributed to oxygen defects. copyright 1998 American Institute of Physics

Determination of the negatively charged pion-proton scattering length from pionic hydrogen

CERN Document Server

Ericson, Torleif Eric Oskar; Wycech, S

2003-01-01

We derive a closed, model independent, expression for the electromagnetic correction factor to the hadronic scattering length extracted from a hydrogenic atom with an extended charge and in the limit of a short ranged hadronic interaction to terms of order ((alpha)**2)(log(alpha)) in the limit of a non-relativistic approach. A hadronic negatively charged pion-proton scattering length of 0.0870(5), in units of inverse charged pion-mass, is deduced, leading to a pion-nucleon coupling constant from the GMO relation equals to 14.00(19).

Formation of excited hydrogen atoms by charge transfer and dissociation. Progress report No. 11, December 1, 1974--November 1, 1975

International Nuclear Information System (INIS)

Thomas, E.W.; Zivitz, M.; Rausch, E.O.; Baird, W.E.; Harris, J.E.

1975-01-01

A study of the excited states of atoms backscattered from metal surfaces is presented. Incident ions were H + , H 2 + , and He + at energies of 10 to 30 keV. Preliminary data are presented for a study of the charge state distribution among atoms backscattered from surfaces. Results of a study of light emission from atoms sputtered off targets by 10 to 30 keV Ar + ions as a way to determine surface contamination are presented. Brief studies of radiation damage by 10 to 30 keV H + and He + ions are discussed. 5 figures

In situ measurement of fixed charge evolution at silicon surfaces during atomic layer deposition

International Nuclear Information System (INIS)

Ju, Ling; Watt, Morgan R.; Strandwitz, Nicholas C.

2015-01-01

Interfacial fixed charge or interfacial dipoles are present at many semiconductor-dielectric interfaces and have important effects upon device behavior, yet the chemical origins of these electrostatic phenomena are not fully understood. We report the measurement of changes in Si channel conduction in situ during atomic layer deposition (ALD) of aluminum oxide using trimethylaluminum and water to probe changes in surface electrostatics. Current-voltage data were acquired continually before, during, and after the self-limiting chemical reactions that result in film growth. Our measurements indicated an increase in conductance on p-type samples with p + ohmic contacts and a decrease in conductance on analogous n-type samples. Further, p + contacted samples with n-type channels exhibited an increase in measured current and n + contacted p-type samples exhibited a decrease in current under applied voltage. Device physics simulations, where a fixed surface charge was parameterized on the channel surface, connect the surface charge to changes in current-voltage behavior. The simulations and analogous analytical relationships for near-surface conductance were used to explain the experimental results. Specifically, the changes in current-voltage behavior can be attributed to the formation of a fixed negative charge or the modification of a surface dipole upon chemisorption of trimethylaluminum. These measurements allow for the observation of fixed charge or dipole formation during ALD and provide further insight into the electrostatic behavior at semiconductor-dielectric interfaces during film nucleation

Local Atomic Structure and Discommensurations in the Charge Density Wave of CeTe{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Kim, H J; Tomic, A T; Tessmer, S H; Billinge, S J.L. [Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824 (United States); Malliakas, C D; Kanatzidis, M G [Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States)

2006-06-09

The local structure of CeTe{sub 3} in the incommensurate charge density wave (IC-CDW) state has been obtained using atomic pair distribution function analysis of x-ray diffraction data. Local atomic distortions in the Te nets due to the CDW are larger than observed crystallographically, resulting in distinct short and long Te-Te bonds. Observation of different distortion amplitudes in the local and average structures is explained by the discommensurated nature of the CDW, since the pair distribution function is sensitive to the local displacements within the commensurate regions, whereas the crystallographic result averages over many discommensurated domains. The result is supported by STM data. This is the first quantitative local structural study within the commensurate domains in an IC-CDW system.

Between atomic and nuclear physics: radioactive decays of highly-charged ions

International Nuclear Information System (INIS)

Atanasov, Dinko; Bosch, Fritz; Brandau, Carsten; Chen, Xiangcheng; Dillmann, Iris; Gao, Bingshui; Geissel, Hans; Hagmann, Siegbert; Hillenbrand, Pierre-Michel; Kozhuharov, Christophor; Litvinov, Sergey A; Litvinov, Yuri A; Münzenberg, Gottfried; Blaum, Klaus; Bühler, Paul; Faestermann, Thomas; Gernhäuser, Roman; Izumikawa, Takuji; Kurcewicz, Jan; Ma, Xinwen

2015-01-01

Highly charged radioactive ions can be stored for extended periods of time in storage rings which allows for precision measurements of their decay modes. The straightforward motivation for performing such studies is that fully ionised nuclei or few-electron ions can be viewed as clean quantum-mechanical systems, in which the interactions of the many electrons can be either excluded or treated precisely. Thus, the influence of the electron shell on the decay probability can be investigated. Another important motivation is stellar nucleosynthesis, which proceeds at high temperatures and the involved atoms are therefore highly ionised. Presented here is a compact review of the relevant experiments conducted at heavy-ion storage rings. Furthermore, we outline the perspectives for future experiments at new-generation storage-ring facilities. (paper)

Experimental study of interactions of highly charged ions with atoms at keV energies. Progress report, February 16, 1993--April 15, 1994

International Nuclear Information System (INIS)

Kostroun, V.O.

1994-01-01

Experimental study of low energy, highly charged ions with other atomic species requires an advanced ion source such as an electron beam ion source, EBIS or an electron cyclotron ion source, ECRIS. Five years ago we finished the design and construction of the Cornell superconducting solenoid, cryogenic EBIS (CEBIS). Since then, this source has been in continuous operation in a program whose main purpose is the experimental study of interactions of highly charged ions with atoms at keV energies. This progress report for the period February 16, 1993 to April 15, 1994 describes the work accomplished during this time in the form of short abstracts

Atomic structure of a stable high-index Ge surface: G2(103)-(4x1)

DEFF Research Database (Denmark)

Seehofer, L.; Bunk, O.; Falkenberg, G.

1997-01-01

Based on scanning tunneling microscopy and surface X-ray diffraction, we propose a complex structural model for the Ge(103)-(4 x 1) reconstruction. Each unit cell contains two (103) double steps, which gives rise to the formation of stripes of Ge atoms oriented in the [] direction....... The stripes and the spaces between them are covered with threefold-coordinated Ge adatoms. Charge is transferred from the bulk-like edge atoms of the double steps to the adatoms. The formation of the reconstruction can be explained in terms of stress relief, charge transfer, and minimization of the dangling...

Atomic layer-deposited Al–HfO{sub 2}/SiO{sub 2} bi-layers towards 3D charge trapping non-volatile memory

Energy Technology Data Exchange (ETDEWEB)

Congedo, Gabriele, E-mail: gabriele.congedo@mdm.imm.cnr.it; Wiemer, Claudia; Lamperti, Alessio; Cianci, Elena; Molle, Alessandro; Volpe, Flavio G.; Spiga, Sabina, E-mail: sabina.spiga@mdm.imm.cnr

2013-04-30

A metal/oxide/high-κ dielectric/oxide/silicon (MOHOS) planar charge trapping memory capacitor including SiO{sub 2} as tunnel oxide, Al–HfO{sub 2} as charge trapping layer, SiO{sub 2} as blocking oxide and TaN metal gate was fabricated and characterized as test vehicle in the view of integration into 3D cells. The thin charge trapping layer and blocking oxide were grown by atomic layer deposition, the technique of choice for the implementation of these stacks into 3D structures. The oxide stack shows a good thermal stability for annealing temperature of 900 °C in N{sub 2}, as required for standard complementary metal–oxide–semiconductor processes. MOHOS capacitors can be efficiently programmed and erased under the applied voltages of ± 20 V to ± 12 V. When compared to a benchmark structure including thin Si{sub 3}N{sub 4} as charge trapping layer, the MOHOS cell shows comparable program characteristics, with the further advantage of the equivalent oxide thickness scalability due to the high dielectric constant (κ) value of 32, and an excellent retention even for strong testing conditions. Our results proved that high-κ based oxide structures grown by atomic layer deposition can be of interest for the integration into three dimensionally stacked charge trapping devices. - Highlights: ► Charge trapping device with Al–HfO{sub 2} storage layer is fabricated and characterized. ► Al–HfO{sub 2} and SiO{sub 2} blocking oxides are deposited by atomic layer deposition. ► The oxide stack shows a good thermal stability after annealing at 900 °C. ► The device can be efficiently programmed/erased and retention is excellent. ► The oxide stack could be used for 3D-stacked Flash non-volatile memories.

Finite Element in Angle Unit Sphere Meshing for Charged Particle Transport.

Energy Technology Data Exchange (ETDEWEB)

Ortega, Mario Ivan [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Drumm, Clifton R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-10-01

Finite element in angle formulations of the charged particle transport equation require the discretization of the unit sphere. In Sceptre, a three-dimensional surface mesh of a sphere is transformed into a two-dimensional mesh. Projection of a sphere onto a two-dimensional surface is well studied with map makers spending the last few centuries attempting to create maps that preserve proportion and area. Using these techniques, various meshing schemes for the unit sphere were investigated.

AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.

Science.gov (United States)

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.

Low-energy charge transfer for collisions of Si3+ with atomic hydrogen

Science.gov (United States)

Bruhns, H.; Kreckel, H.; Savin, D. W.; Seely, D. G.; Havener, C. C.

2008-06-01

Cross sections of charge transfer for Si3+ ions with atomic hydrogen at collision energies of ≈40-2500eV/u were carried out using a merged-beam technique at the Multicharged Ion Research Facility at Oak Ridge National Laboratory. The data span an energy range in which both molecular orbital close coupling (MOCC) and classical trajectory Monte Carlo (CTMC) calculations are available. The influence of quantum mechanical effects of the ionic core as predicted by MOCC is clearly seen in our results. However, discrepancies between our experiment and MOCC results toward higher collision energies are observed. At energies above 1000 eV/u good agreement is found with CTMC results.

Experimental study of interactions of highly charged ions with atoms at keV energies. Progress report, April 16, 1994--August 1, 1994

International Nuclear Information System (INIS)

Kostroun, V.O.

1994-01-01

The objective of this program is the experimental study of interactions of low energy, highly charged ions with other atomic species. The Cornell superconducting solenoid, cryogenic electron beam ion source CEBIS designed and built in our laboratory is the major piece of apparatus used in these investigations. This progress report describes the work accomplished during the period April 16, 1994 and August 1, 1994. This includes both finished experiments and preparatory work for planned future experiments using the source. During this time, we have completed measurements of the angular distributions and energy gains in Ar q+ (11≤q≤14) on Ar collisions at 72 qeV laboratory energy. In particular, energy gain spectra at different laboratory scattering angles were obtained for Ar( q-1 ) + projectiles, i.e. projectiles whose final charge state had decreased by one unit. The experimental technique used, and the method of analysis are described elsewhere. The raw spectra are similar to those observed for Ar 8+ and Ar l0+ on Ar at comparable energies, as well as those described in the last progress report for Ar l2+ on Ar

Charge steering of laser plasma accelerated fast ions in a liquid spray — creation of MeV negative ion and neutral atom beams

International Nuclear Information System (INIS)

Schnürer, M.; Abicht, F.; Priebe, G.; Braenzel, J.; Prasad, R.; Borghesi, M.; Andreev, A.; Nickles, P. V.; Jequier, S.; Tikhonchuk, V.; Ter-Avetisyan, S.

2013-01-01

The scenario of “electron capture and loss” has been recently proposed for the formation of negative ion and neutral atom beams with up to MeV kinetic energy [S. Ter-Avetisyan, et al., Appl. Phys. Lett. 99, 051501 (2011)]. Validation of these processes and of their generic nature is here provided in experiments where the ion source and the interaction medium have been spatially separated. Fast positive ions accelerated from a laser plasma source are sent through a cold spray where their charge is changed. Such formed neutral atom or negative ion has nearly the same momentum as the original positive ion. Experiments are released for protons, carbon, and oxygen ions and corresponding beams of negative ions and neutral atoms have been obtained. The electron capture and loss phenomenon is confirmed to be the origin of the negative ion and neutral atom beams. The equilibrium ratios of different charge components and cross sections have been measured. Our method is general and allows the creation of beams of neutral atoms and negative ions for different species which inherit the characteristics of the positive ion source

Engine Tune-up Service. Unit 2: Charging System. Review Exercise Book. Automotive Mechanics Curriculum.

Science.gov (United States)

Richardson, Roger L.; Bacon, E. Miles

This book of pretests and review exercises is designed to accompany the Engine Tune-Up Service Student Guide for Unit 2, Charging System, available separately as CE 031 208. Focus of the exercises and pretests is testing the charging system. Pretests and performance checklists are provided for each of the three performance objectives contained in…

Recent Data Generation Activities at the Atomic and Molecular Data Unit of the IAEA

International Nuclear Information System (INIS)

Clark, R.E.H.; Humbert, D.

2005-01-01

The main data generation mechanism of the Atomic and Molecular (A+M) Data Unit of the IAEA is the Co-ordinated Research Project (CRP). The International Fusion Research Council Subcommittee on Atomic and Molecular Data for Fusion recommends topics for new CRPs to be initiated by the A+M Unit. A typical CRP has a lifetime of three to five years. At the start of the CRP a Research Co-ordination Meeting (RCM) is held with the purpose of formulating a detailed work plan. At later RCMs progress on these work plans is reported and the studies debated and expanded. At the conclusion of the CRP the results are compiled in a volume of the journal Atomic and Plasma-Material Interaction Data for Fusion. Numerical results are also added to the electronic database as appropriate. Normally the Unit has three to four active CRPs, and also holds Technical Meetings and invites individual Consultants to IAEA Headquarters, Vienna for specific tasks. Such activities can result in providing advice on a particular topic, on data for a particular process, or a new capability to be made widely available. Recently, consultants to the Unit have provided extensive additions to the Unit databases, as well as interfaces to run several calculational tools through the Internet. Specific examples will be presented

Ultracold Atoms in a Square Lattice with Spin-Orbit Coupling: Charge Order, Superfluidity, and Topological Signatures

Science.gov (United States)

Rosenberg, Peter; Shi, Hao; Zhang, Shiwei

2017-12-01

We present an ab initio, numerically exact study of attractive fermions in square lattices with Rashba spin-orbit coupling. The ground state of this system is a supersolid, with coexisting charge and superfluid order. The superfluid is composed of both singlet and triplet pairs induced by spin-orbit coupling. We perform large-scale calculations using the auxiliary-field quantum Monte Carlo method to provide the first full, quantitative description of the charge, spin, and pairing properties of the system. In addition to characterizing the exotic physics, our results will serve as essential high-accuracy benchmarks for the intense theoretical and especially experimental efforts in ultracold atoms to realize and understand an expanding variety of quantum Hall and topological superconductor systems.

Strong isotope effects on the charge transfer in slow collisions of He2+ with atomic hydrogen, deuterium, and tritium

NARCIS (Netherlands)

Stolterfoht, N.; Cabrera-Trujillo, R.; Oehrn, Y.; Deumens, E.; Hoekstra, R.; Sabin, J. R.

2007-01-01

Probabilities and cross sections for charge transfer by He2+ impact on atomic hydrogen (H), deuterium (D), and tritium (T) at low collision energies are calculated. The results are obtained using an ab initio theory, which solves the time-dependent Schrodinger equation. For the H target, excellent

A comparison of atom and ion induced SSIMS - evidence for a charge induced damage effect in insulator materials

International Nuclear Information System (INIS)

Brown, A.; Berg, J.A. van den; Vickerman, J.C.

1985-01-01

A static secondary ion mass spectrometry (SSIMS) study of two very low conductivity materials, polystyrene and niobium pentoxide, using on the one hand a primary ion beam with electron neutralisation, and on the other, atom bombardment, shows that whilst the initial spectra obtained were quite similar, subsequent damage effects were much greater under ion impact conditions. For an equivalent flux density the half-life of the polystyrene surface structure was four times longer under atom bombardment. Significant reduction of the niobium surface was observed under ion bombardment whereas an equivalent atom flux had little apparent effect on the surface oxidation state. These data suggest that the requirement to dissipate the charge delivered to the sample by the primary ion beam contributes significantly to the damage mechanisms in electrically insulating materials. (author)

Effective charge model in the theory of infrared intensities and its application for study of charge di.stribution in the molecules of organometallic compounds

International Nuclear Information System (INIS)

Aleksanyan, V.T.; Samvelyan, S.Kh.

1984-01-01

General principles of plotting the parametric theory of IR spectrum intensities of polyatomic molecules are outlined. The development of the effective charges model in this theory is considered and the mathematical formalism of the first approximation of the method of effective atom charges is described in detail. The results of calculations of charges distribution in the Mo(CO) 6 , W(CO) 6 , Cp 2 V, Cp 2 Ru and others (Cp-cyclopentadiene), performed in the frame work of the outlined scheme are presented. It is shown that in the investigated carbonyles the effective charge on oxygen and metal atoms is negative, on carbon atom - positive. In dicyclopentavienyl complexes the effective charge on the metal atom is positive and is not over 0.6e; charge values on hydrogen and carbon atoms do not exceed, 0.10-0.15e. The notions of ''electrovalence'' of coordination bond and charge distribution in the case of metallocenes are not correlated

Effect of incorporation of nitrogen atoms in Al2O3 gate dielectric of wide-bandgap-semiconductor MOSFET on gate leakage current and negative fixed charge

Science.gov (United States)

Kojima, Eiji; Chokawa, Kenta; Shirakawa, Hiroki; Araidai, Masaaki; Hosoi, Takuji; Watanabe, Heiji; Shiraishi, Kenji

2018-06-01

We performed first-principle calculations to investigate the effect of incorporation of N atoms into Al2O3 gate dielectrics. Our calculations show that the defect levels generated by VO in Al2O3 are the origin of the stress-induced gate leakage current and that VOVAl complexes in Al2O3 cause negative fixed charge. We revealed that the incorporation of N atoms into Al2O3 eliminates the VO defect levels, reducing the stress-induced gate leakage current. Moreover, this suppresses the formation of negatively charged VOVAl complexes. Therefore, AlON can reduce both stress-induced gate leakage current and negative fixed charge in wide-bandgap-semiconductor MOSFETs.

Spin properties of charged Mn-doped quantum dota)

Science.gov (United States)

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

2007-04-01

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

Charge exchange in a divertor plasma with excited particles

International Nuclear Information System (INIS)

Krasheninnikov, S.I.; Lisitsa, V.S.; Pigarov, A.Y.

1988-01-01

A model is constructed for the dynamics of neutral atoms and multicharged ions in a tokamak plasma. The influence of cascade excitation on charge exchange and ionization is taken into account. The effective rates of the resonant charge exchange of a proton with a hydrogen atom, the nonresonant charge exchange of a helium atom with a proton, and that of an α particle with atomic hydrogen are calculated as functions of the parameters of the divertor plasma in a tokamak. The charge exchange H + +He→H+He + can represent a significant fraction (∼30%) of the total helium ionization rate. Incorporating the charge exchange of He 2+ with atomic hydrogen under the conditions prevailing in the divertor plasma of the INTOR reactor can lead to substantial He 2+ →He + conversion and thereby reduce the sputtering of the divertor plates by helium ions

Symmetric charge transfer cross section of uranium

International Nuclear Information System (INIS)

Shibata, Takemasa; Ogura, Koichi

1995-03-01

Symmetric charge transfer cross section of uranium was calculated under consideration of reaction paths. In the charge transfer reaction a d 3/2 electron in the U atom transfers into the d-electron site of U + ( 4 I 9/2 ) ion. The J value of the U atom produced after the reaction is 6, 5, 4 or 3, at impact energy below several tens eV, only resonant charge transfer in which the product atom is ground state (J=6) takes place. Therefore, the cross section is very small (4-5 x 10 -15 cm 2 ) compared with that considered so far. In the energy range of 100-1000eV the cross section increases with the impact energy because near resonant charge transfer in which an s-electron in the U atom transfers into the d-electron site of U + ion. Charge transfer cross section between U + in the first excited state (289 cm -1 ) and U in the ground state was also obtained. (author)

Charge exchange of He atoms and ions during grazing collisions with a Ag(1 1 1)-surface

CERN Document Server

Wethekam, S; Winter, H

2003-01-01

He atoms and He sup + ions are scattered with keV energies under a grazing angle of incidence from an atomically flat and clean Ag(1 1 1) surface. We have measured charge fractions of specularly reflected beams and studied the threshold behaviour for ionization of projectiles in terms of kinematically induced Auger ionization. From comparison of data for neutral and ionized projectiles we could show that precise studies on the kinematic onset of ionization can be performed with neutral projectiles. Small but defined fractions of ions survive the scattering event with the surface which affects the evaluation of data close to the threshold owing to a background of the signals for ions.

Small-angle scattering of ions or atoms by atomic hydrogen

International Nuclear Information System (INIS)

Franco, V.

1982-01-01

A theory for small-angle scattering of arbitrary medium- or high-energy atoms or ions by atomic hydrogen is described. Results are obtained in terms of the known closed-form and easily calculable Glauber-approximation scattering amplitudes for electron-hydrogen collisions and for collisions between the nucleus (treated as one charged particle) of the ion or atom and the hydrogen atom, and in terms of the transition form factor of the arbitrary ion or atom. Applications are made to the angular differential cross sections for the excitation of atomic hydrogen to its n = 2 states by singly charged ground-state helium ions having velocities of roughly between 1/2 and 1 a.u. The differential cross sections are obtained in terms of electron-hydrogen amplitudes and the known He + ground-state form factor. Comparisons are made with other calculations and with recent measurements. The results are in good agreement with the data. It is seen that the effect of the He + electron is to produce significant constructive interference at most energies

An experimental study of charge exchange process in the energy range 1-30 keV during the passage of alkali metal ions and atoms through cesium and potassium vapour

International Nuclear Information System (INIS)

Wittchow, F.

1979-01-01

An experimental study is presented of the charge exchange processes in the energy range of about 1-30 keV during the passage of positive alkali ions and alkali atoms through potassium and cesium vapour. The experimental set-up designed for this experiment includes a thermionic source for positive alkali ions with an acceleration stage, a first charge exchange cell to produce fast alkali atoms, a second charge exchange cell with a surface ionisation detector to determine the alkali metal vapor target thickness and a detection system with electrostatic bending of the charged secondary species. The maximum negative ion yield has been determined for the collision systems Li + + K, Na + + K, K + + K, and Rb + + K, and for another eleven systems the charge transfer cross-sections have been measured too. (orig./GG) [de

Influence of Structure and Charge State on the Mechanism of CO Oxidation on Gold Clusters

Science.gov (United States)

Johnson, Grant; Burgel, Christian; Reilly, Nelly; Mitric, Roland; Kimble, Michele; Tyo, Eric; Castleman, A. W.; Bonacic-Koutecky, Vlasta

2008-05-01

Gas-phase reactivity experiments and high level theoretical calculations have been employed to study the interaction of both positively and negatively charged gold oxide clusters with carbon monoxide (CO). We demonstrate that for negatively charged clusters CO is oxidized to CO2 by an Eley-Ridel-like (ER-) mechanism involving the attack of CO on oxygen rather than gold. In contrast, for positively charged clusters, the oxidation reaction may also occur by a Langmuir-Hinshelwood-like (LH-) mechanism involving the initial binding of CO to a gold atom followed by subsequent migration to an oxygen site. The LH mechanism is made possible through the large energy gain associated with the adsorption of two CO molecules onto cationic gold clusters. Structure-reactivity relationships are also established which demonstrate that terminally bound oxygen atoms are the most active sites for CO oxidation. Bridge bonded oxygen atoms and molecularly bound O2 units are shown to be inert. We also establish an inverse relationship between the binding energy of CO to gold clusters and the energy of the clusters lowest unoccupied molecular orbital (LUMO).

Asymptotics for Two-dimensional Atoms

DEFF Research Database (Denmark)

Nam, Phan Thanh; Portmann, Fabian; Solovej, Jan Philip

2012-01-01

We prove that the ground state energy of an atom confined to two dimensions with an infinitely heavy nucleus of charge $Z>0$ and $N$ quantum electrons of charge -1 is $E(N,Z)=-{1/2}Z^2\\ln Z+(E^{\\TF}(\\lambda)+{1/2}c^{\\rm H})Z^2+o(Z^2)$ when $Z\\to \\infty$ and $N/Z\\to \\lambda$, where $E^{\\TF}(\\lambd......We prove that the ground state energy of an atom confined to two dimensions with an infinitely heavy nucleus of charge $Z>0$ and $N$ quantum electrons of charge -1 is $E(N,Z)=-{1/2}Z^2\\ln Z+(E^{\\TF}(\\lambda)+{1/2}c^{\\rm H})Z^2+o(Z^2)$ when $Z\\to \\infty$ and $N/Z\\to \\lambda$, where $E......^{\\TF}(\\lambda)$ is given by a Thomas-Fermi type variational problem and $c^{\\rm H}\\approx -2.2339$ is an explicit constant. We also show that the radius of a two-dimensional neutral atom is unbounded when $Z\\to \\infty$, which is contrary to the expected behavior of three-dimensional atoms....

Supporting Table A4 MULLICAN CHARGES (a.u.) and ...

Indian Academy of Sciences (India)

Windows User

1.135621. 64 H. 0.01933. -1.132721. 65 H. -0.259245. -1.126795. Supporting Table A5. MULLICAN CHARGES (a.u.) and ELECTROSTATIC POTENTIAL(a.u.). OF ATOMS OF 1CH4@512-METHANOL. ATOM ID. ATOM TYPE MULLIKAN CHARGES.

Highly efficient tandem organic light-emitting devices employing an easily fabricated charge generation unit

Science.gov (United States)

Yang, Huishan; Yu, Yaoyao; Wu, Lishuang; Qu, Biao; Lin, Wenyan; Yu, Ye; Wu, Zhijun; Xie, Wenfa

2018-02-01

We have realized highly efficient tandem organic light-emitting devices (OLEDs) employing an easily fabricated charge generation unit (CGU) combining 1,4,5,8,9,11-hexaazatriphenylene-hexacarbonitrile with ultrathin bilayers of CsN3 and Al. The charge generation and separation processes of the CGU have been demonstrated by studying the differences in the current density-voltage characteristics of external-carrier-excluding devices. At high luminances of 1000 and 10000 cd/m2, the current efficiencies of the phosphorescent tandem device are about 2.2- and 2.3-fold those of the corresponding single-unit device, respectively. Simultaneously, an efficient tandem white OLED exhibiting high color stability and warm white emission has also been fabricated.

Recent measurements of low energy charge exchange cross sections for collisions of multicharged ions on neutral atoms and molecules

International Nuclear Information System (INIS)

Havener, Charles C.

2001-01-01

At ORNL Multicharged Ion Research Facility (MIRF), charge exchange (CX) cross sections have been measured for multicharged ions (MCI) on neutral atoms and molecules. The ORNL ion-atom merged-beam apparatus was used to measure single electron capture by MCI from H at eV/amu energies. A gas cell was used to measure single and double electron capture by MCI from a variety of molecular targets at keV collision energies. The merged-beams experiment has been successful in providing benchmark total electron capture measurements for several collision systems with a variety of multicharged ions on H or D

Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

Science.gov (United States)

Lu, Shih-I.

2018-01-01

We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

Charge dynamics of 57Fe probe atoms in La2Li0.5Cu0.5O4

Science.gov (United States)

Presniakov, I. A.; Sobolev, A. V.; Rusakov, V. S.; Moskvin, A. S.; Baranov, A. V.

2018-06-01

The objective of this study is to characterize the electronic state and local surrounding of 57Fe Mössbauer probe atoms within iron-doped layered perovskite La2Li0.5Cu0.5O4 containing transition metal in unusual formal oxidation states "+3". An approach based on the qualitative energy diagrams analysis and the calculations within the cluster configuration interaction method have been developed. It was shown that a large amount of charge is transferred via Cu-O bonds from the O: 2p bands to the Cu: 3d orbitals and the ground state is dominated by the d9L configuration ("Cu2+-O-" state). The dominant d9L ground state for the (CuO6) sublattice induces in the environment of the 57Fe probe cations a charge transfer Fe3+ + O-(L) → Fe4+ + O2-, which transforms "Fe3+" into "Fe4+" state. The experimental spectra in the entire temperature range 77-300 K were described with the use of the stochastic two-level model based on the assumption of dynamic equilibrium between two Fe3+↔Fe4+ valence states related to the iron atom in the [Fe(1)O4]4- center. The relaxation frequencies and activation energies of the corresponding charge fluctuations were estimated based on Mössbauer data. The results are discussed assuming a temperature-induced change in the electronic state of the [CuO4]5- clusters in the layered perovskite.

Moessbauer effect study of charge and spin transfer in Fe-Cr

International Nuclear Information System (INIS)

Dubiel, S.M.; Zukrowski, J.

1981-01-01

The influence of temperature and time of annealing on hyperfine fields and isomer shifts has been studied for a range of Fe-Cr alloys containing 1-45 at% Cr. It has been revealed that up to 15 at% Cr neither time or temperature of annealing practically does affect the hyperfine parameters. For more concentrated samples, however, both temperature and time of annealing are important. In particular, the Moessbauer spectrum of Fe-45.5 at% Cr annealed at 700 0 C for 5 h was a single-line indicating that the sample was paramagnetic. The observed changes of the hyperfine fields and the isomer shifts have been interpreted in terms of a spin and charge transfer, respectively. Strong linear correlations between the following quantities have been revealed: the hyperfine field H(0,0) and the isomer shift IS(0,0); the average hyperfine field anti H and the average isomer shift anti Ianti S; the average hyperfine field anti H and the average number of Cr atoms in the first two coordination spheres, anti N. It has been calculated from the first two correlations that a) a change of polarization of itinerant s-like electrons of one electron is equivalent to a change of the hyperfine field of 1602 kOe, and b) on average, a unit change of s-like electron polarization is equivalent to 3277 kOe. The two constants are very close to theoretical estimations, which can be found in literature. Correlation between the hyperfine field and the isomer shift led to a conclusion that the substitution of Fe atoms by Cr ones decreases the density of spin-up electrons on average by 0.026 electrons per one Cr atom in a unit cell. These electrons are most likely trapped by Cr atoms, because the hyperfine field at neighbouring Fe nuclei decreases and the density of charge at those nuclei increases at the rate of 0.029 electrons per one Cr atom in a unit cell. (orig./BHO)

Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.

Science.gov (United States)

Sirjoosingh, Andrew; Hammes-Schiffer, Sharon

2011-03-24

The distinction between proton-coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms is important for the characterization of many chemical and biological processes. PCET and HAT mechanisms can be differentiated in terms of electronically nonadiabatic and adiabatic proton transfer, respectively. In this paper, quantitative diagnostics to evaluate the degree of electron-proton nonadiabaticity are presented. Moreover, the connection between the degree of electron-proton nonadiabaticity and the physical characteristics distinguishing PCET from HAT, namely, the extent of electronic charge redistribution, is clarified. In addition, a rigorous diabatization scheme for transforming the adiabatic electronic states into charge-localized diabatic states for PCET reactions is presented. These diabatic states are constructed to ensure that the first-order nonadiabatic couplings with respect to the one-dimensional transferring hydrogen coordinate vanish exactly. Application of these approaches to the phenoxyl-phenol and benzyl-toluene systems characterizes the former as PCET and the latter as HAT. The diabatic states generated for the phenoxyl-phenol system possess physically meaningful, localized electronic charge distributions that are relatively invariant along the hydrogen coordinate. These diabatic electronic states can be combined with the associated proton vibrational states to generate the reactant and product electron-proton vibronic states that form the basis of nonadiabatic PCET theories. Furthermore, these vibronic states and the corresponding vibronic couplings may be used to calculate rate constants and kinetic isotope effects of PCET reactions.

Effect of charge state and stoichiometry on the structure and reactivity of nickel oxide clusters with CO

Science.gov (United States)

Johnson, Grant E.; Reilly, Nelly M.; Castleman, A. W., Jr.

2009-02-01

The collision induced fragmentation and reactivity of cationic and anionic nickel oxide clusters with carbon monoxide were studied experimentally using guided-ion-beam mass spectrometry. Anionic clusters with a stoichiometry containing one more oxygen atom than nickel atom (NiO2-, Ni2O3-, Ni3O4- and Ni4O5-) were found to exhibit dominant products resulting from the transfer of a single oxygen atom to CO, suggesting the formation of CO2. Of these four species, Ni2O3- and Ni4O5- were observed to be the most reactive having oxygen transfer products accounting for approximately 5% and 10% of the total ion intensity at a maximum pressure of 15 mTorr of CO. Our findings, therefore, indicate that anionic nickel oxide clusters containing an even number of nickel atoms and an odd number of oxygen atoms are more reactive than those with an odd number of nickel atoms and an even number of oxygen atoms. The majority of cationic nickel oxides, in contrast to anionic species, reacted preferentially through the adsorption of CO onto the cluster accompanied by the loss of either molecular O2 or nickel oxide units. The adsorption of CO onto positively charged nickel oxides, therefore, is exothermic enough to break apart the gas-phase clusters. Collision induced dissociation experiments, employing inert xenon gas, were also conducted to gain insight into the structural properties of nickel oxide clusters. The fragmentation products were found to vary considerably with size and stoichiometry as well as ionic charge state. In general, cationic clusters favored the collisional loss of molecular O2 while anionic clusters fragmented through the loss of both atomic oxygen and nickel oxide units. Our results provide insight into the effect of ionic charge state on the structure of nickel oxide clusters. Furthermore, we establish how the size and stoichiometry of nickel oxide clusters influences their ability to oxidize CO, an important reaction for environmental pollution abatement.

Charge-exchange processes in a divertor plasma with account for excited particles

International Nuclear Information System (INIS)

Krasheninnikov, S.I.; Lisitsa, V.S.; Pigarov, A.Yu.

1988-01-01

A model describing dynamics of neutral atoms and multicharge ions in tokamak plasma, taking account of cascade excitation effect on charge exchange and ionization processes, is constructed. Dependences of effective rate of processes of proton charge exchange on hydrogen atom and non-resonance helium atom charge exchange on proton and α-particle- on atomic hydrogen on tokamak divertor plasma parameters are calculated. It is shown that H + +He→H-He + charge exchange can make up a notable shave (∼30%) in full helium ionization rate. Accounting for Ge 2+ charge exchange on atomic hydrogen under INTOR reactor divertor plasma conditions can lead to substantial He 2+ →He + conversion and thus increase diverter plate sputtering by helium ions

Gravitational theory in atomic scale units in Dirac cosmology

International Nuclear Information System (INIS)

Davidson, W.

1984-01-01

The implication of Dirac's large numbers hypothesis (LNH) that there are two cosmological space-time metrics, gravitational (E) and atomic (A), is used to formulate the gravitational laws for a general mass system in atomic scale units within such a cosmology. The gravitational laws are illustrated in application to the case of a single spherical mass immersed in the smoothed out expanding universe. The condition is determined for such a metric to apply approximately just outside a typical member of a cosmic distribution of such masses. Conversely, the condition is given when the influence of the universe as a whole can be neglected outside such a mass. In the latter situation, which applies in particular to stars, a Schwarzschild-type metric is derived which incorporates variable G in accordance with the LNH. The dynamics of freely moving particles and photons in such a metric are examined according to the theory and observational tests are formulated. (author)

A study of atomic interaction between suspended nanoparticles and sodium atoms in liquid sodium

International Nuclear Information System (INIS)

Saito, Jun-ichi; Ara, Kuniaki

2010-01-01

A feasibility study of suppression of the chemical reactivity of sodium itself using an atomic interaction between nanoparticles and sodium atoms has been carried out. We expected that the atomic interaction strengthens when the nanoparticle metal is the transition element which has a major difference in electronegativity from sodium. We also calculated the atomic interaction between nanoparticle and sodium atoms. It became clear that the atomic bond between the nanoparticle atom and the sodium atom is larger than that between sodium atoms, and the charge transfer takes place to the nanoparticle atom from the sodium atom. Using sodium with suspended nanoparticles, the fundamental physical properties related to the atomic interaction were investigated to verify the atomic bond. The surface tension of sodium with suspended nanoparticles increased, and the evaporation rate of sodium with suspended nanoparticles also decreased compared with that of sodium. Therefore the presence of the atomic interaction between nanoparticles and sodium was verified from these experiments. Because the fundamental physical property changes by the atomic interaction, we expected changes in the chemical reactivity characteristics. The chemical reaction properties of sodium with suspended nanoparticles with water were investigated experimentally. The released reaction heat and the reaction rate of sodium with suspended nanoparticles were reduced than those of sodium. The influence of the charge state of nanoparticle on the chemical process with water was theoretically investigated to speculate on the cause of reaction suppression. The potential energy in both primary and side reactions changed by the charge transfer, and the free energy of activation of the reaction with water increased. Accordingly, the reaction barrier also increased. This suggests there is a possibility of the reduction in the reaction of sodium by the suspension of nanoparticles. Consequently the possibility of the

Electric vehicle battery charging controller

DEFF Research Database (Denmark)

2016-01-01

The present invention provides an electric vehicle charging controller. The charging controller comprises a first interface connectable to an electric vehicle charge source for receiving a charging current, a second interface connectable to an electric vehicle for providing the charging current...... to a battery management system in the electric vehicle to charge a battery therein, a first communication unit for receiving a charging message via a communication network, and a control unit for controlling a charging current provided from the charge source to the electric vehicle, the controlling at least...... in part being performed in response to a first information associated with a charging message received by the first communication unit...

Ab initio full charge-density study of the atomic volume of α-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu

DEFF Research Database (Denmark)

Vitos, Levente; Kollár, J.; Skriver, Hans Lomholt

1997-01-01

We have used a full charge-density technique based on the linear muffin-tin orbitals method in first-principles calculations of the atomic volumes of the light actinides including Fr, Ra, and Ac in their low-temperature crystallographic phases. The good agreement between the theoretical and exper......We have used a full charge-density technique based on the linear muffin-tin orbitals method in first-principles calculations of the atomic volumes of the light actinides including Fr, Ra, and Ac in their low-temperature crystallographic phases. The good agreement between the theoretical...... and experimental values along the series support the picture of itinerant 5f electronic states in Th to Pu. The increased deviation between theory and experiment found in Np and Pu may be an indication of correlation effects not included in the local density approximation....

A new united atom force field for adsorption of alkenes in zeolites

NARCIS (Netherlands)

Liu, B.; Smit, B.; Rey, F.; Valencia, S.; Calero, S.

2008-01-01

A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we

Atomic masses 1995. The 1995 atomic mass evaluation

International Nuclear Information System (INIS)

Audi, G.; Wapstra, A.H.

1995-01-01

The 1995 atomic mass evaluation by G. Audi and A.H. Wapstra is documented. The resulting data files containing recommended values of atomic masses, obtained by experiment or systematics, and related data such as reaction and separation energies are described. The data files can be obtained through online services from several nuclear data centers or on magnetic tape, free of charge. (author)

Atomic masses 1993. The 1993 atomic mass evaluation

International Nuclear Information System (INIS)

Audi, G.; Wapstra, A.H.

1993-01-01

The 1993 atomic mass evaluation by G. Audi and A.H. Wapstra is documented. The resulting data files containing recommended values of atomic masses, obtained by experiment of systematics, and related data such as reaction and separation energies are described. The data files can be obtained through online services from several nuclear data centers or on magnetic tape, free of charge. (author)

Electron loss process and cross section of multiply charged ions by neutral atoms

International Nuclear Information System (INIS)

Karashima, S.; Watanabe, T.

1985-01-01

The significance of experimental and theoretical results on the electron loss and capture of ions in matter plays an important role in the charge equilibrium problems of fusion plasma physics and of accelerator physics. In the report, we calculate electron stripping cross section by using the binary encounter approximation (BEA). Our treatment of the electron loss process is based on BEA, in which the nucleus of B screened by the surrounding electrons collides with electrons in the ion A sup(q+). The basic approximation in EBA is that the ion interacts with only one electron or nucleus of the target atom at a time. In the calculation for Li sup(2+) + H, we have found that EBA will give approximately reliable results. (Mori, K.)

Diffusion of single Au, Ag and Cu atoms inside Si(111)-(7 × 7) half unit cells: A comparative study

Energy Technology Data Exchange (ETDEWEB)

Liu, Qin [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Department of Physics, The Chinese University of Hong Kong, Shatin, New Territory, Hong Kong (China); Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, Sichuan 621908 (China); Fu, Qiang [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin (Germany); Shao, Xiji; Ma, Xuhang; Wu, Xuefeng [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Wang, Kedong, E-mail: wangkd@sustc.edu.cn [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Xiao, Xudong, E-mail: xdxiao@phy.cuhk.edu.hk [Department of Physics, The Chinese University of Hong Kong, Shatin, New Territory, Hong Kong (China)

2017-04-15

Highlights: • Diffusions of Au, Ag and Cu atoms in the half unit cells of Si(111)-(7×7) have been studied by using a STM-based I-t method. • Despite their similar absorption sites, the diffusion dynamics show obvious differences between Ag and the other two. • Theoretical calculations suggest that different potential energy profiles are responsible for the observed differences. - Abstract: The diffusion behaviors of single Au, Ag and Cu atoms on Si(111)-(7 × 7) half unit cells have been investigated via combining scanning tunneling microscopy and first-principles calculations. Despite the similar adsorption sites between both half unit cells among these elements, the diffusion dynamics show obvious differences between Ag and the other two. Although obvious asymmetry has been found in the diffusion behaviors of Au and Cu atoms in two half unit cells of Si(111)-(7 × 7), the asymmetry behaves in a way different from that of Ag atoms and no dual-time character has been observed for the diffusions of Au and Cu in both half unit cells. Theoretical calculations suggest a different potential energy profile caused by the stronger hybridization between d states of Au (Cu) and Si states make the concept of basin useless for the diffusion of Au and Cu atoms inside the half unit cells of Si(111)-(7 × 7).

Bond charges and electronic charge transfer in ternary semiconductors

International Nuclear Information System (INIS)

Pietsch, U.

1986-01-01

By means of a simple molecule-theoretic model of 'linear superposition of two-electron molecules' the bond charges between nearest neighbours and the effective charges of ions are calculated for ternary zinc-blende structure alloys as well as chalcopyrite semiconductors. Taking into account both, the charge transfer among the ions caused by the differences of electronegativities of atoms used and between the bonds created by the internal stress of the lattice a nearly unvaried averaged bond charge amount of the alloy is found, but rather dramatically changed local bond charge parameters in comparison with the respective values of binary compounds used. This fact should influence the noncentral force interaction in such semiconductors. (author)

Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's.

Science.gov (United States)

Ugur, Ilke; Marion, Antoine; Parant, Stéphane; Jensen, Jan H; Monard, Gerald

2014-08-25

In a first step toward the development of an efficient and accurate protocol to estimate amino acids' pKa's in proteins, we present in this work how to reproduce the pKa's of alcohol and thiol based residues (namely tyrosine, serine, and cysteine) in aqueous solution from the knowledge of the experimental pKa's of phenols, alcohols, and thiols. Our protocol is based on the linear relationship between computed atomic charges of the anionic form of the molecules (being either phenolates, alkoxides, or thiolates) and their respective experimental pKa values. It is tested with different environment approaches (gas phase or continuum solvent-based approaches), with five distinct atomic charge models (Mulliken, Löwdin, NPA, Merz-Kollman, and CHelpG), and with nine different DFT functionals combined with 16 different basis sets. Moreover, the capability of semiempirical methods (AM1, RM1, PM3, and PM6) to also predict pKa's of thiols, phenols, and alcohols is analyzed. From our benchmarks, the best combination to reproduce experimental pKa's is to compute NPA atomic charge using the CPCM model at the B3LYP/3-21G and M062X/6-311G levels for alcohols (R(2) = 0.995) and thiols (R(2) = 0.986), respectively. The applicability of the suggested protocol is tested with tyrosine and cysteine amino acids, and precise pKa predictions are obtained. The stability of the amino acid pKa's with respect to geometrical changes is also tested by MM-MD and DFT-MD calculations. Considering its strong accuracy and its high computational efficiency, these pKa prediction calculations using atomic charges indicate a promising method for predicting amino acids' pKa in a protein environment.

Line-emission cross sections for the charge-exchange reaction between fully stripped carbon and atomic hydrogen in tokamak plasma

International Nuclear Information System (INIS)

Ida, K.; Kato, T.

1992-01-01

Line-emission cross sections of the charge-exchange reaction between fully stripped carbon and atomic hydrogen are measured in the energy range of 18 - 38 keV/amu in tokamak plasmas. The energy dependence of the emission cross sections for the transition of Δn = 8 - 7 and Δn = 7 - 6 and their ratios are compared with theoretical calculations. (author)

Kinetic energy and charge distributions of multiply charged ions produced by heavy ions and by synchrotron radiation

International Nuclear Information System (INIS)

Levin, J.C.; Biedermann, C.; Cederquist, H.; Liljeby, L.; Short, R.T.; Sellin, I.A.

1989-01-01

This paper contrasts two methods of production of multiply charged ions which may have application in future hot-atom chemistry experiments. Interest in extending the study of ion-atom collisions from MeV to keV to eV energies has grown rapidly in the last decade as previously inaccessible astrophysical, fusion, and spectroscopic problems have been addressed. One of these methods involves highly charged secondary beams formed from ions created in dilute gas samples irradiated by fast (MeV), high-charge-state, heavy ions. The measurements show, however, that such ions often have mean recoil energies two orders of magnitude higher than kinetic energies of ions in similar charge states resulting from vacancy cascades of atomic inner shells photoionized by synchrotron x rays. These results may be applicable to development of a cold source of highly charged ions featuring low energy spread and good angular definition. Results from other laboratories (Grandin et al at Ganil, Ullrich et al in Frankfurt, and Watson et al at Texas A ampersand M) will also be discussed

Atomic nucleus and elementary particles

International Nuclear Information System (INIS)

Zakrzewski, J.

1976-01-01

Negatively charged leptons and hadrons can be incorporated into atomic shells forming exotic atoms. Nucleon resonances and Λ hyperons can be considered as constituents of atomic nuclei. Information derived from studies of such exotic systems enriches our knowledge of both the interactions of elementary particles and of the structure of atomic nuclei. (author)

Many-body theory of charge transfer in hyperthermal atomic scattering

International Nuclear Information System (INIS)

Marston, J.B.; Andersson, D.R.; Behringer, E.R.; Cooper, B.H.; DiRubio, C.A.; Kimmel, G.A.; Richardson, C.

1993-01-01

We use the Newns-Anderson Hamiltonian to describe many-body electronic processes that occur when hyperthermal alkali atoms scatter off metallic surfaces. Following Brako and Newns, we expand the electronic many-body wave function in the number of particle-hole pairs (we keep terms up to and including a single particle-hole pair). We extend their earlier work by including level crossings, excited neutrals, and negative ions. The full set of equations of motion is integrated numerically, without further approximations, to obtain the many-body amplitudes as a function of time. The velocity and work-function dependence of final-state quantities such as the distribution of ion charges and excited atomic occupancies are compared with experiment. In particular, experiments that scatter alkali ions off clean Cu(001) surfaces in the energy range 5--1600 eV constrain the theory quantitatively. The neutralization probability of Na + ions shows a minimum at intermediate velocity in agreement with the theory. This behavior contrasts with that of K + , which shows virtually no neutralization, and with Li + , which exhibits a monotonically increasing neutral fraction with decreasing velocity. Particle-hole excitations are left behind in the metal during a fraction of the collision events; this dissipated energy is predicted to be quite small (on the order of tenths of an electron volt). Indeed, classical trajectory simulations of the surface dynamics account well for the observed energy loss, and thus provide some justification for our truncation of the equations of motion at the single particle-hole pair level. Li + scattering experiments off low work-function surfaces provide qualitative information on the importance of many-body effects. At sufficiently low work function, the negative ions predicted to occur are in fact observed

Progress of highly charged atomic physics at IMP

International Nuclear Information System (INIS)

Ma, X; Zhu, X L; Liu, H P; Li, B; Wei, B R; Sha, S; Cao, S P; Chen, L F; Zhang, S F; Feng, W T; Zhang, D C; Qian, D B

2007-01-01

The progress of atomic physics researches at the Institute of Modern Physics (IMP) is reviewed, covering the studies on ion-atom/molecule collisions, ion-cluster interaction, negative ion formation, state-selective electron capture studied by COLTRIMS, as well as the progress of a new experimental area dedicated for atomic researches at moderate energies, and the advances of the cooler storage rings at the Heavy Ion Research Facility in Lanzhou (HIRFL). New opportunities to study collision dynamics from femto-second to atto-second regime are opened based on the present facilities and the on-going projects

Correlated charge changing ion-atom collisions. Progress report, March 15, 1985-March 14, 1986

International Nuclear Information System (INIS)

Bernstein, E.M.; Tanis, J.A.

1986-04-01

X-ray emission associated with projectile charge-changing events in ion-atom collisions has been used to isolate and investigate excitation, ionization, and charge transfer, as well as combinations of these processes. New measurements were made of K-shell and L-shell resonant transfer and excitation (RTE) for 210 to 300 MeV 20 Ca/sup 10,11+/ + H 2 collisions and 230 to 610 MeV 41 Nb 31+ + H 2 collisions, respectively. Nonresonant transfer and excitation (NTE) was studied for 40 to 160 MeV S 13+ + Ne. Single-electron capture and loss measurements, requiring accel-decel techniques, were made for 2.5 to 200 MeV S 13+ on He. In the case of Ca/sup 16,17,18,19 + / + H 2 collisions the single capture cross cross sections exhibit a nonmonotonic energy dependence which we attribute to RTE. Double-electron capture in single collisions was investigated for S 13+ + He and Ne and Ar 15+ + Ne and the cross sections were found to be 10 to 100 times smaller than the single-capture cross sections. Measured two-electron loss cross sections for Ca/sup q + / ions incident on H 2 vary with charge state and depend strongly on whether L- or K-shell electrons are removed. Measurements of simultaneous projectile excitation and electron loss for several collision systems indicate that K-vacancy production occurs primarily through excitation rather than loss of the 1s electron. 13 refs

Low Energy Charge Transfer for Collisions of Si³⁺ with Atomic Hydrogen

Energy Technology Data Exchange (ETDEWEB)

Bruhns, H. [Columbia University; Kreckel, H. [Columbia University; Savin, D. W. [Columbia University; Seely, D. G. [Albion College; Havener, Charles C [ORNL

2008-01-01

Cross sections of charge transfer for Si{sup 3+} ions with atomic hydrogen at collision energies of {approx} 40-2500 eV/u were carried out using a merged-beam technique at the Multicharged Ion Research Facility at Oak Ridge National Laboratory. The data span an energy range in which both molecular orbital close coupling (MOCC) and classical trajectory Monte Carlo (CTMC) calculations are available. The influence of quantum mechanical effects of the ionic core as predicted by MOCC is clearly seen in our results. However, discrepancies between our experiment and MOCC results toward higher collision energies are observed. At energies above 1000 eV/u good agreement is found with CTMC results.

Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model.

Science.gov (United States)

Wang, Bo; Truhlar, Donald G

2013-02-12

Tuned and balanced redistributed charge schemes have been developed for modeling the electrostatic fields of bonds that are cut by a quantum mechanical-molecular mechanical boundary in combined quantum mechanical and molecular mechanical (QM/MM) methods. First, the charge is balanced by adjusting the charge on the MM boundary atom to conserve the total charge of the entire QM/MM system. In the balanced smeared redistributed charge (BSRC) scheme, the adjusted MM boundary charge is smeared with a smearing width of 1.0 Å and is distributed in equal portions to the midpoints of the bonds between the MM boundary atom and the MM atoms bonded to it; in the balanced redistributed charge-2 (BRC2) scheme, the adjusted MM boundary charge is distributed as point charges in equal portions to the MM atoms that are bonded to the MM boundary atom. The QM subsystem is capped by a fluorine atom that is tuned to reproduce the sum of partial atomic charges of the uncapped portion of the QM subsystem. The new aspect of the present study is a new way to carry out the tuning process; in particular, the CM5 charge model, rather than the Mulliken population analysis applied in previous studies, is used for tuning the capping atom that terminates the dangling bond of the QM region. The mean unsigned error (MUE) of the QM/MM deprotonation energy for a 15-system test suite of deprotonation reactions is 2.3 kcal/mol for the tuned BSRC scheme (TBSRC) and 2.4 kcal/mol for the tuned BRC2 scheme (TBRC2). As was the case for the original tuning method based on Mulliken charges, the new tuning method performs much better than using conventional hydrogen link atoms, which have an MUE on this test set of about 7 kcal/mol. However, the new scheme eliminates the need to use small basis sets, which can be problematic, and it allows one to be more consistent by tuning the parameters with whatever basis set is appropriate for applications. (Alternatively, since the tuning parameters and partial charges

Bond index: relation to second-order density matrix and charge fluctuations

International Nuclear Information System (INIS)

Giambiagi, M.S. de; Giambiagi, M.; Jorge, F.E.

1985-01-01

It is shown that, in the same way as the atomic charge is an invariant built from the first-order density matrix, the closed-shell generalized bond index is an invariant associated with the second-order reduced density matrix. The active charge of an atom (sum of bond indices) is shown to be the sum of all density correlation functions between it and the other atoms in the molecule; similarly, the self-charge is the fluctuation of its total charge. (Author) [pt

Proposal for inclusion of topics of particle physics integrated electric charge through a potentially meaningful teaching units

Directory of Open Access Journals (Sweden)

Lisiane Barcellos Calheiro

2014-03-01

Full Text Available In this article the results of the analysis of free and concept maps produced are presented from the application and evaluation of a Potentially Meaningful Teaching Units – PMTU, which is a teaching sequence based on various learning theories and seeks to promote meaningful student learning. Presents, in this work, part of a research Masters in Science Education which deals with the inclusion of topics of particle physics integrated with traditional content of the third year of high school. It was implemented in a third grade high school class of a State School in Santa Maria, Rio Grande do Sul, and Brazil. The PMTU aimed to address in an integrated manner threads for Particle Physics and Electronics. A didactic sequence that integrated the topics of electric charge, atomic models, elementary particles, quantization and process electrification was applied. Such integration aimed at stimulating the interest on topics related to Modern and Contemporary Physics. It was developed using PMTU activities that aimed at promoting meaningful learning and knowledge construction in the classroom, Since the topics involved were quite complex, this made their integration a real challenge to the high school teachers, and resulted in changes in their teaching practices. Research showed that the inclusion of topics on physics of elementary particles the and electricity, through Potentially Meaningful Teaching Units, show satisfactory results in the students’ learning.

Charge-state-distributions of foil-excited heavy Rydberg atoms

International Nuclear Information System (INIS)

Faibis, A.; Kanter, E.P.; Koenig, W.; Zabransky, B.J.

1985-01-01

Studies of foil-excited fast (MeV/amu) heavy ions have demonstrated large yields of high Rydberg atoms formed in such beams. Further experiments have suggested a strong target-thickness dependence of the yields of such atoms. These results have been puzzling in view of the supposed short mean free paths of such atoms in solids. In an effort to better understand these results, the authors have measured the yields of Rydberg atoms (napprox.100-200) in foil-excited 32 S ions at an incident energy of 125 MeV

Multiagent-Based Distributed State of Charge Balancing Control for Distributed Energy Storage Units in AC Microgrids

DEFF Research Database (Denmark)

Li, Chendan; Coelho, Ernane Antônio Alves; Dragicevic, Tomislav

2017-01-01

In this paper, a multiagent-based distributed control algorithm has been proposed to achieve state of charge (SoC) balance of distributed energy storage (DES) units in an ac microgrid. The proposal uses frequency scheduling instead of adaptive droop gain to regulate the active power. Each DES unit...

The production and investigation of cold antihydrogen atoms

International Nuclear Information System (INIS)

Pittner, H.

2005-04-01

This work reports on experiments in which antihydrogen atoms have been produced in cryogenic Penning traps from antiproton and positron plasmas by two different methods and on experiments that have been carried out subsequently in order to investigate the antihydrogen atoms. By the first method antihydrogen atoms have been formed during the process of positron cooling of antiprotons in so called nested Penning traps and detected via a field ionization method. A measurement of the state distribution has revealed that the antihydrogen atoms are formed in highly excited states. This suggests along with the high production rate that the antihydrogen atoms are formed by three-body recombination processes and subsequent collisional deexcitations. However current theory cannot yet account for the measured state distribution. Typical radii of the detected antihydrogen atoms lie in the range between 0.4 μm and 0.15 μm. The deepest bound antihydrogen atoms have radii below 0.1 μm.The kinetic energy of the weakest bound antihydrogen atoms has been measured to about 200 meV. By the second method antihydrogen atoms have been synthesized in charge-exchange processes. Lasers are used to produce a Rydberg cesium beam within the cryogenic Penning trap that collides with trapped positrons so that Rydberg positronium atoms are formed via charge-exchange reactions. The Rydberg positronium atoms that collide with nearby stored antiprotons form antihydrogen atoms in charge-exchange reactions. So far, 14±4 antihydrogen atoms have been detected background-free via a field-ionization method. The antihydrogen atoms produced via the two-step charge-exchange mechanism are expected to have a temperature of 4.2 K, the temperature of the antiprotons from which they are formed

Muon transfer from muonic hydrogen to heavier atoms; Transfert de charge muonique

Energy Technology Data Exchange (ETDEWEB)

Dupays, A

2004-06-01

This work concerns muon transfer from muonic hydrogen to heavier atoms. Recently, a method of measurement of the hyperfine structure of ground-state muonic hydrogen based on the collision energy dependence of the muon transfer rate to oxygen has been proposed. This proposal is based on measurements which where performed at the Paul Scherrer Institute in the early nineties which indicate that the muon transfer from muonic hydrogen to oxygen increases by a factor of 4 going from thermal to 0.12 eV energies. The motivation of our calculations was to confirm this behaviour. To study the collision energy dependence of the muon transfer rate, we have used a time-independent close-coupling method. We have set up an hyperspherical elliptic formalism valid for nonzero total angular momentum which allows accurate computations of state-to-state reactive and charge exchange processes. We have applied this formalism to muon-transfer process to oxygen and neon. The comparison with experimental results is in both cases excellent. Finally, the neon transfer rate dependence with energy suggests to use neon instead of oxygen to perform a measurement of the hyperfine structure of muonic hydrogen. The results of accurate calculations of the muon transfer rates from muonic protium and deuterium atoms to nitrogen, oxygen and neon are also reported. Very good agreement with measured rates is obtained and for the three systems, the isotopic effect is perfectly reproduced. (author)

Point charges optimally placed to represent the multipole expansion of charge distributions.

Directory of Open Access Journals (Sweden)

Ramu Anandakrishnan

Full Text Available We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance 2x the extent of the charge distribution--the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom, is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å is half that of the point multipole expansion up to the octupole

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

Science.gov (United States)

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.

Nuclear moments and isotopic variation of the mean square charge radii of strontium nuclei by atomic beam laser spectroscopy

International Nuclear Information System (INIS)

Chongkum, S.

1987-10-01

Hyperfine structure and optical isotope shift measurements have been performed on a series of stable and radioactive strontium isotopes (A = 80 to 90), including two isomers 85m and 87m. The spectroscopy applied continuous wave dye laser induced fluorescence of free atoms at λ=293.2 nm in a well collimated atomic beam. The 293.2 nm ultraviolet light was generated by frequency doubling the output of a dye laser in either a temperature tuned Ammonium Dihydrogen Arsenate (ADA) crystal or an angle tuned Lithium Iodate crystal. A special radio frequency (rf) technique was used to tune the dye laser frequency with long term stability. Radioactive Sr isotopes were produced either by neutron capture of stable strontium or by (α,xn) reactions from krypton gas. The samples were purified by an electromagnetic mass separator and their sizes were of order 100 pg, which corresponds to 10 11 atoms. The observed results of the hyperfine structure components are evaluated in terms of nuclear magnetic dipole moments and electric quadrupole moments. Changes in mean square charge radii of strontium nuclei which were extracted from the isotope shift measurements, exhibit a distinct shell effect at the neutron magic number N=50. The experimental data are analysed and compared with some theoretical nuclear model predictions. The strong increase of the nuclear charge radii with decreasing neutron number of isotopes below N=50 is in agreement with the variation of the mean square deformation extracted from measured B(E2) values. (orig.) [de

Charge states of ions, and mechanisms of charge ordering transitions

Science.gov (United States)

Pickett, Warren E.; Quan, Yundi; Pardo, Victor

2014-07-01

To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2Mn+→M(n+1)+ + M(n-1)+, we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationic occupations of the actual (not formal) charge, and work to reconcile the conundrums that arise. We establish that several of the clearest cases of charge ordering transitions involve no disproportion (no charge transfer between the cations, and hence no charge ordering), and that the experimental data used to support charge ordering can be accounted for within density functional-based calculations that contain no charge transfer between cations. We propose that the charge state picture retains meaning and importance, at least in many cases, if one focuses on Wannier functions rather than atomic orbitals. The challenge of modeling charge ordering transitions with model Hamiltonians isdiscussed.

Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance

International Nuclear Information System (INIS)

Sattonnay, G; Tétot, R

2014-01-01

Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd 2 Ti 2 O 7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd 2 Zr 2 O 7 . Therefore, the defect stability in A 2 B 2 O 7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd 2 Ti 2 O 7 amorphization induced by irradiation. (paper)

Atomic physics with highly charged ions

International Nuclear Information System (INIS)

Richard, P.

1991-08-01

This report discusses: One electron outer shell processes in fast ion-atom collisions; role of electron-electron interaction in two-electron processes; multi-electron processes at low energy; multi-electron processes at high energy; inner shell processes; molecular fragmentation studies; theory; and, JRM laboratory operations

Atoms, radiation, and radiation protection

International Nuclear Information System (INIS)

Turner, J.E.

1986-01-01

This book describes basic atomic and nuclear structure, the physical processes that result in the emission of ionizing radiations, and external and internal radiation protection criteria, standards, and practices from the standpoint of their underlying physical and biological basis. The sources and properties of ionizing radiation-charged particles, photons, and neutrons-and their interactions with matter are discussed in detail. The underlying physical principles of radiation detection and systems for radiation dosimetry are presented. Topics considered include atomic physics and radiation; atomic structure and radiation; the nucleus and nuclear radiation; interaction of heavy charged particles with matter; interaction of beta particles with matter; phenomena associated with charged-particle tracks; interaction of photons with matter; neutrons, fission and criticality; methods of radiation detection; radiation dosimetry; chemical and biological effects of radiation; radiation protection criteria and standards; external radiation protection; and internal dosimetry and radiation protection

Production of antihydrogen via double charge exchange

Energy Technology Data Exchange (ETDEWEB)

Muellers, Andreas

2013-02-01

Spectroscopy of the 1S-2S transition of antihydrogen confined in a neutral atom trap and comparison with the equivalent spectral line in hydrogen will provide an accurate test of CPT symmetry and the first one in a mixed baryon-lepton system. Also, with neutral antihydrogen atoms, the gravitational interaction between matter and antimatter can be tested unperturbed by the much stronger Coulomb forces. Antihydrogen is regularly produced at CERN's Antiproton Decelerator by three-body-recombination (TBR) of one antiproton and two positrons. The method requires injecting antiprotons into a cloud of positrons, which raises the average temperature of the antihydrogen atoms produced way above the typical 0.5 K trap depths of neutral atom traps. Therefore only very few antihydrogen atoms can be confined at a time. Precision measurements, like laser spectroscopy, will greatly benefit from larger numbers of simultaneously trapped antihydrogen atoms. Therefore, the ATRAP collaboration developed a different production method that has the potential to create much larger numbers of cold, trappable antihydrogen atoms. Positrons and antiprotons are stored and cooled in a Penning trap in close proximity. Laser excited cesium atoms collide with the positrons, forming Rydberg positronium, a bound state of an electron and a positron. The positronium atoms are no longer confined by the electric potentials of the Penning trap and some drift into the neighboring cloud of antiprotons where, in a second charge exchange collision, they form antihydrogen. The antiprotons remain at rest during the entire process, so much larger numbers of trappable antihydrogen atoms can be produced. Laser excitation is necessary to increase the efficiency of the process since the cross sections for charge-exchange collisions scale with the fourth power of the principal quantum number n. This method, named double charge-exchange, was demonstrated by ATRAP in 2004. Since then, ATRAP constructed a new

Production of antihydrogen via double charge exchange

International Nuclear Information System (INIS)

Muellers, Andreas

2013-01-01

Spectroscopy of the 1S-2S transition of antihydrogen confined in a neutral atom trap and comparison with the equivalent spectral line in hydrogen will provide an accurate test of CPT symmetry and the first one in a mixed baryon-lepton system. Also, with neutral antihydrogen atoms, the gravitational interaction between matter and antimatter can be tested unperturbed by the much stronger Coulomb forces. Antihydrogen is regularly produced at CERN's Antiproton Decelerator by three-body-recombination (TBR) of one antiproton and two positrons. The method requires injecting antiprotons into a cloud of positrons, which raises the average temperature of the antihydrogen atoms produced way above the typical 0.5 K trap depths of neutral atom traps. Therefore only very few antihydrogen atoms can be confined at a time. Precision measurements, like laser spectroscopy, will greatly benefit from larger numbers of simultaneously trapped antihydrogen atoms. Therefore, the ATRAP collaboration developed a different production method that has the potential to create much larger numbers of cold, trappable antihydrogen atoms. Positrons and antiprotons are stored and cooled in a Penning trap in close proximity. Laser excited cesium atoms collide with the positrons, forming Rydberg positronium, a bound state of an electron and a positron. The positronium atoms are no longer confined by the electric potentials of the Penning trap and some drift into the neighboring cloud of antiprotons where, in a second charge exchange collision, they form antihydrogen. The antiprotons remain at rest during the entire process, so much larger numbers of trappable antihydrogen atoms can be produced. Laser excitation is necessary to increase the efficiency of the process since the cross sections for charge-exchange collisions scale with the fourth power of the principal quantum number n. This method, named double charge-exchange, was demonstrated by ATRAP in 2004. Since then, ATRAP constructed a new combined

Joint General Atomic-TAERF fusion program

Energy Technology Data Exchange (ETDEWEB)

Kerst, D W [John Jay Hopkins Laboratory for Pure and Applied Science, General Atomic Division of General Dynamics Corporation, San Diego, CA (United States)

1958-07-01

The experimental work has consisted of several parts: the study of charge exchange in hydrogen ionic and atomic collisions, the study of some linear pinch discharge systems with high stabilizing axial magnetic fields, developments on a small scale for a large toroidal geometry, and experiments with various diagnostic methods, including electrical, optical, and shock-tube methods. The experiments on atomic collisions have consisted of measurements of cross sections for the ionization, the excitation of Lyman-alpha radiation, and elastic scattering for the case of electron bombardment. In addition, charge-exchange cross sections between deuterons and deuterium atoms have been measured. The calculations of Dalgarno and Yadav, using a perturbed stationary-state approximation are close to the experimental results which show a very large cross section for charge exchange.

A fully relativistic approach for calculating atomic data for highly charged ions

Energy Technology Data Exchange (ETDEWEB)

Zhang, Hong Lin [Los Alamos National Laboratory; Fontes, Christopher J [Los Alamos National Laboratory; Sampson, Douglas H [PENNSYLVANIA STATE UNIV

2009-01-01

We present a review of our fully relativistic approach to calculating atomic data for highly charged ions, highlighting a research effort that spans twenty years. Detailed discussions of both theoretical and numerical techniques are provided. Our basic approach is expected to provide accurate results for ions that range from approximately half ionized to fully stripped. Options for improving the accuracy and range of validity of this approach are also discussed. In developing numerical methods for calculating data within this framework, considerable emphasis is placed on techniques that are robust and efficient. A variety of fundamental processes are considered including: photoexcitation, electron-impact excitation, electron-impact ionization, autoionization, electron capture, photoionization and photorecombination. Resonance contributions to a variety of these processes are also considered, including discussions of autoionization, electron capture and dielectronic recombination. Ample numerical examples are provided in order to illustrate the approach and to demonstrate its usefulness in providing data for large-scale plasma modeling.

On the bosonic atoms

Science.gov (United States)

Amusia, M. Ya.; Chernysheva, L. V.

2018-01-01

We investigate ground state properties of atoms, in which substitute fermions - electrons by bosons, namely π --mesons. We perform some calculations in the frame of modified Hartree-Fock (HF) equation. The modification takes into account symmetry, instead of anti-symmetry of the pair identical bosons wave function. The modified HF approach thus enhances (doubles) the effect of self-action for the boson case. Therefore, we accordingly modify the HF equations by eliminating the self-action terms "by hand". The contribution of meson-meson and meson-nucleon non-Coulomb interaction is inessential at least for atoms with low and intermediate nuclear charge, which is our main subject. We found that the binding energy of pion negative ions A π - , pion atoms A π , and the number of extra bound pions ΔN π increases with the growth of nuclear charge Z. For e.g. Xe ΔN π = 4. As an example of a simple process with a pion atom, we consider photoionization that differs essentially from that for electron atoms. Namely, it is not monotonic decreasing from the threshold but has instead a prominent maximum above threshold. We study also elastic scattering of pions by pion atoms.

Infrared intensities and charge mobility in hydrogen bonded complexes

Energy Technology Data Exchange (ETDEWEB)

Galimberti, Daria; Milani, Alberto; Castiglioni, Chiara [Dipartimento di Chimica, Materiali e Ingegneria Chimica “Giulio Natta,” Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

2013-08-21

The analytical model for the study of charge mobility in the molecules presented by Galimberti et al.[J. Chem. Phys. 138, 164115 (2013)] is applied to hydrogen bonded planar dimers. Atomic charges and charge fluxes are obtained from density functional theory computed atomic polar tensors and related first derivatives, thus providing an interpretation of the IR intensity enhancement of the X–H stretching band observed upon aggregation. Our results show that both principal and non-principal charge fluxes have an important role for the rationalization of the spectral behavior; moreover, they demonstrate that the modulation of the charge distribution during vibrational motions of the –XH⋯Y– fragment is not localized exclusively on the atoms directly involved in hydrogen bonding. With these premises we made some correlations between IR intensities, interaction energies, and charge fluxes. The model was tested on small dimers and subsequently to the bigger one cytosine-guanine. Thus, the model can be applied to complex systems.

Radial plasma profile and neutron yield in an adiabatic trap with fast atom injection

International Nuclear Information System (INIS)

Panov, D.A.

1988-01-01

Radial profiles of ion densities depending on two dimensionless parameters, which values are determined by the trap, plasma and injected beam parameters are found in dimensionless units for a plasma generated by fast atom injection in an adiabatic trap. The calculated profiles are used for determining the neutron yield. Simple approximated dimensional relations permitting to estimate quickly neutron yield, required injection power, flux of charge exchange atoms on the wall around the plasma in a wide energy range of injected atoms, trap field modulud, injection angle, trap radius and length are determined. The energetic efficiency of neutron production is estimated and it is shown that it grows with the injection energy. 7 refs.; 7 figs

Electrostatic atomization--Experiment, theory and industrial applications

Science.gov (United States)

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.

Third Semiannual Report to the Congress by the United States Atomic Energy Commission, February 2, 1948

Energy Technology Data Exchange (ETDEWEB)

Lilienthal, David E.; Bacher, Robert F.; Pike, Sumner T.; Strauss, Lewis L.; Waymack, William W.

1948-02-02

The document includes the letter of submittal and the third semiannual report. These reports are called for pursuant to Section 17 of the Atomic Energy Act of 1946. The letter of submittal was titled ''Letter from the Chairman and Members of the United States Atomic Energy Commission transmitting pursuant to law the third semiannual report of the Atomic Energy Commission''. It was authored by David E. Lilienthal, Chairman, and Robert F. Bacher, Sumner T. Pike, Lewis L. Strauss, and William W. Waymack of the AEC.

President Johnson's statement;8 December 1953 - 8 December 1963. Atomic co-operation in the United Nations

Energy Technology Data Exchange (ETDEWEB)

NONE

1964-01-15

Fill text: On the tenth anniversary of President Eisenhower's proposal. President Johnson reaffirmed support for that policy. He said: Ten years ago today. President Eisenhower appeared before the General Assembly of the United Nations and made the following pledge: 'The coming months will be fraught with fateful decisions. to the making of these fateful decisions the United States pledges before you - and therefore before the world - its determination to help solve the fearful atomic dilemma - to devote its entire heart and mind to find the way by which the miraculous inventiveness of man shall not be dedicated to his death, but consecrated to his life.' In his address President Eisenhower also proposed the establishment of an international atomic The International Atomic Energy Agency became an institutional reality in 1957, when the first General Conference met with 56 members. It now has 83 members, and a further five nations will become members as soon as statutory formalities are completed. The activity on the part of the Agency during these six years has gradually expanded, although it has fallen short of earlier hopes in certain areas. Time and patience, however, have been required and 1963 foreshadows further progress. Ten years after the proposal of the idea, scientists and statesmen can look back and be gratified that a contribution has been made to international understanding. Scientists and statesmen can look ahead, hopefully, to a future of increasing activity in this special agency to develop co-operation and agreement in the field of atomic energy agency which would help channel into peaceful pursuits the scientific and material resources which had been created primarily for military purposes, and noted that such an agency could serve as a vehicle to advance the use of the atom for the peaceful pursuits of mankind. The International Atomic Energy Agency has assumed an essential and natural role in the international development of atomic energy. In

Proposal for making a beam of antihydrogen by two charge exchange events

International Nuclear Information System (INIS)

Robicheaux, F

2010-01-01

We have performed calculations of two successive charge transfers in a geometry that could generate a beam of antihydrogen atoms (H-bar) or reliably produce cold H-bar without having to reach extremely cold plasma temperatures. The basic idea is similar to that proposed by Hessels et al (1998 Phys. Rev. A 57 1668) except that the order of the charge transfers is reversed. A beam of highly-excited (Rydberg) Cs atoms passes through an antiproton (p-bar) plasma where a charge transfer can take place; the result is an exotic Rydberg atom (Cs + ion and a bound p-bar) which has approximately the original velocity of the Cs atom since the Cs + mass is much greater than that of the p-bar. This exotic Rydberg atom travels into a positron plasma where a second charge exchange gives antihydrogen (H-bar). The velocity distribution of the resulting H-bar is directly related to the original velocity of the Rydberg Cs atom. The binding energy of the H-bar is roughly that of the original Cs Rydberg atom; thus, the starting state of the H-bar can be controlled by choosing the initial state of the Cs atom. Because the p-barCs + binding energy can be controlled in the charge transfer, this first step, by itself, could be of interest to the exotic atom community.

From heavy ions to exotic atoms

OpenAIRE

Indelicato, Paul; Trassinelli, Martino

2005-01-01

We review a number of experiments and theoretical calculations on heavy ions and exotic atoms, which aim at providing informations on fundamental interactions. Among those are propositions of experiments for parity violation measurements in heavy ions and high-precision mesurements of He-like transition energies in highly charged ions. We also describe recent experiments on pionic atoms, that make use of highly-charged ion transitions to obtain accurate measurements of strong interaction shif...

An improved limit on the charge of antihydrogen from stochastic acceleration

CERN Document Server

Ahmadi, 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

2016-01-01

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...

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

Science.gov (United States)

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

Charge equilibrium processes of energetic incident ions and their range

International Nuclear Information System (INIS)

Kawagoshi, Hiroshi; Karashima, Shosuke; Watanabe, Tsutomu.

1984-01-01

The charge state of energetic ions passing through a certain matter is varied by charge-exchange processes. A rate equation for charge fraction is given by using electron loss and capture cross sections in collision with a target atom under idealized condition. We solved the rate equation of the charge-exchange process of a single electron in a form of linear coupled differential equation. Our calcuiation for the range of ion were carried out for He, Ne and Ar ions passing through an atomic hydrogen gas target. We discuss the charge states of the projectile in relation to a local charge balance consituting a state of charge equilibrium in the target. (author)

An experimental limit on the charge of antihydrogen

CERN Document Server

Amole, C; 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.

KOP program for calculating cross sections of neutron and charged particle interactions with atomic nuclei using the optical model

International Nuclear Information System (INIS)

Grudzevich, O.D.; Zelenetskij, A.V.; Pashchenko, A.B.

1986-01-01

The last version of the KOP program for calculating cross sections of neutron and charged particle interaction with atomic nuclei within the scope of the optical model is described. The structure and program organization, library of total parameters of the optical potential, program identificators and peculiarities of its operation, input of source data and output of calculational results for printing are described in detail. The KOP program is described in Fortran- and adapted for EC-1033 computer

Section of Atomic Collisions

International Nuclear Information System (INIS)

Berenyi, D.; Biri, S.; Gulyas, L.; Juhasz, Z.; Kover, A.; Orban, A.; Palinkas, J.; Papp, T.; Racz, R.; Ricz, S.

2009-01-01

The Section of Atomic Collisions is a research unit with extended activity in the field of atomic and molecular physics. Starting from the study of atomic processes at the beamlines of nuclear physics accelerators in the seventies, our research community became one of the centers of fundamental research in Atomki. We also have a strong connection to materials sciences especially along the line of electron and ion spectroscopy methods. Our present activity covers a wide range of topics from atomic collision mechanisms of fundamental interest, to the complex interactions of electrons, ions, photons and antiparticles with atoms, molecules, surfaces, and specific nanostructures. In the last few years, an increasing fraction of our present topics has become relevant for applications, e.g., molecular collision studies for the radiation therapy methods of tumors, or ion-nanostructure interactions for the future construction of small ion-focusing elements. Our section belongs to the Division of Atomic Physics. The other unit of the Division is the Section of Electron Spectroscopy and Materials Sciences. There are traditionally good connections and a strong collaboration between the groups of the two sections in many fields. From the very beginning of our research work in atomic collisions, external collaborations were of vital importance for us. We regularly organize international workshops in the field of fast ion-atom collisions and related small conferences in Debrecen from 1981. Recently, we organized the Conference on Radiation Damage in Biomolecular Systems (RADAM 2008, Debrecen), and coorganized the Conference on Elementary Processes in Atomic Systems (CEPAS 2008, Cluj). We have access to several large scale facilities in Europe within the framework of formal and informal collaborations. The next themes are in this article: Forward electron emission from energetic atomic collisions; Positron-atom collisions; Photon-atom interactions; Interference effects in electron

Relativistic calculations of screening parameters and atomic radii of neutral atoms

Science.gov (United States)

Guerra, M.; Amaro, P.; Santos, J. P.; Indelicato, P.

2017-09-01

Calculations of the effective nuclear charge for elements with 1 ≤ Z ≤ 118 have been performed in a Dirac-Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.

Scanning tunneling microscopy of atoms and charge density waves in 1T-TaS2, 1T-TaSe2 and 1T-VSe2

International Nuclear Information System (INIS)

Slough, G.; Giambattista, B.; Johnson, A.; McNairy, W.W.; Coleman, R.V.

1988-01-01

The layer structure dichalcogenide materials TaS 2 and TaSe 2 grow in several different phases depending on the coordination between the Ta and chalcogenide atoms and the number of three layer sandwiches per unit cell. The 1T phase has octahedral coordination between the Ta and chalcogenide atoms and has one three layer sandwich per unit cell. The high temperature Fermi surfaces (FSs) of the 1T phase Ta based materials exhibit a favorable nesting condition and undergo a charge-density-wave (CDW) transition at temperatures well above room temperature. At low temperatures the CDWs form a √13 /ovr string/a /times/ √13 a commensurate superlattice. STM scans on the 1T phases confirm the presence of an extremely strong CDW modulation inducing z-deflections in the constant current mode of anomalously large values. 1T-VSe 2 is also a member of the VB layer structure dichalcogenide group and band structure calculations show the high temperatures FS to be similar to that of 1T-TaSe 2 . However, sufficient differences exist such that the CDW formation is quite different. The CDW superlattice is observed to form only below room temperature and locks into a 4/ovr string/a /times/ 4/ovr string/a superlattice below /approximately/80K rather than the √13 /ovr string/a /times/ √13 /ovr string/a one observed in 1T-TaSe 2 . Based on electron and neutron diffraction results on stoichiometric 1T-VSe 2 two phase transitions are detected, a second order transition at 110K and a first order transition at /approximately/80K. 20 figs

Theory of direct scattering of neutral and charged atoms

Science.gov (United States)

Franco, V.

1979-01-01

The theory for direct elastic and inelastic collisions between composite atomic systems formulated within the framework of the Glauber approximation is presented. It is shown that the phase-shift function is the sum of a point Coulomb contribution and of an expression in terms of the known electron-hydrogen-atom and proton-hydrogen-atom phase shift function. The scattering amplitude is reexpressed, the pure Coulomb scattering in the case of elastic collisions between ions is isolated, and the exact optical profile function is approximated by a first-order expansion in Glauber theory which takes into account some multiple collisions. The approximate optical profile function terms corresponding to interactions involving one and two electrons are obtained in forms of Meijer G functions and as a one-dimensional integral, and for collisions involving one or two neutral atoms, the scattering amplitude is further reduced to a simple closed-form expression.

DeVelopment of the high-intensity polarized H- source with proton charge exchange on sodium optically oriented atoms

International Nuclear Information System (INIS)

Zelenskij, A.N.; Kokhanovskij, S.A.

1982-01-01

The results of experimental study on the source of polarized H - ions at polarized electron capture by proton from optically oriented sodium atoms are presented. Circular-polarized dye laser radiation with lamp pumping is used for polarization of highly dense sodium vapors in the pulsed mode. A facility for polarization measurement in the ion source is described. Dependence of the counting rate of metastables for the right and left circular radiation polarization in respect to wave length is presented. The results of measuring the degree of polarization under change of sodium density are revealed. The measurements have disclosed that obtaining of high polarization degree at 20-30% charge exchange effectiveness is possible but large radiation power is required. Use of a dense charge exchange target provides high effectiveness of hte whole polarization process. Yield of polarized H - ions can approach 10 μA/1 mA of the initial proton current

Atomic and molecular data for radiotherapy

International Nuclear Information System (INIS)

1989-05-01

An Advisory Group Meeting devoted solely to review the atomic and molecular data needed for radiotherapy was held in Vienna from 13 to 16 June 1988. The following items as related to the atoms and molecules of human tissues were reviewed: Cross sections differential in energy loss for electrons and other charged particles. Secondary electron spectra, or differential ionization cross sections. Total cross sections for ionization and excitation. Subexcitation electrons. Cross sections for charged-particle collisions in condensed matter. Stopping power for low-energy electrons and ions. Initial yields of atomic and molecular ions and their excited states and electron degradation spectra. Rapid conversion of these initial ions and their excited states through thermal collisions with other atoms and molecules. Track-structure quantities. Other relevant data. Refs, figs and tabs

2S-4S spectroscopy in hydrogen atom: The new value for the Rydberg constant and the proton charge radius

Science.gov (United States)

Kolachevsky, N.; Beyer, A.; Maisenbacher, L.; Matveev, A.; Pohl, R.; Khabarova, K.; Grinin, A.; Lamour, T.; Yost, D. C.; Haensch, T. W.; Udem, Th.

2018-02-01

The core of the "proton radius puzzle" is the discrepancy of four standard deviations between the proton root mean square charge radii (rp) determined from regular hydrogen (H), and the muonic hydrogen atom (μp). We have measured the 2S-4P transition frequency in H, utilizing a cryogenic beam of H and directly demonstrate that quantum interference of neighboring atomic resonances can lead to line shifts much larger than the proton radius discrepancy. Using an asymmetric fit function we obtain rp = 0.8335(95) fm and the Rydberg constant R∞ = 10 973 731.568 076 (96) m-1. The new value for rp is 3.3 combined standard deviations smaller than the latest CODATA value, but in good agreement with the value from μp.

Penning traps with unitary architecture for storage of highly charged ions.

Science.gov (United States)

Tan, Joseph N; Brewer, Samuel M; Guise, Nicholas D

2012-02-01

Penning traps are made extremely compact by embedding rare-earth permanent magnets in the electrode structure. Axially-oriented NdFeB magnets are used in unitary architectures that couple the electric and magnetic components into an integrated structure. We have constructed a two-magnet Penning trap with radial access to enable the use of laser or atomic beams, as well as the collection of light. An experimental apparatus equipped with ion optics is installed at the NIST electron beam ion trap (EBIT) facility, constrained to fit within 1 meter at the end of a horizontal beamline for transporting highly charged ions. Highly charged ions of neon and argon, extracted with initial energies up to 4000 eV per unit charge, are captured and stored to study the confinement properties of a one-magnet trap and a two-magnet trap. Design considerations and some test results are discussed.

Penning traps with unitary architecture for storage of highly charged ions

International Nuclear Information System (INIS)

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

2012-01-01

Penning traps are made extremely compact by embedding rare-earth permanent magnets in the electrode structure. Axially-oriented NdFeB magnets are used in unitary architectures that couple the electric and magnetic components into an integrated structure. We have constructed a two-magnet Penning trap with radial access to enable the use of laser or atomic beams, as well as the collection of light. An experimental apparatus equipped with ion optics is installed at the NIST electron beam ion trap (EBIT) facility, constrained to fit within 1 meter at the end of a horizontal beamline for transporting highly charged ions. Highly charged ions of neon and argon, extracted with initial energies up to 4000 eV per unit charge, are captured and stored to study the confinement properties of a one-magnet trap and a two-magnet trap. Design considerations and some test results are discussed.

Two-Centre Close-Coupling method in charge transfer

Directory of Open Access Journals (Sweden)

Reza Bagheri

2017-09-01

Full Text Available In the present work, the transition matrix elements as well as differential and total scattering cross-sections for positronium formation in Positron-Hydrogen atom collision and hydrogen formation in Positronium-Hydrogen ion collision, through the charge transfer channel by Two-Centre Close-Coupling method up to a first order approximation have been calculated. The charge transfer collision is assumed to be a three-body reaction, while the projectile is a plane wave. Additionally, the hydrogen and positronium atoms are assumed, initially, to be in their ground states. For the case of charge transfer in the scattering of positron by hydrogen atoms, the differential cross sections are plotted for the energy range of 50eV to 10keV, where the Thomas peak is clearly observable. Finally, the total scattering cross-section for the charge transfer in the collision of Positron-Hydrogen and Positronium-Hydrogen ion are plotted as a function of projectile energies and compared with other methods in the literature.

A data processing unit (DPU) for a satellite-borne charge composition experiment

International Nuclear Information System (INIS)

Koga, R.; Blake, J.B.; Chenette, D.L.; Fennell, J.F.; Imamoto, S.S.; Katz, N.; King, C.G.

1985-01-01

A data processing unit (DPU) for use with a charge composition experiment to be flown aboard the VIKING auroral research satellite is described. The function of this experiment is to measure the mass, charge state, energy, and pitch-angle distribution of ions in the earth's high-altitude magnetosphere in the energy range from 50 keV/q to 300 keV/q. In order to be compatible with the spacecraft telemetry limitations, raw sensor data are processed in the DPU using on-board composition analysis and the scalar compression. The design of this DPU is such that it can be readily adapted to a variety of space composition experiments. Special attention was given to the effect of the radiation environment on orbit since a microprocessor and a relatively large number of random access memories (RAMs) comprise a considerable portion of the DPU

Interactions of circular Rydberg atoms with charged particles

International Nuclear Information System (INIS)

Wang, J.

1994-01-01

Recent progress in experimental cross-field techniques has made it possible to produce oriented Rydberg atoms of any angular momentum l within a given n manifold. The largest angular momentum state l max = n - 1 of a given n manifold is of particular interest because of its semiclassical properties for n much-gt 1. The corresponding classical Kepler orbit is circular with highly localized phase space distribution. The circular Rydberg atoms afford the opportunity to study various interactions in the semiclassical regime. The authors report electron capture from circular Rydberg atoms by protons and positrons at speeds comparable to the electron orbital speed. They find orientation dependent, novel peak structures for both protons and positrons in the angular scattering of the particles. The structures may be understood in terms of quasi Thomas double scattering mechanism for capture. Other related aspects including final state population and orientation indulged scattering asymmetry will also be discussed

Coherent radiation from atoms and a channeled particle

International Nuclear Information System (INIS)

Epp, V.; Sosedova, M.A.

2013-01-01

Highlights: ► Impact of coherent atoms vibrations on radiation of a channeled particle is studied. ► Resonant amplification of atomic radiation is possible under certain conditions. ► Radiation of vibrating atoms forms an intense narrow peak in angular distribution. ► Radiation of atoms on resonance conditions is higher than that of channeled particle. -- Abstract: A new mechanism of radiation emitted at channeling of a relativistic charged particle in a crystal is studied. The superposition of coherent radiation from atoms, which are excited to vibrate in the crystal lattice by a channeled charged particle, with the ordinary channeling radiation is considered. It is shown that the coherent radiation from a chain of oscillating atoms forms a resonance peak on the tail of radiation emitted by the channeled particle

Charge migration and charge transfer in molecular systems

Directory of Open Access Journals (Sweden)

Hans Jakob Wörner

2017-11-01

Full Text Available The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of research. An important recent impetus comes from the ability to resolve ever faster temporal events, down to the attosecond time scale. Such a high temporal resolution now offers the possibility to unravel the most elementary quantum dynamics of both electrons and nuclei that participate in the complex process of charge transfer. This review covers recent research that addresses the following questions. Can we reconstruct the migration of charge across a molecule on the atomic length and electronic time scales? Can we use strong laser fields to control charge migration? Can we temporally resolve and understand intramolecular charge transfer in dissociative ionization of small molecules, in transition-metal complexes and in conjugated polymers? Can we tailor molecular systems towards specific charge-transfer processes? What are the time scales of the elementary steps of charge transfer in liquids and nanoparticles? Important new insights into each of these topics, obtained from state-of-the-art ultrafast spectroscopy and/or theoretical methods, are summarized in this review.

Fast Atom Ionization in Strong Electromagnetic Radiation

Science.gov (United States)

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.

Electrostatic atomization emdash Experiment, theory and industrial applications

International Nuclear Information System (INIS)

Okuda, H.; Kelly, A.J.

1996-01-01

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. copyright 1996 American Institute of Physics

Clarifying atomic weights: A 2016 four-figure table of standard and conventional atomic weights

Science.gov (United States)

Coplen, Tyler B.; Meyers, Fabienne; Holden, Norman E.

2017-01-01

To indicate that atomic weights of many elements are not constants of nature, in 2009 and 2011 the Commission on Isotopic Abundances and Atomic Weights (CIAAW) of the International Union of Pure and Applied Chemistry (IUPAC) replaced single-value standard atomic weight values with atomic weight intervals for 12 elements (hydrogen, lithium, boron, carbon, nitrogen, oxygen, magnesium, silicon, sulfur, chlorine, bromine, and thallium); for example, the standard atomic weight of nitrogen became the interval [14.00643, 14.00728]. CIAAW recognized that some users of atomic weight data only need representative values for these 12 elements, such as for trade and commerce. For this purpose, CIAAW provided conventional atomic weight values, such as 14.007 for nitrogen, and these values can serve in education when a single representative value is needed, such as for molecular weight calculations. Because atomic weight values abridged to four figures are preferred by many educational users and are no longer provided by CIAAW as of 2015, we provide a table containing both standard atomic weight values and conventional atomic weight values abridged to four figures for the chemical elements. A retrospective review of changes in four-digit atomic weights since 1961 indicates that changes in these values are due to more accurate measurements over time or to the recognition of the impact of natural isotopic fractionation in normal terrestrial materials upon atomic weight values of many elements. Use of the unit “u” (unified atomic mass unit on the carbon mass scale) with atomic weight is incorrect because the quantity atomic weight is dimensionless, and the unit “amu” (atomic mass unit on the oxygen scale) is an obsolete term: Both should be avoided.

Charge-transfer cross sections of H+ ions in collisions with noble gas atoms in the energy range below 4.0 keV

International Nuclear Information System (INIS)

Kusakabe, Toshio; Sakaue, Hiroyuki A.; Tawara, Hiroyuki

2011-01-01

Charge-transfer cross sections in collisions of H + ions with the ground state He, Ar, Kr, and Xe atoms have been measured in the energy range below 4.0 keV with the initial growth rate method. These observed cross sections are also compared with previously published experimental data and theoretical predictions. In the He and Ar targets, it is found that some previous experimental data deviate significantly from the present observed cross sections as the collision energy decreases. It has been found that in the Kr and Xe targets, the energy dependence of the present observed cross sections behaves as “near-resonant” charge transfer. (author)

Dependence of anti W on the charge of heavy ions

International Nuclear Information System (INIS)

Varma, M.N.; Baum, J.J.

1977-10-01

Anti W values (average energy required to form an ion pair) were determined for 35 Cl ions in nitrogen and tissue-equivalent gas. These values were compared to previously reported anti W values for oxygen ions and alpha particles in the same media. This comparison was made at two specific values of energy per atomic mass unit of the incident ions. At an energy of 2.57 MeV/amu, the comparison shows anti W is 12% and 10% higher for oxygen ions in tissue-equivalent and nitrogen gas, respectively, relative to alpha particle anti W. At an energy of 0.77 MeV/amu, a similar comparison shows anti W is 20% higher for 35 Cl ions and 12% higher for 16 O ions in tissue-equivalent gas; and 13% and 10% higher, respectively, in nitrogen gas, relative to alpha particle anti W. These results indicate that anti W values depend not only on the energy per atomic mass unit of heavy ions but also on their charge

Scattering amplitudes and static atomic correction factors for the composition-sensitive 002 reflection in sphalerite ternary III-V and II-VI semiconductors.

Science.gov (United States)

Schowalter, M; Müller, K; Rosenauer, A

2012-01-01

Modified atomic scattering amplitudes (MASAs), taking into account the redistribution of charge due to bonds, and the respective correction factors considering the effect of static atomic displacements were computed for the chemically sensitive 002 reflection for ternary III-V and II-VI semiconductors. MASAs were derived from computations within the density functional theory formalism. Binary eight-atom unit cells were strained according to each strain state s (thin, intermediate, thick and fully relaxed electron microscopic specimen) and each concentration (x = 0, …, 1 in 0.01 steps), where the lattice parameters for composition x in strain state s were calculated using continuum elasticity theory. The concentration dependence was derived by computing MASAs for each of these binary cells. Correction factors for static atomic displacements were computed from relaxed atom positions by generating 50 × 50 × 50 supercells using the lattice parameter of the eight-atom unit cells. Atoms were randomly distributed according to the required composition. Polynomials were fitted to the composition dependence of the MASAs and the correction factors for the different strain states. Fit parameters are given in the paper.

Atomic polar tensors and acid-base properties of metal-oxide building blocks

International Nuclear Information System (INIS)

Ferris, K.F.

1993-02-01

The sensitivity of the atomic polar tensor to compositional substituents is reported for the alkali silicate series. Rotational invariants, effective atomic charge (GAPT) and charge normalized anisotropy and dipole (α n and γ n ) are used to characterize the charge distribution and chemical environment of the atomic sites. Comparison of α n and γ n with a series of known Bronsted and Lewis acids and bases suggests that these rotational invariants may act as indicators for metal-oxide site acidities. Basis set and electron correlation particularly affect the determined effective charge, but show minimal effect on α and γ quantities

Theoretical study of adsorption of lithium atom on carbon nanotube

Directory of Open Access Journals (Sweden)

Masato Senami

2011-12-01

Full Text Available We investigate the adsorption of lithium atoms on the surface of the (12,0 single wall carbon nanotube (SWCNT by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsive force between lithium atoms destabilizes a system for the large number of lithium atoms.

Theoretical treatment of electron capture and excitation in two-electron system ion-atom, atom-atom collisions at low to intermediate energy

International Nuclear Information System (INIS)

Kimura, M.

1986-01-01

A review of various theoretical treatments which have been used to study electron-capture and excitation processes in two-electron-system ion-atom, atom-atom collisions at low to intermediate energy is presented. Advantages as well as limitations associated with these theoretical models in application to practical many-electron ion-atom, atom-atom collisions are specifically pointed out. Although a rigorous theoretical study of many-electron systems has just begun so that reports of theoretical calculations are scarce to date in comparison to flourishing experimental activities, some theoretical results are of great interest and provide important information for understanding collision dynamics of the system which contains many electrons. Selected examples are given for electron capture in a multiply charged ion-He collision, ion-pair formation in an atom-atom collision and alignment and orientation in a Li + + He collision. (Auth.)

Charge Exchange Contribution to the Decay of the Ring Current, Measured by Energetic Neutral Atoms (ENAs)

Science.gov (United States)

Jorgensen, A. M.; Henderson, M. G.; Roelof, E. C.; Reeves, G. D.; Spence, H. E.

2001-01-01

In this paper we calculate the contribution of charge exchange to the decay of the ring current. Past works have suggested that charge exchange of ring current protons is primarily responsible for the decay of the ring current during the late recovery phase, but there is still much debate about the fast decay of the early recovery phase. We use energetic neutral atom (ENA) measurements from Polar to calculate the total ENA energy escape. To get the total ENA escape we apply a forward modeling technique, and to estimate the total ring current energy escape we use the Dessler-Parker-Sckopke relationship. We find that during the late recovery phase of the March 10, 1998 storm ENAs with energies greater than 17.5 keV can account for 75% of the estimated energy loss from the ring current. During the fast recovery the measured ENAs can only account for a small portion of the total energy loss. We also find that the lifetime of the trapped ions is significantly shorter during the fast recovery phase than during the late recovery phase, suggesting that different processes are operating during the two phases.

Atom chips: mesoscopic physics with cold atoms

International Nuclear Information System (INIS)

Krueger, P.; Wildermuth, S.; Hofferberth, S.; Haller, E.; GAllego Garcia, D.; Schmiedmayer, J.

2005-01-01

Full text: Cold neutral atoms can be controlled and manipulated in microscopic potentials near surfaces of atom chips. These integrated micro-devices combine the known techniques of atom optics with the capabilities of well established micro- and nanofabrication technology. In analogy to electronic microchips and integrated fiber optics, the concept of atom chips is suitable to explore the domain of mesoscopic physics with matter waves. We use current and charge carrying structures to form complex potentials with high spatial resolution only microns from the surface. In particular, atoms can be confined to an essentially one-dimensional motion. In this talk, we will give an overview of our experiments studying the manipulation of both thermal atoms and BECs on atom chips. First experiments in the quasi one-dimensional regime will be presented. These experiments profit from strongly reduced residual disorder potentials caused by imperfections of the chip fabrication with respect to previously published experiments. This is due to our purely lithographic fabrication technique that proves to be advantageous over electroplating. We have used one dimensionally confined BECs as an ultra-sensitive probe to characterize these potentials. These smooth potentials allow us to explore various aspects of the physics of degenerate quantum gases in low dimensions. (author)

Scintillation Detectors for Charged Particles and Photons

CERN Document Server

Lecoq, P

2011-01-01

Scintillation Detectors for Charged Particles and Photons in 'Charged Particle Detectors - Particle Detectors and Detector Systems', part of 'Landolt-Börnstein - Group I Elementary Particles, Nuclei and Atoms: Numerical Data and Functional Relationships in Science and Technology, Volume 21B1: Detectors for Particles and Radiation. Part 1: Principles and Methods'. This document is part of Part 1 'Principles and Methods' of Subvolume B 'Detectors for Particles and Radiation' of Volume 21 'Elementary Particles' of Landolt-Börnstein - Group I 'Elementary Particles, Nuclei and Atoms'. It contains the Subsection '3.1.1 Scintillation Detectors for Charged Particles and Photons' of Section '3.1 Charged Particle Detectors' of Chapter '3 Particle Detectors and Detector Systems' with the content: 3.1.1 Scintillation Detectors for Charged Particles and Photons 3.1.1.1 Basic detector principles and scintillator requirements 3.1.1.1.1 Interaction of ionizing radiation with scintillator material 3.1.1.1.2 Important scint...

Basic atomic interactions of accelerated heavy ions in matter atomic interactions of heavy ions

CERN Document Server

Tolstikhina, Inga; Winckler, Nicolas; Shevelko, Viacheslav

2018-01-01

This book provides an overview of the recent experimental and theoretical results on interactions of heavy ions with gaseous, solid and plasma targets from the perspective of atomic physics. The topics discussed comprise stopping power, multiple-electron loss and capture processes, equilibrium and non-equilibrium charge-state fractions in penetration of fast ion beams through matter including relativistic domain. It also addresses mean charge-states and equilibrium target thickness in ion-beam penetrations, isotope effects in low-energy electron capture, lifetimes of heavy ion beams, semi-empirical formulae for effective cross sections. The book is intended for researchers and graduate students working in atomic, plasma and accelerator physics.

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

Science.gov (United States)

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.

Combined aerodynamic and electrostatic atomization of dielectric liquid jets

Science.gov (United States)

Kourmatzis, Agissilaos; Ergene, Egemen L.; Shrimpton, John S.; Kyritsis, Dimitrios C.; Mashayek, Farzad; Huo, Ming

2012-07-01

The electrical and atomization performance of a plane-plane charge injection atomizer using a dielectric liquid, and operating at pump pressures ranging from 15 to 35 bar corresponding to injection velocities of up to 50 m/s, is explored via low current electrical measurements, spray imaging and phase Doppler anemometry. The work is aimed at understanding the contribution of electrostatic charging relevant to typical higher pressure fuel injection systems such as those employed in the aeronautical, automotive and marine sectors. Results show that mean-specific charge increases with injection velocity significantly. The effect of electrostatic charge is advantageous at the 15-35 bar range, and an arithmetic mean diameter D 10 as low as 0.2 d is achievable in the spray core and lower still in the periphery where d is the orifice diameter. Using the data available from this higher pressure system and from previous high Reynolds number systems (Shrimpton and Yule Exp Fluids 26:460-469, 1999), the promotion of primary atomization has been analysed by examining the effect that charge has on liquid jet surface and liquid jet bulk instability. The results suggest that for the low charge density Q v ~ 2 C/m3 cases under consideration here, a significant increase in primary atomization is observed due to a combination of electrical and aerodynamic forces acting on the jet surface, attributed to the significantly higher jet Weber number ( We j) when compared to low injection pressure cases. Analysis of Sauter mean diameter results shows that for jets with elevated specific charge density of the order Q v ~ 6 C/m3, the jet creates droplets that a conventional turbulent jet would, but with a significantly lower power requirement. This suggests that `turbulent' primary atomization, the turbulence being induced by electrical forces, may be achieved under injection pressures that would produce laminar jets.

Polymer coating comprising 2-methoxyethyl acrylate units synthesized by surface-initiated atom transfer radical polymerization

DEFF Research Database (Denmark)

2011-01-01

Source: US2012184029A The present invention relates to preparation of a polymer coating comprising or consisting of polymer chains comprising or consisting of units of 2-methoxyethyl acrylate synthesized by Surface-Initiated Atom Transfer Radical Polymerization (SI ATRP) such as ARGET SI ATRP...

New analytic approach to the theory of charge exchange in atom-multiply charged ion collisions

International Nuclear Information System (INIS)

Presnyakov, L.P.; Uskov, D.B.; Janev, R.K.

1981-01-01

A new method is discussed for the solution of many-level charge-exchange problems. The results provide the distribution of the final electronic states over the angular quantum numbers in analytical form. The obtained Z oscillations (Z is the ion charge) of the cross sections are found to be in good agreement with recent experimental data. (orig.)

Quasi-four-body treatment of charge transfer in the collision of protons with atomic helium: II. Second-order non-Thomas mechanisms and the cross sections

Science.gov (United States)

Safarzade, Zohre; Akbarabadi, Farideh Shojaei; Fathi, Reza; Brunger, Michael J.; Bolorizadeh, Mohammad A.

2018-05-01

A fully quantum mechanical four-body treatment of charge transfer collisions between energetic protons and atomic helium is developed here. The Pauli exclusion principle is applied to both the wave function of the initial and final states as well as the operators involved in the interaction. Prior to the collision, the helium atom is assumed as a two-body system composed of the nucleus, He2+, and an electron cloud composed of two electrons. Nonetheless, four particles are assumed in the final state. As the double interactions contribute extensively in single charge transfer collisions, the Faddeev-Lovelace-Watson scattering formalism describes it best physically. The treatment of the charge transfer cross section, under this quasi-four-body treatment within the FWL formalism, showed that other mechanisms leading to an effect similar to the Thomas one occur at the same scattering angle. Here, we study the two-body interactions which are not classically described but which lead to an effect similar to the Thomas mechanism and finally we calculate the total singlet and triplet amplitudes as well as the angular distributions of the charge transfer cross sections. As the incoming projectiles are assumed to be plane waves, the present results are calculated for high energies; specifically a projectile energy of 7.42 MeV was assumed as this is where experimental results are available in the literature for comparison. Finally, when possible we compare the present results with the other available theoretical data.

Local charge exchange of He{sup +} ions at Aluminum surfaces

Energy Technology Data Exchange (ETDEWEB)

Riccardi, P., E-mail: pierfrancesco.riccardi@fis.unical.it [Dipartimento di Fisica, Università della Calabria and INFN – Gruppo collegato di Cosenza, Via P. Bucci cubo 33C, Arcavacata di Rende, Cosenza (Italy); Sindona, A. [Dipartimento di Fisica, Università della Calabria and INFN – Gruppo collegato di Cosenza, Via P. Bucci cubo 33C, Arcavacata di Rende, Cosenza (Italy); Dukes, C.A. [Laboratory for Astrophysics and Surface Physics, Materials Science and Engineering University of Virginia, Charlottesville, VA 22904 (United States)

2017-04-04

We report on experiments designed to observe the correlation between the autoionization of doubly excited helium atoms and the Auger decay of 2p vacancies in Al. The autoionizing states are formed when incident He{sup +*} and He{sup ++} are neutralized by resonant electron capture at the surface. 2p excitation in Al occurs in dielectronic charge transfer during the close encounter of an excited helium ion and an Al atom. These results clarify the mechanism for Al-2p excitation in the case of singly charged ground state He{sup +}(1s) ion impact, where the dielectronic transition occurs after promotion of the 1s electron of incoming ions. - Highlights: • We observe the correlation between autoionization of doubly excited helium atoms and the Auger decay of 2p vacancies in Al. • 2p excitation in Al occurs in dielectronic charge transfer during the close encounter of an excited helium ion and an Al atom. • These results clarify the mechanism for Al-2p excitation in the case of singly charged ground state He{sup +}(1s) ion impact.

The electrostatic atomization of hydrocarbons

Energy Technology Data Exchange (ETDEWEB)

Kelly, A J

1984-06-01

Exploitation of the unique and potentially beneficial characteristics of electrostatic atomization in combustion systems has foundered upon the inability of two element, diode devices to operate at flow rates that are larger than a fraction of a millilitre per second. This restriction has been attributed to the high innate electrical resistivity of hydrocarbon fuels. A discussion of proposed electrostatic fuel atomizers and their limitations is presented from the vantage of a recently developed theory of electrostatic spraying. Comparison of theory and experiment reveals the existence of a 'constant of spraying' and the presence of an operational regime in which low charge density droplet development is possible. Operation with hydrocarbons in this regime occurs when the mean droplet size is greater than or equal to 10 ..mu..m and fluid viscosity is below about 250 cp. The resulting spray has a mean droplet size that is functionally dependent only upon the free charge density level of the fluid. Consequently there is no theoretical impediment to the attainment of high flow rate electrostatic atomization with fluids of arbitrary conductivity. Implementation is achieved by a general class of electrostatic spray devices which employ direct charge injection. The Spray Triode, a submerged field-emission electron gun, represents a particularly simple member of this new class of atomizer. Among the Spray Triode operational characteristics to be discussed is insensitivity to spray fluid properties and flow rate.

Modern atomic physics

CERN Document Server

Natarajan, Vasant

2015-01-01

Much of our understanding of physics in the last 30-plus years has come from research on atoms, photons, and their interactions. Collecting information previously scattered throughout the literature, Modern Atomic Physics provides students with one unified guide to contemporary developments in the field. After reviewing metrology and preliminary material, the text explains core areas of atomic physics. Important topics discussed include the spontaneous emission of radiation, stimulated transitions and the properties of gas, the physics and applications of resonance fluorescence, coherence, cooling and trapping of charged and neutral particles, and atomic beam magnetic resonance experiments. Covering standards, a different way of looking at a photon, stimulated radiation, and frequency combs, the appendices avoid jargon and use historical notes and personal anecdotes to make the topics accessible to non-atomic physics students. Written by a leader in atomic and optical physics, this text gives a state-of-the...

Atomic and molecular physics with ion storage rings

International Nuclear Information System (INIS)

Larsson, M.

1995-01-01

Advances in ion-source, accelerator and beam-cooling technology have made it possible to produce high-quality beams of atomic ions in arbitrary charged states as well as molecular and cluster ions are internally cold. Ion beams of low emittance and narrow momentum spread are obtained in a new generation of ion storage-cooler rings dedicated to atomic and molecular physics. The long storage times (∼ 5 s ≤ τ ≤ days) allow the study of very slow processes occurring in charged (positive and negative) atoms, molecules and clusters. Interactions of ions with electrons and/or photons can be studied by merging the stored ion beam with electron and laser beams. The physics of storage rings spans particles having a charge-to-mass ratio ranging from 60 + and C 70 + ) to 0.4 - 1.0 (H + , D + , He 2+ , ..., U 92+ ) and collision processes ranging from <1 meV to ∼ 70 GeV. It incorporates, in addition to atomic and molecular physics, tests of fundamental physics theories and atomic physics bordering on nuclear and chemical physics. This exciting development concerning ion storage rings has taken place within the last five to six years. (author)

Multiple-electron processes in fast ion-atom collisions

International Nuclear Information System (INIS)

Schlachter, A.S.

1989-03-01

Research in atomic physics at the Lawrence Berkeley Laboratory Super-HILAC and Bevalac accelerators on multiple-electron processes in fast ion-atom collisions is described. Experiments have studied various aspects of the charge-transfer, ionization, and excitation processes. Examples of processes in which electron correlation plays a role are resonant transfer and excitation and Auger-electron emission. Processes in which electron behavior can generally be described as uncorrelated include ionization and charge transfer in high-energy ion-atom collisions. A variety of experiments and results for energies from 1 MeV/u to 420 MeV/u are presented. 20 refs., 15 figs

Atomic and molecular physics of controlled thermonuclear fusion

International Nuclear Information System (INIS)

Joachain, C.J.; Post, D.E.

1983-01-01

This book attempts to provide a comprehensive introduction to the atomic and molecular physics of controlled thermonuclear fusion, and also a self-contained source from which to start a systematic study of the field. Presents an overview of fusion energy research, general principles of magnetic confinement, and general principles of inertial confinement. Discusses the calculation and measurement of atomic and molecular processes relevant to fusion, and the atomic and molecular physics of controlled thermonuclear research devices. Topics include recent progress in theoretical methods for atomic collisions; current theoretical techniques for electron-atom and electronion scattering; experimental aspects of electron impact ionization and excitation of positive ions; the theory of charge exchange and ionization by heavy particles; experiments on electron capture and ionization by multiply charged ions; Rydberg states; atomic and molecular processes in high temperature, low-density magnetically confined plasmas; atomic processes in high-density plasmas; the plasma boundary region and the role of atomic and molecular processes; neutral particle beam production and injection; spectroscopic plasma diagnostics; and particle diagnostics for magnetic fusion experiments

Atomic Parity Violation Overview and Perspectives

CERN Document Server

CERN. Geneva. Audiovisual Unit

2002-01-01

Optical experiments have demonstrated cases in which mirror symmetry in stable atoms is broken during absorption or emission of light. Such results are in conflict with standard electromagnetic (EM) theory, but can be explained within the unified electroweak theory. Their interpretation is based on exchanges of virtual weak neutral Z_0 bosons between the electrons and the atomic nucleus. These effects were predicted to increase in heavy atoms a little faster than the cube of the atomic number. Moreover, in a highly forbidden transition, like the 6S-7S transition in cesium, the EM interaction is suppressed, leaving the Z_0 exchange a chance to show up. For achieving the determination of the Cs nucleus weak charge, Q_W(Cs), the basic experimental parameter playing in Z_0, exchange the same role as the nuclear charge in the Coulomb interaction, both experimental and theoretical hurdles had to be overcome: first, the excitation and detection of an atomic line with a transition rate about 10^{14} times less than a...

Charge transfer cross sections for dysprosium and cerium

Energy Technology Data Exchange (ETDEWEB)

Adachi, Hajime; Tamura, Koji; Okazaki, Tetsuji; Shibata, Takemasa [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

1998-06-01

Symmetric resonant charge transfer cross sections between singly ionized ions and the parent atoms were measured for dysprosium and cerium in the impact energy of 200-2000eV. The cross sections were determined from the ratio between the number of ions produced by charge transfer and those in primary ion beam. The primary ion beam was produced by a laser ion source in which their atoms were ionized by laser resonant photo-ionization. The slow ions produced by charge transfer and fast primary ions were detected with Faraday cups. The obtained cross sections were (1.82{+-}0.14) x 10{sup -14} cm{sup 2} for dysprosium and (0.88{+-}0.12) x 10{sup -14} cm{sup 2} for cerium in the above energy range. The difference of these values can mostly be explained by considering the electron configurations of these atoms and ions. (author)

Charge transfer cross sections for dysprosium and cerium

International Nuclear Information System (INIS)

Adachi, Hajime; Tamura, Koji; Okazaki, Tetsuji; Shibata, Takemasa

1998-06-01

Symmetric resonant charge transfer cross sections between singly ionized ions and the parent atoms were measured for dysprosium and cerium in the impact energy of 200-2000eV. The cross sections were determined from the ratio between the number of ions produced by charge transfer and those in primary ion beam. The primary ion beam was produced by a laser ion source in which their atoms were ionized by laser resonant photo-ionization. The slow ions produced by charge transfer and fast primary ions were detected with Faraday cups. The obtained cross sections were (1.82±0.14) x 10 -14 cm 2 for dysprosium and (0.88±0.12) x 10 -14 cm 2 for cerium in the above energy range. The difference of these values can mostly be explained by considering the electron configurations of these atoms and ions. (author)

Atomic and molecular sciences

International Nuclear Information System (INIS)

Lane, N.F.

1989-01-01

The theoretical atomic and molecular physics program at Rice University addresses basic questions about the collision dynamics of electrons, atoms, ions and molecules, emphasizing processes related to possible new energy technologies and other applications. The program focuses on inelastic collision processes that are important in understanding energy and ionization balance in disturbed gases and plasmas. Emphasis is placed on systems and processes where some experimental information is available or where theoretical results may be expected to stimulate new measurements. Examples of current projects include: excitation and charge-transfer processes; orientation and alignment of excited states following collisions; Rydberg atom collisions with atoms and molecules; Penning ionization and ion-pair formation in atom-atom collisions; electron-impact ionization in dense, high-temperature plasmas; electron-molecule collisions; and related topics

Impurity 'hot' atoms 67Ga in a role a physical-chemical studies at an estimation of radiation damage in Zn cyclotron targets after bombardment with charged particles

International Nuclear Information System (INIS)

Alekseev, I.E.; Lazarev, V.V.

2006-01-01

In this paper, the migration of impurity 'hot atoms' 67 Ga produced from various types of nuclear reaction on zinc targets is reported. The type of charged particles as well as their energy, beam current, total fluency was varied

Wireless power transmission for battery charging

Science.gov (United States)

Mi, Chris; Li, Siqi; Nguyen, Trong-Duy; Wang, Junhua; Li, Jiangui; Li, Weihan; Xu, Jun

2016-11-15

A wireless power transmission system is provided for high power applications. The power transmission system is comprised generally of a charging unit configured to generate an alternating electromagnetic field and a receive unit configured to receive the alternating electromagnetic field from the charging unit. The charging unit includes a power source; an input rectifier; an inverter; and a transmit coil. The transmit coil has a spirangle arrangement segmented into n coil segments with capacitors interconnecting adjacent coil segments. The receive unit includes a receive coil and an output rectifier. The receive coil also has a spirangle arrangement segmented into m coil segments with capacitors interconnecting adjacent coil segments.

Ionization and excitation of lithium atoms by fast charged particle impact: identification of mechanisms for double K-shell vacancy production as a function of the projectile charge and velocity

International Nuclear Information System (INIS)

Rangama, J.

2002-11-01

Ionization and excitation of lithium atoms by fast charged particle impact: identification of mechanisms for double K-shell vacancy production as a function of projectile charge and velocity. Auger electron spectroscopy is used for an experimental investigation of ionization and excitation of lithium atoms by ions (Kr34 + and Ar18 + ) and electrons at high impact velocities (from 6 to 60 a.u.). In particular, relative contributions of the mechanisms responsible for lithium K-shell ionization-excitation are determined for various projectile charges Zp and velocities vp. A large range of perturbation parameters |Zp|/vp is explored (|Zp|/vp = 0,05 - 0,7 a.u.). From single K-shell excitation results, it appears that the projectile-electron interaction gives mainly rise to a dipole-like transition 1s -> np Concerning K-shell ionization-excitation, the separation of the TS2 (two independent projectile-electron interactions) and TS1 (one projectile-electron interaction) mechanisms responsible for the formation of the 2snp 1,3P and 2sns 1,3S lithium states is performed. In TS1 process, the projectile-electron interaction can be followed by an electron-electron interaction (dielectronic process) or by an internal rearrangement of the residual target after a sudden potential change (shake process). From Born theory, ab initio calculations are performed. The good agreement between theoretical and experimental results confirms the mechanism identification. For the production of P states, TS1 is found to be strongly dominant for small |Zp|/vp values and TS2 is found to be most important for large |Zp|/vp values. Since P states cannot be formed significantly via a shake process, the TS1 and TS2 separation provides a direct signature of the dielectronic process. On the other hand, the TS1 process is shown to be the unique process for producing the S states. At the moment, only the shake aspect of the TS1 process can explain the fact that the 2s3s configuration is preferentially

Schwinger variational principle in charged particle scattering by mesic atoms and atoms

International Nuclear Information System (INIS)

Zubarev, A.L.; Podkopaev, A.P.

1981-01-01

The way for solving the strong channel coupling method equation with the use of the Shcwinger variational method is proposed. The equation obtained is valid for atomic and mesoatomic physics when the account of the large number of closed channels is necessary and virtual transitions in continuum. In this variational method the trial functions are chosen in the form of expansion into eigenfunctions. The region of the equation validity is found. The problems of the e + H and p-dμ scattering are studied. The e + H scattering length turns out to be 1.8 a. u. which is in accordance with other results. The scattering cross section for p-dμ scattering is equal to 5.7x10 -21 cm -2 which also qualitatively is in agreement with results obtained elsewhere. The bound state which is stable relative to the decay into a positron and hydrogen atom is found for the e + H system [ru

Molecular invariants: atomic group valence

International Nuclear Information System (INIS)

Mundim, K.C.; Giambiagi, M.; Giambiagi, M.S. de.

1988-01-01

Molecular invariants may be deduced in a very compact way through Grassman algebra. In this work, a generalized valence is defined for an atomic group; it reduces to the Known expressions for the case of an atom in a molecule. It is the same of the correlations between the fluctions of the atomic charges qc and qd (C belongs to the group and D does not) around their average values. Numerical results agree with chemical expectation. (author) [pt

Atomic interactions of charged particles with matter

International Nuclear Information System (INIS)

Bichsel, H.

1993-01-01

Ideas about the interactions of charged particles with matter are discussed. First, some experimental information is presented. Concepts related to collision cross sections and the Bethe model for them are given. The stopping power is derived and applied to the discussion of depth dose functions ('Bragg curves'). Some details of the energy loss in microscopic volumes are discussed

Ab initio study of charge transfer in B2+ low-energy collisions with atomic hydrogen

International Nuclear Information System (INIS)

Turner, A.R.; Cooper, D.L.; Wang, J.G.; Stancil, P.C.

2003-01-01

Charge transfer processes due to collisions of ground state B 2+ (2s 2 S) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational coupling matrix elements obtained with the spin-coupled valence-bond approach. Total and state-selective cross sections and rate coefficients are presented. Comparison with the existing experiments shows our results to be in good agreement. When E 400 eV/u, inclusion of rotational coupling increases the total cross section by 50%-80%, improving the agreement between the current calculations and experiments. For state-selective cross sections, rotational coupling induces mixing between different symmetries; however, its effect, especially at low collision energies, is not as important as had been suggested in previous work

The independent nuclear state. The United States, Britain and the military atom

International Nuclear Information System (INIS)

Simpson, J.

1983-01-01

A chronological account and overview are presented of the 40-year history of British military research, development and production work in atomic energy. The United Kingdom's efforts in this field have always had close links with equivalent activities in the United States, and have often been conducted on a mutually co-operative basis. This book contains descriptions of the technical evolution of British nuclear weapon designs and production models, estimates of annual output figures for fissile material and weapon types, and indications of the nature of the weapon-testing programme. Decision-points are charted. The impact of the agreements with the United States, both upon weapon development and production programmes and upon stockpiling, is analysed, as well as their effects upon the nuclear submarine programme. The impact of later events upon Anglo-American relations is identified, together with the recent British attempts to move to a closer political association with Europe. The study concludes by evaluating the essential nature of four decades of United Kingdom military nuclear development, and identifying the practical limits imposed by past policies upon any attempt by a British government to implement a policy of unilateral nuclear disarmament. (author)

Theoretical study of adsorption of lithium atom on carbon nanotube

OpenAIRE

Senami, Masato; Ikeda, Yuji; Fukushima, Akinori; Tachibana, Akitomo

2011-01-01

We investigate the adsorption of lithium atoms on the surface of the (12, 0) single wall carbon nanotube (SWCNT) by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsiv...

8 December 1953 - 8 December 1963. Atomic co-operation in the United Nations

International Nuclear Information System (INIS)

1964-01-01

Full text: Ten years ago, on 8 December 1953, President Eisenhower proposed to the General Assembly of the United Nations measures to build 'a new avenue to peace'. This was the beginning of the idea that international understanding can be fostered through peaceful atomic co-operation in an international organization. Re-reading the President's statement ten years later, one is impressed by the continued urgency of his message. What he said in fact was that the nations of the world were living in the shadow of an overwhelming atomic threat and that steps were necessary, even though modest and untried, to break the impasse between the East and the West in the very field which caused the most profound concern - atomic energy. The International Atomic Energy Agency became an institutional reality in 1957, when the first General Conference met with 56 members. It now has 83 members, and a further five nations will become members as soon as statutory formalities are completed. The activity on the part of the Agency during these six years has gradually expanded, although it has fallen short of earlier hopes in certain areas. Time and patience, however, have been required and 1963 foreshadows further progress. Ten years after the proposal of the idea, scientists and statesmen can look back and be gratified that a contribution has been made to international understanding. Scientists and statesmen can look ahead, hopefully, to a future of increasing activity in this special agency to develop co-operation and agreement in the field of atomic energy. (author)

One- and two-electron processes in collisions between hydrogen molecules and slow highly charged ions

International Nuclear Information System (INIS)

Wells, E.; Carnes, K.D.; Tawara, H.; Ali, R.; Sidky, Emil Y.; Illescas, Clara; Ben-Itzhak, I.

2005-01-01

A coincidence time-of-flight technique coupled with projectile charge state analysis was used to study electron capture in collisions between slow highly charged ions and hydrogen molecules. We found single electron capture with no target excitation to be the dominant process for both C 6+ projectiles at a velocity of 0.8 atomic units and Ar 11+ projectiles at v 0.63 a.u. Double electron capture and transfer excitation, however, were found to be comparable and occur about 30% of the time relative to single capture. Most projectiles (96%) auto-ionize quickly following double capture into doubly excited states. The data are compared to classical and quantum mechanical model calculations

Working group report on ion-impact excitation: Recommended database for ion-impact excitation of atomic hydrogen

International Nuclear Information System (INIS)

Fritsch, W.; Olson, R.E.; Schartner, K.H.; Belkic, D.S.

1989-01-01

This report discusses (i) proton impact excitation, and (ii) excitation by ion collisions (from helium ions to iron ions) of atomic hydrogen, both for H(1s) and H(n>1), where where n = the principal quantum number, in the energy range from 1 keV/amu to 2 MeV/amu and 10 MeV/amu, respectively. For the range of ions considered, a few generic plots are given for the total cross section as a function of E/q, where E is the beam energy, for different values q (ion charge in units of proton charge) and different final principal quantum numbers. 12 refs, 3 figs

Combined aerodynamic and electrostatic atomization of dielectric liquid jets

Energy Technology Data Exchange (ETDEWEB)

Kourmatzis, Agissilaos [University of Sydney, Clean Combustion Research Group, Aerospace, Mechanical and Mechatronic Engineering, Sydney, NSW (Australia); Ergene, Egemen L.; Mashayek, Farzad [University of Illinois at Chicago, Department of Mechanical and Industrial Engineering, Chicago, IL (United States); Shrimpton, John S. [University of Southampton, Energy Technology Research Group, School of Engineering Sciences, Southampton (United Kingdom); Kyritsis, Dimitrios C.; Huo, Ming [University of Illinois at Urbana-Champaign, Department of Mechanical Science and Engineering, Urbana, IL (United States)

2012-07-15

The electrical and atomization performance of a plane-plane charge injection atomizer using a dielectric liquid, and operating at pump pressures ranging from 15 to 35 bar corresponding to injection velocities of up to 50 m/s, is explored via low current electrical measurements, spray imaging and phase Doppler anemometry. The work is aimed at understanding the contribution of electrostatic charging relevant to typical higher pressure fuel injection systems such as those employed in the aeronautical, automotive and marine sectors. Results show that mean-specific charge increases with injection velocity significantly. The effect of electrostatic charge is advantageous at the 15-35 bar range, and an arithmetic mean diameter D{sub 10} as low as 0.2d is achievable in the spray core and lower still in the periphery where d is the orifice diameter. Using the data available from this higher pressure system and from previous high Reynolds number systems (Shrimpton and Yule Exp Fluids 26:460-469, 1999), the promotion of primary atomization has been analysed by examining the effect that charge has on liquid jet surface and liquid jet bulk instability. The results suggest that for the low charge density Q{sub v}{proportional_to} 2 C/m{sup 3} cases under consideration here, a significant increase in primary atomization is observed due to a combination of electrical and aerodynamic forces acting on the jet surface, attributed to the significantly higher jet Weber number (We{sub j}) when compared to low injection pressure cases. Analysis of Sauter mean diameter results shows that for jets with elevated specific charge density of the order Q{sub v}{proportional_to} 6 C/m{sup 3}, the jet creates droplets that a conventional turbulent jet would, but with a significantly lower power requirement. This suggests that 'turbulent' primary atomization, the turbulence being induced by electrical forces, may be achieved under injection pressures that would produce laminar jets

Index to the United States Atomic Energy Commission's Annual Report to Congress for 1960. Major activities in the atomic energy programs, January 1960 - December 1960

Energy Technology Data Exchange (ETDEWEB)

McCone, John A.

1961-01-31

This volume contains a name and subject index for the 1960 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1960.

Index to the United States Atomic Energy Commission's Annual Report to Congress for 1962. Major activities in the atomic energy programs, January 1962 - December 1962

Energy Technology Data Exchange (ETDEWEB)

Seaborg, Glenn T.

1963-01-31

This volume contains a name and subject index for the 1962 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1962.

Index to the United States Atomic Energy Commission's Annual Report to Congress for 1959. Major activities in the atomic energy programs, January 1959 - December 1959

Energy Technology Data Exchange (ETDEWEB)

McCone, John A.

1960-01-31

This volume contains a name and subject index for the 1959 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1959.

Investigation of radiative charging of dielectrics irradiated by ions

International Nuclear Information System (INIS)

Dergobuzov, K.A.; Yalovets, A.P.

1994-01-01

Within the framework of the Gusel'nikov mathematical model are fulflled numerical investigations of charging dielectrics irradiated with ions and atoms. The model accounts for dynamics of quasi-free charge carriers of each sign with account of processes of dielectrics ionization with a beam, charge recombination and charge drift in an electric fields. The effective mobility of charge carriers is determined with account for its dependence on the dose rate

Spectroscopy of two-electron atoms

International Nuclear Information System (INIS)

Desesquelles, J.

1988-01-01

Spectroscopy of heliumlike ions is discussed putting emphasis on mid and high Z atoms. Experimental aspects of ion charge, excitation production, clean spectra, and precise wavelength measurement are detailed. Recent results obtained at several laboratories including Lyon, Argonne, Notre-Dame, Oxford, Berkeley, Darmstadt, Paris, are used to test the QED contributions and higher order relativistic corrections to two-electron atom energies. (orig.)

Diffusive charge transport in graphene

Science.gov (United States)

Chen, Jianhao

The physical mechanisms limiting the mobility of graphene on SiO 2 are studied and printed graphene devices on a flexible substrate are realized. Intentional addition of charged scattering impurities is used to study the effects of charged impurities. Atomic-scale defects are created by noble-gas ions irradiation to study the effect of unitary scatterers. The results show that charged impurities and atomic-scale defects both lead to conductivity linear in density in graphene, with a scattering magnitude that agrees quantitatively with theoretical estimates. While charged impurities cause intravalley scattering and induce a small change in the minimum conductivity, defects in graphene scatter electrons between the valleys and suppress the minimum conductivity below the metallic limit. Temperature-dependent measurements show that longitudinal acoustic phonons in graphene produce a small resistivity which is linear in temperature and independent of carrier density; at higher temperatures, polar optical phonons of the SiO2 substrate give rise to an activated, carrier density-dependent resistivity. Graphene is also made into high mobility transparent and flexible field effect device via the transfer-printing method. Together the results paint a complete picture of charge carrier transport in graphene on SiO2 in the diffusive regime, and show the promise of graphene as a novel electronic material that have potential applications not only on conventional inorganic substrates, but also on flexible substrates.

Early Atomism

Indian Academy of Sciences (India)

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

Experimental atomic physics

International Nuclear Information System (INIS)

Sellin, I.A.; Elston, S.B.; Forester, J.P.; Liao, K.H.; Pegg, D.J.; Peterson, R.S.; Thoe, R.S.; Hayden, H.C.; Griffin, P.M.

1976-01-01

The atomic structure and collision phenomena of highly stripped ions in the range Z = 6 to 35 were studied. Charge-transfer and multiple-electron-loss cross sections were determined. Absolute x-ray-production cross sections for incident heavy ions were measured. 10 figures, 1 table

Photoionization study of the F2+ ion via the screening constant by unit nuclear charge method

Science.gov (United States)

Dieng, M.; Tine, M.; Sow, M.; Diop, B.; Guèye, M.; Faye, M.; Sakho, I.; Biaye, M.; Wagué, A.

2014-03-01

In this paper, we have tabulated energy resonances of the 2s22p2 (1D)nd (2L), 2s22p2 (1S)nd (2L) and 2s22p3 (3D)np Rydberg series originating from the 2s22p3(2Po) and from the 2s22p3 (2Do) metastable states of F2+. In addition, energy resonances of the 2s2p3(5So)np (4P) Rydberg series originating from the 2s22p3 (4So) ground-state of F2+are also reported. Calculations are performed using the Screening constant by unit nuclear charge (SCUNC) method. Analysis of the present data is achieved by calculating the quantum defects and the effective nuclear charges for each series. The present results agree very well with the Advanced Light Source experiments on F2+ (Aguilar et al., 2005). Upto n=30, the present quantum defects are almost constant and the effective charge decreases regularly toward the electric charge of the F3+ core ion along each series.

Report and accounts of the United Kingdom Atomic Energy Authority for the year ended 31 March 1986

International Nuclear Information System (INIS)

1986-03-01

The report and accounts of the United Kingdom Atomic Energy Authority for the year ended 31 March 1986 is presented. The contents include: a) a general report, b) technical report, c) facilities, expertise and organisation, d) accounts. (UK)

Summary of informal meeting on ''facilities for atomic physics research with highly ionized atoms''

International Nuclear Information System (INIS)

Cocke, C.L.; Jones, K.W.

1984-01-01

An informal meeting to discuss ''Facilities for Atomic Physics Research with Highly Ionized Atoms'' was held during the APS DEAP meeting at the University of Connecticut on May 30, 1984. The meeting was motivated by the realization that the status of facilities for studies of highly ionized atoms is unsettled and that it might be desirable to take action to ensure adequate resources for research over the whole range of charge states and energies of interest. It was assumed that the science to be done with these beams has been amply documented in the literature

Beta decay of highly charged ions

International Nuclear Information System (INIS)

Litvinov, Yuri A; Bosch, Fritz

2011-01-01

Beta decay of highly charged ions has attracted much attention in recent years. An obvious motivation for this research is that stellar nucleosynthesis proceeds at high temperatures where the involved atoms are highly ionized. Another important reason is addressing decays of well-defined quantum-mechanical systems, such as one-electron ions where all interactions with other electrons are excluded. The largest modifications of nuclear half-lives with respect to neutral atoms have been observed in beta decay of highly charged ions. These studies can be performed solely at ion storage rings and ion traps, because there high atomic charge states can be preserved for extended periods of time (up to several hours). Currently, all experimental results available in this field originate from experiments at the heavy-ion complex GSI in Darmstadt. There, the fragment separator facility FRS allows the production and separation of exotic, highly charged nuclides, which can then be stored and investigated in the storage ring facility ESR. In this review, we present and discuss in particular two-body beta decays, namely bound-state beta decay and orbital electron capture. Although we focus on experiments conducted at GSI, we will also attempt to provide general requirements common to any other experiment in this context. Finally, we address challenging but not yet performed experiments and we give prospects for the new radioactive beam facilities, such as FAIR in Darmstadt, IMP in Lanzhou and RIKEN in Wako.

Charge-scaling effect in ionic liquids from the charge-density analysis of N,N'-dimethylimidazolium methylsulfate.

Science.gov (United States)

Beichel, Witali; Trapp, Nils; Hauf, Christoph; Kohler, Oliver; Eickerling, Georg; Scherer, Wolfgang; Krossing, Ingo

2014-03-17

The charge scaling effect in ionic liquids was explored on the basis of experimental and theoretical chargedensity analyses of [C1MIM][C1SO4] employing the quantum theory of atoms in molecules (QTAIM) approach. Integrated QTAIM charges of the experimental (calculated) charge density of the cation and anion resulted in non-integer values of ±0.90 (±0.87) e. Efficient charge transfer along the bond paths of the hydrogen bonds between the imidazolium ring and the anion was considered as the origin of these reduced charges. In addition, a detailed QTAIM analysis of the bonding situation in the [C1SO4]- anion revealed the presence of negative πO→σ*S-O hyperconjugation.

Ab initio study of charge transfer in B2+ low-energy collisions with atomic hydrogen

Science.gov (United States)

Turner, A. R.; Cooper, D. L.; Wang, J. G.; Stancil, P. C.

2003-07-01

Charge transfer processes due to collisions of ground state B2+(2s 2S) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational coupling matrix elements obtained with the spin-coupled valence-bond approach. Total and state-selective cross sections and rate coefficients are presented. Comparison with the existing experiments shows our results to be in good agreement. When EMOCC cross sections with and without rotational coupling are small (400 eV/u, inclusion of rotational coupling increases the total cross section by 50% 80%, improving the agreement between the current calculations and experiments. For state-selective cross sections, rotational coupling induces mixing between different symmetries; however, its effect, especially at low collision energies, is not as important as had been suggested in previous work.

Annual report 1984-85 [of the Department of Atomic Energy, of the Government of India

International Nuclear Information System (INIS)

1985-01-01

Research and Development (R and D) activities of the research establishments of the Department of Atomic Energy (DAE), performance of various production units and public sector undertakings of DAE and progress of various projects underway are reported. The report covers the period of the financial year 1984-85. The research establishments of DAE are the Bhabha Atomic Research Centre at Bombay and the Reactor Research Centre at Kalpakkam. DAE production units include atomic power stations for electricity generation at Tarapur, Kota and Kalpakkam; heavy water plants around the country and the Nuclear Fuel Complex at Hyderabad. Public sector undertaking of the Department are Indian Rare Earths Ltd., Electronic Corporation of India Ltd., and Uranium Corporation of India Ltd. The Atomic Minerals Division of the Department is mainly engaged in the R and D activities pertaining to exploration, prospecting and development of mineral resources needed for nuclear power programme. The Department's objective is to achieve the target of 10,000 MWe of nuclear power generating capacity by the year 2000. The Department's Nuclear Power Board operates the atomic power stations and is charged with the responsibility of design, construction and commissioning of atomic power projects at Narora and Kakrapar. The Department also financially supports the Tata Institute of Fundamental Research, the Tata Memorial Centre, both at Bombay and the Saha Institute of Nuclear Physics at Calcutta. The R and D activities of these institutions are also described in brief in this report. (M.G.B.)

Electron capture into excited states of multi-charged ions

International Nuclear Information System (INIS)

Dijkkamp, D.

1985-01-01

This thesis deals with charge exchange reactions in slow collisions of multi-charged ions with neutral atoms or molecules. These reactions proceed very efficiently via a curve crossing mechanism, which leads to preferential population of excited states of the ion. The subsequent decay of these states leads to the emission of characteristic radiation. From wavelength resolved measurements of the absolute intensity of this radiation, cross sections for selective population of the excited (n,l-) states of the ion were determined. In addition, for some systems the total capture cross section was measured directly by means of charge state analysis of the secondary projectile ions. The role of charge exchange processes in fusion plasmas and in astrophysical plasmas is indicated. An experimental set-up is described with emphasis on the Electron Cyclotron Resonance Ion Source that was used in the experiments. Results for collisions of C 6+ , N 6+ , O 6+ and Ne 6+ with He, H 2 and Ar are presented as well as for electron capture from Li atoms by C 4+ and He 2+ . The interaction of the iso-electronic sequence C 4+ , N 5+ , O 6+ with atomic hydrogen, molecular hydrogen and helium is studied. First results for partial and total cross sections in collisions of fully stripped carbon, nitrogen and oxygen ions with atomic hydrogen are presented. These data are of particular importance for applications in fusion diagnostics. The data indicate that calculations of both molecular and atomic orbital type yield correct results, if an extended basis set is used. (Auth.)

First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system

International Nuclear Information System (INIS)

Li, Xiaowei; Wang, Aiying; Lee, Kwang-Ryeol

2012-01-01

The interaction between impurity atom (Si, Ge, and Sn) and carbon atom in diamond-like carbon (DLC) system was investigated by the first principles simulation method based on the density functional theory. The tetrahedral configuration was selected as the calculation model for simplicity. When the bond angle varied in a range of 90°–130° from the equivalent state of 109.471°, the distortion energy and the electronic structures including charge density of the highest occupied molecular orbital (HOMO) and partial density of state (PDOS) in the different systems were calculated. The results showed that the addition of Si, Ge and Sn atom into amorphous carbon matrix significantly decreased the distortion energy of the system as the bond angles deviated from the equilibrium one. Further studies of the HOMO and PDOS indicated that the weak covalent bond between Si(Ge, Sn) and C atoms was formed with the decreased strength and directionality, which were influenced by the electronegative difference. These results implied that the electron transfer behavior at the junction of carbon nano-devices could be tailored by the impurity element, and the compressive stress in DLC films could be reduced by the incorporation of Si, Ge and Sn because of the formation of weaker covalent bonds. - Highlights: ►Distortion energy after bond angle distortion was decreased comparing with C-C unit. ►The weak covalent bond was formed between impurity atoms and corner carbon atoms. ►Observed electron transfer behavior affected the strength and directionality of bond. ►Reduction of strength and directionality of bond contributed to small energy change.

The Potentialities of the Atomic Bomb

Energy Technology Data Exchange (ETDEWEB)

Meade, Roger Allen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Bradbury, Norris E. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-02-07

In January 1949, Norris Bradbury gave a lecture at the National War College which summarized the progress Los Alamos had made since the end of the war. The transcript of the talk was filed and forgotten until it surfaced fifty years later. It is, perhaps, one of the best summaries of the state of the United States nuclear weapons program in 1949. It is also evidence of how Bradbury saw the future of atomic weapons. It is presented in full, with minor editing, and begins as follows: Since the first use of an atomic bomb on August 5 [sic], 1945, over the city of Hiroshima, Japan, there has been a continual flood of speculation and discussion concerning the effect of this new weapon on military technology. Much of this speculation and discussion has been intelligent and fruitful; much, I regret to say, has had neither of these characteristics. The enormity of the device, in terms of potential destruction and loss of life, and the practical necessity to surround the technical facts with full security restrictions have only combined to make the problem more difficult. At the same time, it is imperative that policymaking personnel in charge of long range national planning know the basic facts concerning atomic weapons and have these facts in a reasonable perspective. This document describes these potentialities in detail.

Topology of charge density of flucytosine and related molecules and characteristics of their bond charge distributions.

Science.gov (United States)

Murgich, Juan; Franco, Héctor J; San-Blas, Gioconda

2006-08-24

The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP). Within each set of C=O, C-H, and N-H bonds, these vectors showed little dispersion. C-C bonds formed three different subsets, one with a significant degree of double bonding, a second corresponding to single bonds with a finite ellipticity produced by hyperconjugation, and a third one formed by a pure single bond. In N-C bonds, a decrease in bond length (an increase in double bond character) was not reflected as an increase in their ellipticity, as in all C-C bonds studied. It was also found that substitution influenced the N-C, C-O, and C-C bond ellipticity much more than density and its Laplacian at the BCP. The Laplacian of charge density pointed to the existence of both bonding and nonbonding maxima in the valence shell charge concentration of N, O, and F, while only bonding ones were found for the C atoms. The nonbonding maxima related to the sites for electrophilic attack and H bonding in O and N, while sites of nucleophilic attack were suggested by the holes in the valence shell of the C atoms of the carbonyl groups.

Committee on Atomic, Molecular, and Optical Sciences (CAMOS). Technical progress report ampersand continuation proposal, February 1, 1993--January 31, 1994

International Nuclear Information System (INIS)

Taylor, R.D.

1997-01-01

The Committee on Atomic, Molecular and Optical Sciences (CAMOS) of the National Research Council (NRC) is charged with monitoring the health of the field of atomic, molecular, and optical (AMO) science in the United States. Accordingly, the Committee identifies and examines both broad and specific issues affecting the field. Regular meetings, teleconferences, briefings from agencies and the scientific community, the formation of study panels to prepare reports, and special symposia are among the mechanisms used by the CAMOS to meet its charge. This progress report presents a review of CAMOS activities from February 1, 1993 to January 31, 1994. The details of prior activities are discussed in earlier progress reports. This report also includes the status of activities associated with the CAMOS study on the field that is being conducted by the Panel on the Future of Atomic, Molecular, and Optical Sciences (FAMOS). During the above period, CAMOS has continued to track and participate in, when requested, discussions on the health of the field. Much of the perspective of CAMOS has been presented in the recently-published report Research Briefing on Selected Opportunities in Atomic, Molecular, and Optical Sciences. That report has served as the basis for briefings to representatives of the federal government as well as the community-at-large. In keeping with its charge to monitor the health of the field, CAMOS launched a study designed to highlight future directions of the field

High precision spectroscopy of pionic and antiprotonic atoms; Spectroscopie de precision des atomes pioniques et antiprotoniques

Energy Technology Data Exchange (ETDEWEB)

El-Khoury, P

1998-04-15

The study of exotic atoms, in which an orbiting electron of a normal atom is replaced by a negatively charged particle ({pi}{sup -}, {mu}{sup -}, p, {kappa}{sup -}, {sigma}{sup -},...) may provide information on the orbiting particle and the atomic nucleus, as well as on their interaction. In this work, we were interested in pionic atoms ({pi}{sup -14} N) on the one hand in order to determine the pion mass with high accuracy (4 ppm), and on the other hand in antiprotonic atoms (pp-bar) in order to study the strong nucleon-antinucleon interaction at threshold. In this respect, a high-resolution crystal spectrometer was coupled to a cyclotron trap which provides a high stop density for particles in gas targets at low pressure. Using curved crystals, an extended X-ray source could be imaged onto the detector. Charge-Coupled Devices were used as position sensitive detectors in order to measure the Bragg angle of the transition to a high precision. The use of gas targets resolved the ambiguity owing to the number of K electrons for the value of the pion mass, and, for the first time, strong interaction shift and broadening of the 2p level in antiprotonic hydrogen were measured directly. (author)

Atomic collisions involving pulsed positrons

DEFF Research Database (Denmark)

Merrison, J. P.; Bluhme, H.; Field, D.

2000-01-01

Conventional slow positron beams have been widely and profitably used to study atomic collisions and have been instrumental in understanding the dynamics of ionization. The next generation of positron atomic collision studies are possible with the use of charged particle traps. Not only can large...... instantaneous intensities be achieved with in-beam accumulation, but more importantly many orders of magnitude improvement in energy and spatial resolution can be achieved using positron cooling. Atomic collisions can be studied on a new energy scale with unprecedented precion and control. The use...

Guest Editor’s Notes on the “Atoms” Special Issue on “Perspectives of Atomic Physics with Trapped Highly Charged Ions”

Directory of Open Access Journals (Sweden)

Elmar Träbert

2016-02-01

Full Text Available The study of highly charged ions (HCI was pursued first at Uppsala (Sweden, by Edlén and Tyrén in the 1930s. Their work led to the recognition that the solar corona is populated by such ions, an insight which forced massive paradigm changes in solar physics. Plasmas aiming at controlled fusion in the laboratory, laser-produced plasmas, foil-excited swift ion beams, and electron beam ion traps have all pushed the envelope in the production of HCI. However, while there are competitive aspects in the race for higher ion charge states, the real interest lies in the very many physics topics that can be studied in these ions. Out of this rich field, the Special Issue concentrates on atomic physics studies that investigate highly charged ions produced, maintained, and/or manipulated in ion traps. There have been excellent achievements in the field in the past, and including fairly recent work, they have been described by their authors at conferences and in the appropriate journals. The present article attempts an overview over current lines of development, some of which are expanded upon in this Special Issue.

Positron production in heavy ion-atom collisions

International Nuclear Information System (INIS)

Kienle, P.

1985-08-01

Following an introduction into the concept of an atom with an overcritical field, established by a nucleus with a charge larger than 173, the spontaneous positron emission from such an atom with an 1s binding energy exceeding 2mc 2 is presented. Such a process, in which an electron is bound and a monoenergetic positron emitted turns the neutral into a charged vacuum. In a U-U di-nuclear system (Z=184) the spontaneous positron emission proceeds with an energy of about 300 keV corresponding to a decay time of 3x10 -19 sec. (orig./WL)

The 4-particle hydrogen-anti-hydrogen system revisited. Twofold molecular Hamiltonian symmetry and natural atom anti-hydrogen

International Nuclear Information System (INIS)

Van Hooydonk, G.

2005-01-01

The historical importance of the original quantum mechanical bond theory proposed by Heitler and London in 1927 as well as its pitfalls are reviewed. Modern ab initio treatments of H-H-bar systems are inconsistent with the logic behind algebraic Hamiltonians H ± = H 0 ± ΔH for charge-symmetrical and charge-asymmetrical 4 unit charge systems like H 2 and HH-bar. Their eigenvalues are exactly those of 1927 Heitler-London (HL) theory. Since these 2 Hamiltonians are mutually exclusive, only the attractive one can apply for stable natural molecular H 2 . A wrong choice leads to problems with anti-atom H-bar. In line with earlier results on band and line spectra, we now prove that HL chose the wrong Hamiltonian for H 2 . Their theory explains the stability of attractive system H 2 with a repulsive Hamiltonian H 0 + ΔH instead of with the attractive one H 0 - ΔH, representative for charge-asymmetrical system HH-bar. A new second order symmetry effect is detected in this attractive Hamiltonian, which leads to a 3-dimensional structure for the 4-particle system. Repulsive HL Hamiltonian H + applies at long range but at the critical distance, attractive charge-inverted Hamiltonian H - takes over and leads to bond H 2 but in reality, HH-bar, for which we give an analytical proof. This analysis confirms and generalizes an earlier critique of the wrong long range behavior of HL-theory by Bingel, Preuss and Schmidtke and by Herring. Another wrong asymptote choice in the past also applies for atomic anti-hydrogen H-bar, which has hidden the Mexican hat potential for natural hydrogen. This generic solution removes most problems, physicists and chemists experience with atomic H-bar and molecular HH-bar, including the problem with antimatter in the Universe. (author)

Charge exchange in collisions of beryllium with its ion.

Science.gov (United States)

Zhang, Peng; Dalgarno, Alexander; Côté, Robin; Bodo, Enrico

2011-11-14

Close-coupling calculations of the resonance and near resonance charge exchange in ion-atom collisions of Be at low and intermediate energies are presented. Accurate ab initio calculations are carried out of the Born-Oppenheimer potentials and the non-adiabatic couplings that are due to the finite nuclear masses and drive the near resonance charge exchange. We show that the near resonance charge exchange cross section follows Wigner's threshold law of inelastic processes for energies below 10(-8) eV and that the zero temperature rate constant for it is 4.5 × 10(-10) cm(3) s(-1). At collision energies much larger than the isotope shift of the ionization potentials of the atoms, we show that the near resonance charge exchange process is equivalent to the resonance charge exchange with cross sections having a logarithmic dependence. We also investigate the perturbation to the charge exchange process due to the non-adiabatic interaction to an electronic excited state. We show that the influence is negligible at low temperatures and still small at intermediate energies despite the presence of resonances.

The 16th Werner Brandt Workshop on charged particle penetration phenomena

International Nuclear Information System (INIS)

1996-05-01

This report contains viewgraphs on the following topics: impact parameter dependence of charge transfer and energy loss; nonlinear dynamical response of the electron gas: comparison of some simple theories; stopping of ultrarelativistic ions in solids (33.2-TeV 108 Pb); collective excitation in reduced dimensionality; collective states in atoms and cluster; plasmon coupling with external probes; atomic collisions with antiprotons; layer-number scaling in ultra-thin film stopping and energetics; atom-surface scattering under classical conditions; nonlinear effect of sweeping-out electrons in stopping power and electron emission in cluster impacts; electron emission from fast grazing collisions of ions with silicon surfaces; electron emission from ultra-thin carbon foils by kiV ions; Auger rates for highly charged ions in metals; Auger and plasmon assisted neutralization at surfaces; low energy ( + and F - ions transmission through condensed layers of water: enhancement and attenuation processes; charge transfer for H interacting with Al: atomic levels and linewidths; scattered projectile angular and charge state distributions for grazing collisions of multicharged ions with metal and insulator single crystal targets; the prolate hyperboloidat model in scanning probe microscopy; scanning probe microscopy of large biomolecules; microcantilever sensors; solution of the Fokker-Planck equation for electron transport using analytic spatial moments; and effective charge parametrization for z = 3-17 projectiles in composite targets

Ion-atom collisions with laser-prepared target: High resolution study of single charge exchange process

International Nuclear Information System (INIS)

Leredde, Arnaud

2012-01-01

Single charge transfer in low-energy Na"++"8"7Rb(5s,5p) collisions is investigated using magneto-optically trapped Rb atoms and high-resolution recoil-ion momentum spectroscopy. The three-dimensional reconstruction of the recoil-ion momentum provides accurate relative cross-sections for the active channels and the projectile scattering angle distributions. Thanks to the high experimental resolution, scattering structures such as diffraction-like oscillations in angular distributions are clearly observed. The measurements are compared with molecular close-coupling calculations and an excellent agreement is found. To go further in the test of the theory, the target is prepared in an oriented state. It is the first time that such collision experiments with oriented target is performed with such a high resolution. The right-left asymmetry expected for the scattering angle distribution is evidenced. The agreement between MOCC calculations and experiments is very good. Simple models developed for collisions with oriented target are also discussed. (author) [fr

Limit on the electric charge of antihydrogen

Energy Technology Data Exchange (ETDEWEB)

Capra, A., E-mail: acapra@triumf.ca; Amole, C. [York University, Department of Physics and Astronomy (Canada); Ashkezari, M. D. [Simon Fraser University, Department of Physics (Canada); Baquero-Ruiz, M. [University of California at Berkeley, Department of Physics (United States); Bertsche, W. [University of Manchester, School of Physics and Astronomy (United Kingdom); Butler, E. [Imperial College, Centre for Cold Matter (United Kingdom); Cesar, C. L. [Universidade Federal do Rio de Janeiro, Instituto de Física (Brazil); Charlton, M.; Eriksson, S. [Swansea University, Department of Physics, College of Science (United Kingdom); Fajans, J. [University of California at Berkeley, Department of Physics (United States); Friesen, T. [University of Calgary, Department of Physics and Astronomy (Canada); Fujiwara, M. C.; Gill, D. R. [TRIUMF (Canada); Gutierrez, A. [University of British Columbia, Department of Physics and Astronomy (Canada); Hangst, J. S. [CERN, Physics Department (Switzerland); Hardy, W. N. [University of British Columbia, Department of Physics and Astronomy (Canada); Hayden, M. E. [Simon Fraser University, Department of Physics (Canada); Isaac, C. A. [Swansea University, Department of Physics, College of Science (United Kingdom); Jonsell, S. [Stockholm University, Department of Physics (Sweden); Kurchaninov, L. [TRIUMF (Canada); and others

2017-11-15

The ALPHA collaboration has successfully demonstrated the production and the confinement of cold antihydrogen, H̅. An analysis of trapping data allowed a stringent limit to be placed on the electric charge of the simplest antiatom. Charge neutrality of matter is known to a very high precision, hence a neutrality limit of H̅ provides a test of CPT invariance. The experimental technique is based on the measurement of the deflection of putatively charged H̅ in an electric field. The tendency for trapped H̅ atoms to be displaced by electrostatic fields is measured and compared to the results of a detailed simulation of H̅ dynamics in the trap. An extensive survey of the systematic errors was performed, and this work focuses on those due to the silicon vertex detector, which is the device used to determine the H̅ annihilation position. The limit obtained on the charge of the H̅ atom is Q = (−1.3 ± 1.8 ± 0.4) × 10{sup −8}, representing the first precision measurement with H̅ [1].

Electric field imaging of single atoms

Science.gov (United States)

Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi

2017-01-01

In scanning transmission electron microscopy (STEM), single atoms can be imaged by detecting electrons scattered through high angles using post-specimen, annular-type detectors. Recently, it has been shown that the atomic-scale electric field of both the positive atomic nuclei and the surrounding negative electrons within crystalline materials can be probed by atomic-resolution differential phase contrast STEM. Here we demonstrate the real-space imaging of the (projected) atomic electric field distribution inside single Au atoms, using sub-Å spatial resolution STEM combined with a high-speed segmented detector. We directly visualize that the electric field distribution (blurred by the sub-Å size electron probe) drastically changes within the single Au atom in a shape that relates to the spatial variation of total charge density within the atom. Atomic-resolution electric field mapping with single-atom sensitivity enables us to examine their detailed internal and boundary structures. PMID:28555629

Protocol Additional to the agreement between the United Kingdom of Great Britain and Northern Ireland, the European Atomic Energy Community and the International Atomic Energy Agency for the application of safeguards in the United Kingdom of Great Britain and Northern Ireland in connection with the Treaty on the Non-Proliferation of Nuclear Weapons

International Nuclear Information System (INIS)

2005-01-01

The text of the Protocol Additional to the Agreement between the United Kingdom of Great Britain and Northern Ireland, the European Atomic Energy Community and the International Atomic Energy Agency for the Application of Safeguards in the United Kingdom of Great Britain and Northern Ireland in Connection with the Treaty on the Non-Proliferation of Nuclear Weapons is reproduced in the Annex to this document for the information of all Members. The Additional Protocol was approved by the Board of Governors on 11 June 1998. It was signed in Vienna on 22 September 1998. Pursuant to Article 17 of the Additional Protocol, the Protocol entered into force on 30 April 2004, the date on which the Agency received written notification that the European Atomic Energy Community and the United Kingdom had met their respective internal requirements for entry into force

Theoretical study of charge exchange, ionization and electron loss processes, relevant to controlled thermonuclear research

International Nuclear Information System (INIS)

Janev, R.

1981-03-01

The following processes have been studied: a) Single and double charge exchange in low, medium and high energy collisions of atoms with multiply charged ions; b) Excitation and ionization processes in low, medium and high energy collisions between multiply charged ions and atoms; c) Ion-ion recombination and ion-pair formation collision processes between hydrogen and alkali atoms (ions); d) Resonant and Auger processes in slow collisions of atomic particles with solid surfaces (including surfaces covered by a sub-monoatomic layer). Processes a) and b) are important for the ''impurity problem'' of magnetically confined tokamak plasmas, whereas processes c) and d) for the production and transport of intense neutral beams for plasma heating

ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server

Directory of Open Access Journals (Sweden)

Diogo de Jesus Medeiros

2013-01-01

Full Text Available The suitable computation of accurate atomic charges for the GROMACS topology *.itp files of small molecules, generated in the PRODRG server, has been a tricky task nowadays because it does not calculate atomic charges using an ab initio method. Usually additional steps of structure optimization and charges calculation, followed by a tedious manual replacement of atomic charges in the *.itp file, are needed. In order to assist this task, we report here the ITP Adjuster 1.0, a utility program developed to perform the replacement of the PRODRG charges in the *.itp files of small molecules by ab initio charges.

The energetic NeUtral Atom Detector Unit (NUADU) for China's Double Star Mission and its calibration

Energy Technology Data Exchange (ETDEWEB)

McKenna-Lawlor, Susan E-mail: stil@may.ie; Balaz, Jan; Strharsky, Igor; Barabash, Stas; Brinkfeldt, Klas; Li Lu; Shen Chao; Shi Jiankui; Zong Qingang; Kudela, Karel; Fu Suiyan; Roelof, E.C.; Brandt, Pontus C. son; Dandouras, Iannis

2004-09-11

An account is provided of an advanced Energetic NeUtral Atom Detector Unit (NUADU) designed for China's Double Star Mission. Special emphasis is given to describing the detector head of the instrument and its calibration.

Multiply-negatively charged aluminium clusters and fullerenes

Energy Technology Data Exchange (ETDEWEB)

Walsh, Noelle

2008-07-15

Multiply negatively charged aluminium clusters and fullerenes were generated in a Penning trap using the 'electron-bath' technique. Aluminium monoanions were generated using a laser vaporisation source. After this, two-, three- and four-times negatively charged aluminium clusters were generated for the first time. This research marks the first observation of tetra-anionic metal clusters in the gas phase. Additionally, doubly-negatively charged fullerenes were generated. The smallest fullerene dianion observed contained 70 atoms. (orig.)

Spectroscopy of highly ionized atoms

International Nuclear Information System (INIS)

Livingston, A.E.

1987-01-01

The atomic structure and decay characteristics of excited states in multiply ionized atoms represent a fertile testing ground for atomic calculations ranging from accurate ab initio theory for few-electron systems to practical semi-empirical approaches for many-electron species. Excitation of fast ions by thin foils generally produces the highest ionization stages for heavy ions in laboratory sources. The associated characteristics of spectroscopic purity and high time resolution provide unique capabilities for studying the atomic properties of highly-ionized atoms. This report is limited to a brief discussion of three classes of atomic systems that are experiencing current theoretical and experimental interest: precision structure of helium-like ions, fine structure of doubly-excited states, and lifetimes of metastable states. Specific measurements in each of these types of systems are mentioned, with emphasis on the relation to studies involving slow, highly-charged ions

Charge-induced secondary atomization in diffusion flames of electrostatic sprays

Science.gov (United States)

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.

Deterministic Electrical Charge-State Initialization of Single Nitrogen-Vacancy Center in Diamond

Directory of Open Access Journals (Sweden)

Y. Doi

2014-03-01

Full Text Available Apart from applications in classical information-processing devices, the electrical control of atomic defects in solids at room temperature will have a tremendous impact on quantum devices that are based on such defects. In this study, we demonstrate the electrical manipulation of individual prominent representatives of such atomic solid-state defects, namely, the negative charge state of single nitrogen-vacancy defect centers (NV^{−} in diamond. We experimentally demonstrate, deterministic, purely electrical charge-state initialization of individual NV centers. The NV centers are placed in the intrinsic region of a p-i-n diode structure that facilitates the delivery of charge carriers to the defect for charge-state switching. The charge-state dynamics of a single NV center were investigated by time-resolved measurements and a nondestructive single-shot readout of the charge state. Fast charge-state switching rates (from negative to neutrally charged defects, which are greater than 0.72 ± 0.10  μs^{−1}, were realized. Furthermore, in no-operation mode, the realized charge states were stable for presumably much more than 0.45 s. We believe that the results obtained are useful not only for ultrafast electrical control of qubits, long T_{2} quantum memory, and quantum sensors associated with single NV centers but also for classical memory devices based on single atomic storage bits working under ambient conditions.

Polarizational radiation or 'atomic' bremsstrahlung

International Nuclear Information System (INIS)

Ya Amusia, M.

1992-01-01

It is demonstrated that a new kind of continuum spectrum radiation exists, where the mechanism of formation is quite different from that of ordinary bremsstrahlung. The latter originates due to slowing down of the charged projectile in the target field, while the former, called polarization radiation or 'atomic' bremsstrahlung, is a result of radiation either of the target or the projectile particles dipolarly polarized during the collision process. Not only general formulae, but also results of concrete calculations are presented. These demonstrate, that for electron-atom collisions the atomic contribution to the total bremsstrahlung spectrum becomes dominant for photon energies near and above the atomic ionization potential. As to atom-atom or ion-atom collisions, the bremsstrahlung spectrum is completely determined by the atomic contribution. The specific features of the case when the incoming particles are relativistic are discussed at length. A number of examples of colliding pairs are considered, for which the atomic bremsstrahlung process is quite essential: A bare nucleus and an atom, pair of atoms, at least one of which is excited, electron, or atom interacting with a molecule. The same mechanism is essential also in formation of radiation in nuclear and elementary particle collisions. (orig.)

Atomic and molecular beams production and collimation

CERN Document Server

Lucas, Cyril Bernard

2013-01-01

Atomic and molecular beams are employed in physics and chemistry experiments and, to a lesser extent, in the biological sciences. These beams enable atoms to be studied under collision-free conditions and allow the study of their interaction with other atoms, charged particles, radiation, and surfaces. Atomic and Molecular Beams: Production and Collimation explores the latest techniques for producing a beam from any substance as well as from the dissociation of hydrogen, oxygen, nitrogen, and the halogens.The book not only provides the basic expressions essential to beam design but also offers

New spectrometer for charged particles

International Nuclear Information System (INIS)

Wajsfelner, Rene

1970-02-01

This thesis is devoted to the study and development of an electrostatic spectrometer which is not only more accurate for the determination of size distributions of electrically charged radio-active atmospheric aerosols, but which can also be used for measuring the grain-size distribution of any cloud of particles which will previously have been charged according to a known, reproducible law. An experimental study has been made of the development of this precipitator and also of its calibration. The electrical charge on spherical polystyrene latex particles suspended in air by atomization has been studied; a theoretical explanation of these results is put forward. (author) [fr

Radiative charge-transfer lifetime of the excited state of (NaCa)+

International Nuclear Information System (INIS)

Makarov, Oleg P.; Cote, R.; Michels, H.; Smith, W.W.

2003-01-01

New experiments were proposed recently to investigate the regime of cold atomic and molecular ion-atom collision processes in a special hybrid neutral-atom-ion trap under high-vacuum conditions. We study the collisional cooling of laser precooled Ca + ions by ultracold Na atoms. Modeling this process requires knowledge of the radiative lifetime of the excited singlet A 1 Σ + state of the (NaCa) + molecular system. We calculate the rate coefficient for radiative charge transfer using a semiclassical approach. The dipole radial matrix elements between the ground and the excited states, and the potential curves were calculated using complete active space self-consistent field and Moeller-Plesset second-order perturbation theory with an extended Gaussian basis, 6-311+G (3df). The semiclassical charge-transfer rate coefficient was averaged over a thermal Maxwellian distribution. In addition, we also present elastic collision cross sections and the spin-exchange cross section. The rate coefficient for charge transfer was found to be 2.3x10 -16 cm 3 /sec, while those for the elastic and spin-exchange cross sections were found to be several orders of magnitude higher (1.1x10 -8 cm 3 /sec and 2.3x10 -9 cm 3 /sec, respectively). This confirms our assumption that the milli-Kelvin regime of collisional cooling of calcium ions by sodium atoms is favorable with the respect to low loss of calcium ions due to the charge transfer

Systematic comparisons between the 4d spectra of lanthanide atoms and solids

Energy Technology Data Exchange (ETDEWEB)

Radtke, E R [Bonn Univ. (Germany, F.R.). Physikalisches Inst.

1979-02-14

It is shown that the lanthanides can be divided into two groups according to the occupation of the 4f subshell in the solid and in the atom. In the first group the 4d absorption spectrum in the atom and in the solid are similar. In the second group the atomic spectrum of the element with nuclear charge Z corresponds to the solid with nuclear charge (Z + 1). Predictions are made for the 4d spectra of those lanthanides which remain to be observed.

Systematic comparisons between the 4d spectra of lanthanide atoms and solids

International Nuclear Information System (INIS)

Radtke, E.R.

1979-01-01

It is shown that the lanthanides can be divided into two groups according to the occupation of the 4f subshell in the solid and in the atom. In the first group the 4d absorption spectrum in the atom and in the solid are similar. In the second group the atomic spectrum of the element with nuclear charge Z corresponds to the solid with nuclear charge (Z + 1). Predictions are made for the 4d spectra of those lanthanides which remain to be observed. (author)

Protocol Additional to the Agreement between the United States of America and the International Atomic Energy Agency for the Application of Safeguards in the United States of America

International Nuclear Information System (INIS)

2009-01-01

The text of the Protocol Additional to the Agreement between the United States of America and the International Atomic Energy Agency for the Application of Safeguards in the United States of America is reproduced in this document for the information of all Members. The Board of Governors approved the Additional Protocol on 11 June 1998. It was signed in Vienna on 12 June 1998

Charge transfer and ionization occurring in proton- and helium ion-atom collisions

International Nuclear Information System (INIS)

DuBois, R.D.

1985-12-01

Two examples are presented where specific channels have been identified that are responsible for single and double target ionization via direct coulomb ionization or charge transfer processes. Using ratios of absolute cross sections that have been measured for these processes it was shown that an independent electron model should be appropriate for calculating direct double target ionization but generally appears to be inadequate in calculating charge transfer plus ionization and double charge transfer cross sections. At present such detailed information can be obtained only in limited cases. However cross sections with detailed final charge state information should provide stringent tests for present and future theoretical work. 22 refs., 2 figs

Effects of charging and electric field on graphene functionalized with titanium

International Nuclear Information System (INIS)

Gürel, H Hakan; Ciraci, S

2013-01-01

Titanium atoms are adsorbed to graphene with a significant binding energy and render diverse functionalities to it. Carrying out first-principles calculations, we investigated the effects of charging and static electric field on the physical and chemical properties of graphene covered by Ti adatoms. When uniformly Ti covered graphene is charged positively, its antiferromagnetic ground state changes to ferromagnetic metal and attains a permanent magnetic moment. Static electric field applied perpendicularly causes charge transfer between Ti and graphene, and can induce metal–insulator transition. While each Ti adatom adsorbed to graphene atom can hold four hydrogen molecules with a weak binding, these molecules can be released by charging or applying electric field perpendicularly. Hence, it is demonstrated that charging and applied static electric field induce quasi-continuous and side specific modifications in the charge distribution and potential energy of adatoms absorbed to single-layer nanostructures, resulting in fundamentally crucial effects on their physical and chemical properties. (paper)

Isolating and moving single atoms using silicon nanocrystals

Science.gov (United States)

Carroll, Malcolm S.

2010-09-07

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

Radiofrequency-dressed-state potentials for neutral atoms

DEFF Research Database (Denmark)

Hofferberth, S.; Lesanovsky, Igor; Fischer, B.

2006-01-01

Potentials for atoms can be created by external fields acting on properties such as magnetic moment, charge, polarizability, or by oscillating fields that couple internal states. The most prominent realization of the latter is the optical dipole potential formed by coupling ground and electronica......Potentials for atoms can be created by external fields acting on properties such as magnetic moment, charge, polarizability, or by oscillating fields that couple internal states. The most prominent realization of the latter is the optical dipole potential formed by coupling ground...... and electronically excited states of an atom with light. Here, we present an extensive experimental analysis of potentials derived from radiofrequency (RF) coupling of electronic ground states. The coupling is magnetic and the vector character allows the design of versatile microscopic state-dependent potential...... landscapes. Compared with standard magnetic trapping, we find no additional heating or (collisional) loss up to densities of 1015 atoms cm-3. We demonstrate robust evaporative cooling in RF potentials, which allows easy production of Bose-Einstein condensates in complex potentials. Altogether, this makes RF...

Atomic Energy Act with ordinances. 16. ed.

International Nuclear Information System (INIS)

Ziegler, E.

1992-01-01

The convenient edition contains the entire body of German atomic energy and radiation protection laws in their updated version as of June 1992. Thus it also takes the amendments of the Atomic Energy Act (Article 22 Paragraph 1 Sentence 1 and Paragraph 3 as well as Article 46 Paragraph 3 Atomic Energy Act) into account on the basis of the Law on the Establishment of a Federal Export Office from February 28, 1992 (Code of Federal Laws I, pp. 376 ff). As a result of this law, which became effective as of April 1, 1992, within the scope of business of the Federal Ministry for Economic Affairs, a federal export office was established which was endowed with the status of a federal agency. This office is in charge of administrative and supervisory tasks on the federal level. Within the framework of the atomic energy law this agency is in charge of export and import permits as well as the supervision of the export and import of nuclear fuel and other radioactive materials. (orig./HP) [de

Probing the Importance of Charge Flux in Force Field Modeling.

Science.gov (United States)

Sedghamiz, Elaheh; Nagy, Balazs; Jensen, Frank

2017-08-08

We analyze the conformational dependence of atomic charges and molecular dipole moments for a selection of ∼900 conformations of peptide models of the 20 neutral amino acids. Based on a set of reference density functional theory calculations, we partition the changes into effects due to changes in bond distances, bond angles, and torsional angles and into geometry and charge flux contributions. This allows an assessment of the limitations of fixed charge force fields and indications for how to design improved force fields. The torsional degrees of freedom are the main contribution to conformational changes of atomic charges and molecular dipole moments, but indirect effects due to change in bond distances and angles account for ∼25% of the variation. Charge flux effects dominate for changes in bond distances and are also the main component of the variation in bond angles, while they are ∼25% compared to the geometry variations for torsional degrees of freedom. The geometry and charge flux contributions to some extent produce compensating effects.

ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server

OpenAIRE

Medeiros, Diogo de Jesus; Cortopassi, Wilian Augusto; Costa França, Tanos Celmar; Pimentel, André Silva

2013-01-01

The suitable computation of accurate atomic charges for the GROMACS topology *.itp files of small molecules, generated in the PRODRG server, has been a tricky task nowadays because it does not calculate atomic charges using an ab initio method. Usually additional steps of structure optimization and charges calculation, followed by a tedious manual replacement of atomic charges in the *.itp file, are needed. In order to assist this task, we report here the ITP Adjuster 1.0, a utility program d...

Sub-Angstrom Atomic-Resolution Imaging of Heavy Atoms to Light Atoms

Energy Technology Data Exchange (ETDEWEB)

O' Keefe, Michael A.; Shao-Horn, Yang

2003-05-23

Three decades ago John Cowley and his group at ASU achieved high-resolution electron microscope images showing the crystal unit cell contents at better than 4Angstrom resolution. Over the years, this achievement has inspired improvements in resolution that have enabled researchers to pinpoint the positions of heavy atom columns within the cell. More recently, this ability has been extended to light atoms as resolution has improved. Sub-Angstrom resolution has enabled researchers to image the columns of light atoms (carbon, oxygen and nitrogen) that are present in many complex structures. By using sub-Angstrom focal-series reconstruction of the specimen exit surface wave to image columns of cobalt, oxygen, and lithium atoms in a transition metal oxide structure commonly used as positive electrodes in lithium rechargeable batteries, we show that the range of detectable light atoms extends to lithium. HRTEM at sub-Angstrom resolution will provide the essential role of experimental verification for the emergent nanotech revolution. Our results foreshadow those to be expected from next-generation TEMs with Cs-corrected lenses and monochromated electron beams.

Configuration interaction in charge exchange spectra of tin and xenon

Science.gov (United States)

D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

2011-06-01

Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

Electron loss from hydrogen-like highly charged ions in collisions with electrons, protons and light atoms

Science.gov (United States)

Lyashchenko, K. N.; Andreev, O. Yu; Voitkiv, A. B.

2018-03-01

We consider electron loss from a hydrogen-like highly charged ion (HCI) in relativistic collisions with hydrogen and helium in the range of impact velocities v min ≤ v ≤ v max (v min and v max correspond to the threshold energy ε th for electron loss in collisions with a free electron and to ≈5 ε th, respectively) where any reliable data for loss cross sections are absent. In this range, where the loss process is characterized by large momentum transfers, we express it in terms of electron loss in collisions with equivelocity protons and electrons and explore by performing a detailed comparative study of these subprocesses. Our results, in particular, show that: (i) compared to equivelocity electrons protons are more effective in inducing electron loss, (ii) the relative effectiveness of electron projectiles grows with increase in the atomic number of a HCI, (iii) collisions with protons and electrons lead to a qualitatively different population of the final-state-electron momentum space and even when the total loss cross sections in these collisions become already equal the spectra of the outgoing electrons still remain quite different in almost the entire volume of the final-state-electron momentum space, (iv) in collisions with hydrogen and helium the contributions to the loss process from the interactions with the nucleus and the electron(s) of the atom could be rather well separated in a substantial part of the final-state-electron momentum space.

Resonance charge exchange processes

International Nuclear Information System (INIS)

Duman, E.L.; Evseev, A.V.; Eletskij, A.V.; Radtsig, A.A.; Smirnov, B.M.

1979-01-01

The calculation results for the resonance charge exchange cross sections for positive and negative atomic and molecular ions are given. The calculations are performed on the basis of the asymptotic theory. The factors affecting the calculation accuracy are analysed. The calculation data for 28 systems are compared with the experiment

Conduction channels at finite bias in single-atom gold contacts

DEFF Research Database (Denmark)

Brandbyge, Mads; Kobayashi, Nobuhiko; Tsukada, Masaru

1999-01-01

We consider the effect of a finite voltage bias on the conductance of single-atom gold contacts. We employ a nonorthogonal spn-tight-binding Hamiltonian combined with a local charge neutrality assumption. The conductance and charge distributions for finite bias are calculated using the nonequilib......We consider the effect of a finite voltage bias on the conductance of single-atom gold contacts. We employ a nonorthogonal spn-tight-binding Hamiltonian combined with a local charge neutrality assumption. The conductance and charge distributions for finite bias are calculated using...... of the eigenchannels projected onto tight-binding orbitals. We find a single almost fully transmitting channel with mainly s character for low bias while for high bias this channel becomes less transmitting and additional channels involving only d orbitals start to conduct....

Symmetric Atom–Atom and Ion–Atom Processes in Stellar Atmospheres

Directory of Open Access Journals (Sweden)

Vladimir A. Srećković

2017-12-01

Full Text Available We present the results of the influence of two groups of collisional processes (atom–atom and ion–atom on the optical and kinetic properties of weakly ionized stellar atmospheres layers. The first type includes radiative processes of the photodissociation/association and radiative charge exchange, the second one the chemi-ionisation/recombination processes with participation of only hydrogen and helium atoms and ions. The quantitative estimation of the rate coefficients of the mentioned processes were made. The effect of the radiative processes is estimated by comparing their intensities with those of the known concurrent processes in application to the solar photosphere and to the photospheres of DB white dwarfs. The investigated chemi-ionisation/recombination processes are considered from the viewpoint of their influence on the populations of the excited states of the hydrogen atom (the Sun and an M-type red dwarf and helium atom (DB white dwarfs. The effect of these processes on the populations of the excited states of the hydrogen atom has been studied using the general stellar atmosphere code, which generates the model. The presented results demonstrate the undoubted influence of the considered radiative and chemi- ionisation/recombination processes on the optical properties and on the kinetics of the weakly ionized layers in stellar atmospheres.

Dynamic space charge behaviour in polymeric DC cables

DEFF Research Database (Denmark)

Rasmussen, Claus Nygaard; Holbøll, Joachim; Henriksen, Mogens

2002-01-01

The use of extruded insulation for DC cables involves a risk of local electric field enhancement, caused by a space charge build-up within the dielectric. In this work, the theory of charge generation and transport in polymers is applied in a numerical computer model in order to predict...... the formation and transport of space charges in a polymeric dielectric. The model incorporates the processes of field assisted electron-hole pair generation from impurity atoms, trapping and charge injection at the electrodes. Its aim has been to study the field- and temperature dependent dynamic behaviour...

129I Moessbauer spectroscopic study of several n-σ charge-transfer complexes of iodine with thioethers

International Nuclear Information System (INIS)

Sakai, Hiroshi; Matsuyama, Tomochika; Maeda, Yutaka

1986-01-01

129 I Moessbauer studies have been made of n-σ charge-transfer complexes of iodine with thioethers, such as thiane, 1,4-oxathiane, and 1,4-dithiane. The spectra of these complexes consist of two sets of quadrupole octets, corresponding to the bridging and terminal iodine atoms. The transferred charges from the thioethers are localized on the terminal iodine atoms, and the bridging iodine atoms have slightly positive charges. This result can be well explained in terms of a covalent bond between the sulfur and bridging iodine atoms or the MO treatment of a delocalized three-center four-electron bonding. The contributions of the dative structure to the ground state are estimated to be 36, 28, and 24 % for thiane-iodine, 1,4-oxathiane-iodine, and 1,4-dithiane-iodine respectively. The nature of the charge-transfer bond is discussed in comparison with amine-iodine complexes. (author)

Report of the workshop on accelerator-based atomic and molecular science

International Nuclear Information System (INIS)

Meyerhof, W.E.

1981-01-01

This Workshop, held in New London, NH on July 27-30, 1980, had a registration of 43, representing an estimated one-third of all principal investigators in the United States in this research subfield. The workshop was organized into 5 working groups for the purpose of (1) identifying some vital physics problems which experimental and theoretical atomic and molecular science can address with current and projected techniques; (2) establishing facilities and equipment needs required to realize solutions to these problems; (3) formulating suggestions for a coherent national policy concerning this discipline; (4) assessing and projecting the manpower situation; and (5) evaluating the relations of this interdisciplinary science to other fields. Recommedations deal with equipment and operating costs for small accelerator laboratories, especially at universities; instrumentation of ion beam lines dedicated to atomic and molecular science at some large accelerators; development of low-velocity, high charge-state ion sources; synchrotron light sources; improvement or replacement of tandem van de Graaff accelerators; high-energy beam lines for atomic physics; the needs for postdoctoral support in this subfield; new accelerator development; need for representatives from atomic and molecular science on program committees for large national accelerator facilities; and the contributions the field can make to applied physics problems

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

Science.gov (United States)

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

2017-08-01

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

Cathodic hydrogen charging of zinc

International Nuclear Information System (INIS)

Panagopoulos, C.N.; Georgiou, E.P.; Chaliampalias, D.

2014-01-01

Highlights: •Incorporation of hydrogen into zinc and formation of zinc hydrides. •Investigation of surface residual stresses due to hydrogen diffusion. •Effect of hydrogen diffusion and hydride formation on mechanical properties of Zn. •Hydrogen embrittlement phenomena in zinc. -- Abstract: The effect of cathodic hydrogen charging on the structural and mechanical characteristics of zinc was investigated. Hardening of the surface layers of zinc, due to hydrogen incorporation and possible formation of ZnH 2 , was observed. In addition, the residual stresses brought about by the incorporation of hydrogen atoms into the metallic matrix, were calculated by analyzing the obtained X-ray diffraction patterns. Tensile testing of the as-received and hydrogen charged specimens revealed that the ductility of zinc decreased significantly with increasing hydrogen charging time, for a constant value of charging current density, and with increasing charging current density, for a constant value of charging time. However, the ultimate tensile strength of this material was slightly affected by the hydrogen charging procedure. The cathodically charged zinc exhibited brittle transgranular fracture at the surface layers and ductile intergranular fracture at the deeper layers of the material

AtomDB: Expanding an Accessible and Accurate Atomic Database for X-ray Astronomy

Science.gov (United States)

Smith, Randall

Since its inception in 2001, the AtomDB has become the standard repository of accurate and accessible atomic data for the X-ray astrophysics community, including laboratory astrophysicists, observers, and modelers. Modern calculations of collisional excitation rates now exist - and are in AtomDB - for all abundant ions in a hot plasma. AtomDB has expanded beyond providing just a collisional model, and now also contains photoionization data from XSTAR as well as a charge exchange model, amongst others. However, building and maintaining an accurate and complete database that can fully exploit the diagnostic potential of high-resolution X-ray spectra requires further work. The Hitomi results, sadly limited as they were, demonstrated the urgent need for the best possible wavelength and rate data, not merely for the strongest lines but for the diagnostic features that may have 1% or less of the flux of the strong lines. In particular, incorporation of weak but powerfully diagnostic satellite lines will be crucial to understanding the spectra expected from upcoming deep observations with Chandra and XMM-Newton, as well as the XARM and Athena satellites. Beyond incorporating this new data, a number of groups, both experimental and theoretical, have begun to produce data with errors and/or sensitivity estimates. We plan to use this to create statistically meaningful spectral errors on collisional plasmas, providing practical uncertainties together with model spectra. We propose to continue to (1) engage the X-ray astrophysics community regarding their issues and needs, notably by a critical comparison with other related databases and tools, (2) enhance AtomDB to incorporate a large number of satellite lines as well as updated wavelengths with error estimates, (3) continue to update the AtomDB with the latest calculations and laboratory measurements, in particular velocity-dependent charge exchange rates, and (4) enhance existing tools, and create new ones as needed to

Ultralight Cut-Paper-Based Self-Charging Power Unit for Self-Powered Portable Electronic and Medical Systems.

Science.gov (United States)

Guo, Hengyu; Yeh, Min-Hsin; Zi, Yunlong; Wen, Zhen; Chen, Jie; Liu, Guanlin; Hu, Chenguo; Wang, Zhong Lin

2017-05-23

The development of lightweight, superportable, and sustainable power sources has become an urgent need for most modern personal electronics. Here, we report a cut-paper-based self-charging power unit (PC-SCPU) that is capable of simultaneously harvesting and storing energy from body movement by combining a paper-based triboelectric nanogenerator (TENG) and a supercapacitor (SC), respectively. Utilizing the paper as the substrate with an assembled cut-paper architecture, an ultralight rhombic-shaped TENG is achieved with highly specific mass/volume charge output (82 nC g -1 /75 nC cm -3 ) compared with the traditional acrylic-based TENG (5.7 nC g -1 /5.8 nC cm -3 ), which can effectively charge the SC (∼1 mF) to ∼1 V in minutes. This wallet-contained PC-SCPU is then demonstrated as a sustainable power source for driving wearable and portable electronic devices such as a wireless remote control, electric watch, or temperature sensor. This study presents a potential paper-based portable SCPU for practical and medical applications.

Sources for charged particles

International Nuclear Information System (INIS)

Arianer, J.

1997-01-01

This document is a basic course on charged particle sources for post-graduate students and thematic schools on large facilities and accelerator physics. A simple but precise description of the creation and the emission of charged particles is presented. This course relies on every year upgraded reference documents. Following relevant topics are considered: electronic emission processes, technological and practical considerations on electron guns, positron sources, production of neutral atoms, ionization, plasma and discharge, different types of positive and negative ion sources, polarized particle sources, materials for the construction of ion sources, low energy beam production and transport. (N.T.)

Triboelectric charge generation by semiconducting SnO2 film grown by atomic layer deposition

Science.gov (United States)

Lee, No Ho; Yoon, Seong Yu; Kim, Dong Ha; Kim, Seong Keun; Choi, Byung Joon

2017-07-01

Improving the energy harvesting efficiency of triboelectric generators (TEGs) requires exploring new types of materials that can be used, and understanding their properties. In this study, we have investigated semiconducting SnO2 thin films as friction layers in TEGs, which has not been explored thus far. Thin films of SnO2 with various thicknesses were grown by atomic layer deposition on Si substrates. Either polymer or glass was used as counter friction layers. Vertical contact/separation mode was utilized to evaluate the TEG efficiency. The results indicate that an increase in the SnO2 film thickness from 5 to 25 nm enhances the triboelectric output voltage of the TEG. Insertion of a 400-nm-thick Pt sub-layer between the SnO2 film and Si substrate further increased the output voltage up to 120 V in a 2 cm × 2 cm contact area, while the enhancement was cancelled out by inserting a 10-nm-thick insulating Al2O3 film between SnO2 and Pt films. These results indicate that n-type semiconducting SnO2 films can provide triboelectric charge to counter-friction layers in TEGs.[Figure not available: see fulltext.

Room-temperature current blockade in atomically defined single-cluster junctions

Science.gov (United States)

Lovat, Giacomo; Choi, Bonnie; Paley, Daniel W.; Steigerwald, Michael L.; Venkataraman, Latha; Roy, Xavier

2017-11-01

Fabricating nanoscopic devices capable of manipulating and processing single units of charge is an essential step towards creating functional devices where quantum effects dominate transport characteristics. The archetypal single-electron transistor comprises a small conducting or semiconducting island separated from two metallic reservoirs by insulating barriers. By enabling the transfer of a well-defined number of charge carriers between the island and the reservoirs, such a device may enable discrete single-electron operations. Here, we describe a single-molecule junction comprising a redox-active, atomically precise cobalt chalcogenide cluster wired between two nanoscopic electrodes. We observe current blockade at room temperature in thousands of single-cluster junctions. Below a threshold voltage, charge transfer across the junction is suppressed. The device is turned on when the temporary occupation of the core states by a transiting carrier is energetically enabled, resulting in a sequential tunnelling process and an increase in current by a factor of ∼600. We perform in situ and ex situ cyclic voltammetry as well as density functional theory calculations to unveil a two-step process mediated by an orbital localized on the core of the cluster in which charge carriers reside before tunnelling to the collector reservoir. As the bias window of the junction is opened wide enough to include one of the cluster frontier orbitals, the current blockade is lifted and charge carriers can tunnel sequentially across the junction.

Calculation of the electric potential around two identical atoms or ions

International Nuclear Information System (INIS)

Salzmann, D.

1994-01-01

Problems of diatomic molecules and atom-atom collisions, in which two identical atoms take part, or nearest-neighbor interactions in hot plasmas require the computations of the electric potential and the electron charge distribution around such a two-centered object. The electric potential around two such identical atoms or ions fulfills special symmetry conditions. These symmetries include a cylindrical symmetry around the line connecting the centers of the two atoms and a reflection symmetry around the plane perpendicular to this line halfway between the two atoms. When the two atoms are far apart, the asymptotic behavior of the charge-state distribution and the potential are those of two separated isolated atoms each of which can be expanded into multipole components around its nucleus. We define a set of new functions T mk (y,y n ) Eq. (2.25), which connect the various multipole components of the electric potential to those of the electron charge distribution in such a two-identical-atom problem, and which take into account all the above symmetry conditions. The great advantage of these transformation functions is the fact that by accounting for the above symmetry conditions, the three-dimensional integration required for the computation of the local electric microfield directly from the Poisson equation is practically reduced to a one-dimensional one. It is shown that the use of these functions greatly reduces the complexity and computation times of problems in which two identical atoms are involved, particularly for high-Z atoms. Explicit exact formulas are given for the computation of the T mk functions. An example is given which illustrates the use of these functions in first-order perturbation theory. For this special class of problems the procedure presented here results in a closed recursive equation, in which the interatomic distance is the only free parameter

A kilobyte rewritable atomic memory

Science.gov (United States)

Kalff, Floris; Rebergen, Marnix; Fahrenfort, Nora; Girovsky, Jan; Toskovic, Ranko; Lado, Jose; FernáNdez-Rossier, JoaquíN.; Otte, Sander

The ability to manipulate individual atoms by means of scanning tunneling microscopy (STM) opens op opportunities for storage of digital data on the atomic scale. Recent achievements in this direction include data storage based on bits encoded in the charge state, the magnetic state, or the local presence of single atoms or atomic assemblies. However, a key challenge at this stage is the extension of such technologies into large-scale rewritable bit arrays. We demonstrate a digital atomic-scale memory of up to 1 kilobyte (8000 bits) using an array of individual surface vacancies in a chlorine terminated Cu(100) surface. The chlorine vacancies are found to be stable at temperatures up to 77 K. The memory, crafted using scanning tunneling microscopy at low temperature, can be read and re-written automatically by means of atomic-scale markers, and offers an areal density of 502 Terabits per square inch, outperforming state-of-the-art hard disk drives by three orders of magnitude.

Schwinger variational principle in scattering problems of charged particles on mesic atoms and atoms

International Nuclear Information System (INIS)

Belyaev, V.B.; Zubarev, A.L.; Podkopaev, A.P.

1978-01-01

The Schwinger variational principle is applied to solve the problems of atomic physics. A separable approximation for a Hamiltonian of a bound subsystem is used. The length of e + H-scattering and the elastic p(dμ)-scattering cross section are calculated in the second Born approximation

Limits to differences in active and passive charges

OpenAIRE

Laemmerzahl, C.; Macias, A.; Mueller, H.

2007-01-01

We explore consequences of a hypothetical difference between active charges, which generate electric fields, and passive charges, which respond to them. A confrontation to experiments using atoms, molecules, or macroscopic matter yields limits on their fractional difference at levels down to 10^-21, which at the same time corresponds to an experimental confirmation of Newtons third law.

Charge-transfer cross sections of ground state He+ ions in collisions with He atoms and simple molecules in the energy range below 4.0 keV

International Nuclear Information System (INIS)

Kusakabe, Toshio; Kitamuro, Satoshi; Nakai, Yohta; Tawara, Hiroyuki; Sasao, Mamiko

2012-01-01

Charge-transfer cross sections of the ground state He + ions in collisions with He atoms and simple molecules (H 2 , D 2 , N 2 , CO and CO 2 ) have been measured in the energy range of 0.20 to 4.0 keV with the initial growth rate method. Since previously published experimental data are scattered in the low energy region, the present observations would provide reasonably reliable cross section data below 4 keV. The charge transfer accompanied by dissociation of product molecular ion can be dominant at low energies for molecular targets. In He + + D 2 collisions, any isotope effect was not observed over the present energy range, compared to H 2 molecule. (author)

Silicon Nanowire/Polymer Hybrid Solar Cell-Supercapacitor: A Self-Charging Power Unit with a Total Efficiency of 10.5.

Science.gov (United States)

Liu, Ruiyuan; Wang, Jie; Sun, Teng; Wang, Mingjun; Wu, Changsheng; Zou, Haiyang; Song, Tao; Zhang, Xiaohong; Lee, Shuit-Tong; Wang, Zhong Lin; Sun, Baoquan

2017-07-12

An integrated self-charging power unit, combining a hybrid silicon nanowire/polymer heterojunction solar cell with a polypyrrole-based supercapacitor, has been demonstrated to simultaneously harvest solar energy and store it. By efficiency enhancement of the hybrid nanowire solar cells and a dual-functional titanium film serving as conjunct electrode of the solar cell and supercapacitor, the integrated system is able to yield a total photoelectric conversion to storage efficiency of 10.5%, which is the record value in all the integrated solar energy conversion and storage system. This system may not only serve as a buffer that diminishes the solar power fluctuations from light intensity, but also pave its way toward cost-effective high efficiency self-charging power unit. Finally, an integrated device based on ultrathin Si substrate is demonstrated to expand its feasibility and potential application in flexible energy conversion and storage devices.

Sturmian functions in a L{sup 2} basis: Critical nuclear charge for N-electron atoms

Energy Technology Data Exchange (ETDEWEB)

Frapiccini, A.L. [Departamento de Fisica, Universidad Nacional del Sur, Bahia Blanca (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina)], E-mail: afrapic@uns.edu.ar; Gasaneo, G. [Departamento de Fisica, Universidad Nacional del Sur, Bahia Blanca (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Colavecchia, F.D. [Centro Atomico Bariloche, San Carlos de Bariloche, Rio Negro (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Mitnik, D. [Instituto de Astronomia y Fisica del Espacio and, Departamento de Fisica, Universidad de Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina)

2007-10-15

Two particle Sturmian functions [M. Rotenberg, Ann. Phys., NY 19 (1962) 262; S.V. Khristenko, Theor. Math. Fiz. 22 (1975) 31 (Engl. Transl. Theor. Math. Phys. 22, 21)] for a short range potentials are obtained by expanding the solution of the Schroedinger equation in a finite L{sup 2}Laguerre-type basis. These functions are chosen to satisfy certain boundary conditions, such as regularity at the origin and the correct asymptotic behavior according to the energy domain: exponential decay for negative energy and outgoing (incoming or standing wave) for positive energy. The set of eigenvalues obtained is discrete for both positive and negative energies. This Sturmian basis is used to solve the Schroedinger equation for a one-particle model potential [A.V. Sergeev, S. Kais, J. Quant. Chem. 75 (1999) 533] to describe the motion of a loosely bound electron in a multielectron atom. Values of the two parameters of the potential are computed to represent the Helium isoelectronic series and the critical nuclear charge Z{sub c} is found, in good agreement with previous calculations.

Distribution of a vacuum charge near supercharged nuclei

International Nuclear Information System (INIS)

Migdal, A.B.; Popov, V.S.; Voskresenskij, D.N.; Gosudarstvennyj Komitet po Ispol'zovaniyu Atomnoj Ehnergii SSSR, Moscow. Inst. Teoreticheskoj i Ehksperimental'noj Fiziki)

1977-01-01

The distribution of a vacuum charge near super-critical nuclei (Ze 2 > > 1) is found. The calculation is performed in the Thomas - Fermi approximation extended to the relativistic case. The characteristic parameter in the present problem is Ze 3 approximately Z/1600. For Ze 3 approximately 1 the total charge of the vacuum shell becomes comparable to the nuclear charge Z. The relativistic Thomas - Fermi equation for the vacuum shell of a supercritical atom is solved analytically for two extreme cases, Ze 3 3 > > 1. In the intermediate region, Ze 3 approximately 1, the equation is solved numerically. The Thomas - Fermi equation for a neutral atom (in which not only the vacuum but external electron shells as well are filled up) and also the equation in which allowance is made for exchange and correlation corrections (relativistic generalization of the Thomas -Fermi - Dirac equation) are also considered

Lasers probe the atomic nucleus

International Nuclear Information System (INIS)

Eastham, D.

1986-01-01

The article is contained in a booklet on the Revised Nuffield Advanced Physics Course, and concentrates on two techniques to illustrate how lasers probe the atomic nucleus. Both techniques employ resonance fluorescence spectroscopy for obtaining atomic transition energies. The first uses lasers to determine the change in the nuclear charge radius with isotope, the second concerns the use of lasers for ultrasensitive detection of isotopes and elements. The application of lasers in resonance ionization spectroscopy and proton decay is also described. (UK)

Charge sharing and charge loss in a cadmium-zinc-telluride fine-pixel detector array

International Nuclear Information System (INIS)

Gaskin, J.A.; Sharma, D.P.; Ramsey, B.D.

2003-01-01

Because of its high atomic number, room temperature operation, low noise, and high spatial resolution a cadmium-zinc-telluride multi-pixel detector is ideal for hard X-ray astrophysical observation. As part of on-going research at MSFC to develop multi-pixel CdZnTe detectors for this purpose, we have measured charge sharing and charge loss for a 4x4 (750 μm pitch), 1 mm thick pixel array and modeled these results using a Monte-Carlo simulation. This model was then used to predict the amount of charge sharing for a much finer pixel array (with a 300 μm pitch). Future work will enable us to compare the simulated results for the finer array to measured values

Physics through the 1990s: Atomic, molecular, and optical physics

International Nuclear Information System (INIS)

1986-01-01

This report was prepared by the Panel on Atomic, Molecular, and Optical Physics of the Physics Survey Committee in response to its charge to describe the field, to characterize the recent advances, and to identify the current frontiers of research. Some of the areas discussed are: atomic structure, atomic dynamics, accelerator-based atomic physics, molecular photoionization and electron-molecule scattering, astrophysics, laser spectroscopy, atmospheric physics, plasma physics, and applications

Changes in charge density vs changes in formal oxidation states: The case of Sn halide perovskites and their ordered vacancy analogues

Energy Technology Data Exchange (ETDEWEB)

Dalpian, Gustavo M.; Liu, Qihang; Stoumpos, Constantinos C.; Douvalis, Alexios P.; Balasubramanian, Mahalingam; Kanatzidis, Mercouri G.; Zunger, Alex

2017-07-01

Shifting the Fermi energy in solids by doping, defect formation, or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations. In the traditional chemistry textbook, such changes are often described by the formal oxidation states (FOS) whereby a single atom type is presumed to absorb the full burden of the perturbation (change in charge) of the whole compound. In the present paper, we analyze the changes in the position-dependence charge density due to shifts of the Fermi energy on a general physical basis, comparing with the view of the FOS picture. We use the halide perovskites CsSnX3 (X = F, Cl, Br, I) as examples for studying the general principle. When the solar absorber CsSnI3 (termed 113) loses 50% of its Sn atoms, thereby forming the ordered vacancy compound Cs2SnI6 (termed 216), the Sn is said in the FOS picture to change from Sn(II) to Sn(IV). To understand the electronic properties of these two groups we studied the 113 and 216 compound pairs CsSnCl3 and Cs2SnCl6, CsSnBr3 and Cs2SnBr6, and CsSnI3 and Cs2SnI6, complementing them by CsSnF3 and Cs2SnF6 in the hypothetical cubic structure for completing the chemical trends. These materials were also synthesized by chemical routes and characterized by x-ray diffraction, 119Sn-Mössbauer spectroscopy, and K-edge x-ray absorption spectroscopy. We find that indeed in going from 113 to 216 (equivalent to the introduction of two holes per unit) there is a decrease in the s charge on Sn, in agreement with the FOS picture. However, at the same time, we observe an increase of the p charge via downshift of the otherwise unoccupied p level, an effect that tends to replenish much of the lost s charge. At the end, the change in the charge on the Sn site as a result of adding two holes to the unit cell is rather small. This effect is theoretically explained as a “self-regulating response” [Raebiger, Lany

Detecting device of atomic probe

International Nuclear Information System (INIS)

Nikonenkov, N.V.

1979-01-01

Operation of an atomic-probe recording device is discussed in detail and its flowsheet is given. The basic elements of the atomic-probe recording device intented for microanalysis of metals and alloys in an atomic level are the storage oscillograph with a raster-sweep unit, a two-channel timer using frequency meters, a digital printer, and a control unit. The digital printer records information supplied by four digital devices (two frequency meters and two digital voltmeters) in a four-digit binary-decimal code. The described device provides simultaneous recording of two ions produced per one vaporation event

United nations scientific committee on the effects of atomic radiation (UNSCEAR) and its forty-ninth session

International Nuclear Information System (INIS)

Pan Ziqiang; Xiu Binglin

2000-01-01

The author describes the brief history of United Nations Scientific Committee on the Effects of Atomic Radiation and main issues under discussion at the Forty-ninth session of UNSCEAR. During the session UNSCEAR completed its 2000 Report and scientific Annexes to the General Assembly. The report with scientific Annexes will be published in this year. The author discusses noticeable aspects and make a suggestion for future work

A new technique for the study of charge transfer in multiply charged ion-ion collisions

International Nuclear Information System (INIS)

Shinpaugh, J.L.; Meyer, F.W.; Datz, S.

1994-01-01

While large cross sections (>10 -16 cm 2 ) have been predicted for resonant charge transfer in ion-ion collisions, no experimental data exist for multiply charged systems. A novel technique is being developed at the ORNL ECR facility to allow study of symmetric charge exchange in multiply charged ion-ion collisions using a single ion source. Specific intra-beam charge transfer collisions occurring in a well-defined interaction region labeled by negative high voltage are identified and analyzed by electrostatic analysis in combination with ion time-of-flight coincidence detection of the collision products. Center-of-mass collision energies from 400 to 1000 eV are obtained by varying source and labeling-cell voltages. In addition, by the introduction of a target gas into the high-voltage cell, this labeling-voltage method allows measurement of electron-capture and -loss cross sections for ion-atom collisions. Consequently, higher collision energies can be investigated without the requirement of placing the ECR source on a high-voltage platform

Charge-transfer collisions for polarized ion sources

International Nuclear Information System (INIS)

Schlachter, A.S.

1983-06-01

Charge-transfer processes relevant to polarized ion sources are discussed and results are summarized. The primary atom discussed is hydrogen, with particulr emphasis on H - formation. Heavier negative ions are briefly discussed

Direct Probing of Polarization Charge at Nanoscale Level

Energy Technology Data Exchange (ETDEWEB)

Kwon, Owoong [Sungkyunkwan Univ., Suwon (Republic of Korea). School of Advanced Materials and Engineering; Seol, Daehee [Sungkyunkwan Univ., Suwon (Republic of Korea). School of Advanced Materials and Engineering; Lee, Dongkyu [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Han, Hee [Korea Research Inst. of Standards and Science (KRISS), Daejeon (South Korea); Lindfors-Vrejoiu, Ionela [Univ. of Cologne (Germany). Physics Inst.; Lee, Woo [Korea Research Inst. of Standards and Science (KRISS), Daejeon (South Korea); Jesse, Stephen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences; Lee, Ho Nyung [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Kalinin, Sergei V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences; Alexe, Marin [Univ. of Warwick, Coventry (United Kingdom). Dept. of Physics; Kim, Yunseok [Sungkyunkwan Univ., Suwon (Republic of Korea). School of Advanced Materials and Engineering

2017-11-14

Ferroelectric materials possess spontaneous polarization that can be used for multiple applications. Owing to a long-term development of reducing the sizes of devices, the preparation of ferroelectric materials and devices is entering the nanometer-scale regime. In order to evaluate the ferroelectricity, there is a need to investigate the polarization charge at the nanoscale. Nonetheless, it is generally accepted that the detection of polarization charges using a conventional conductive atomic force microscopy (CAFM) without a top electrode is not feasible because the nanometer-scale radius of an atomic force microscopy (AFM) tip yields a very low signal-to-noise ratio. But, the detection is unrelated to the radius of an AFM tip and, in fact, a matter of the switched area. In this work, the direct probing of the polarization charge at the nanoscale is demonstrated using the positive-up-negative-down method based on the conventional CAFM approach without additional corrections or circuits to reduce the parasitic capacitance. The polarization charge densities of 73.7 and 119.0 µC cm^-2 are successfully probed in ferroelectric nanocapacitors and thin films, respectively. The results we obtained show the feasibility of the evaluation of polarization charge at the nanoscale and provide a new guideline for evaluating the ferroelectricity at the nanoscale.

Anomalous atomic volume of alpha-Pu

DEFF Research Database (Denmark)

Kollar, J.; Vitos, Levente; Skriver, Hans Lomholt

1997-01-01

We have performed full charge-density calculations for the equilibrium atomic volumes of the alpha-phase light actinide metals using the local density approximation (LDA) and the generalized gradient approximation (GGA). The average deviation between the experimental and the GGA atomic radii is 1.......3%. The comparison between the LDA and GGA results show that the anomalously large atomic volume of alpha-Pu relative to alpha-Np can be ascribed to exchange-correlation effects connected with the presence of low coordinated sites in the structure where the f electrons are close to the onset of localization...

Multipolar electrostatics for proteins: atom-atom electrostatic energies in crambin.

Science.gov (United States)

Yuan, Yongna; Mills, Matthew J L; Popelier, Paul L A

2014-02-15

Accurate electrostatics necessitates the use of multipole moments centered on nuclei or extra point charges centered away from the nuclei. Here, we follow the former alternative and investigate the convergence behavior of atom-atom electrostatic interactions in the pilot protein crambin. Amino acids are cut out from a Protein Data Bank structure of crambin, as single amino acids, di, or tripeptides, and are then capped with a peptide bond at each side. The atoms in the amino acids are defined through Quantum Chemical Topology (QCT) as finite volume electron density fragments. Atom-atom electrostatic energies are computed by means of a multipole expansion with regular spherical harmonics, up to a total interaction rank of L = ℓA+ ℓB + 1 = 10. The minimum internuclear distance in the convergent region of all the 15 possible types of atom-atom interactions in crambin that were calculated based on single amino acids are close to the values calculated from di and tripeptides. Values obtained at B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVTZ levels are only slightly larger than those calculated at HF/6-31G(d,p) level. This convergence behavior is transferable to the well-known amyloid beta polypeptide Aβ1-42. Moreover, for a selected central atom, the influence of its neighbors on its multipole moments is investigated, and how far away this influence can be ignored is also determined. Finally, the convergence behavior of AMBER becomes closer to that of QCT with increasing internuclear distance. Copyright © 2013 Wiley Periodicals, Inc.

Classical/quantum correspondence in state selective charge transfer and excitation reactions involving highly charged ions and hydrogen

International Nuclear Information System (INIS)

Purkait, M

2009-01-01

State selective charge transfer and excitation cross sections for collisions of Ne q+ (q = 1-10) with atomic hydrogen are calculated within the framework of Classical Trajectory Monte Carlo (CTMC) method and Boundary Corrected Continuum Intermediate State (BCCIS) approximation.

Fifty years of 'Atoms for Peace'

International Nuclear Information System (INIS)

Heller, W.

2004-01-01

Fifty years ago, on December 8, 1953, the then U.S. President, Dwight D. Eisenhower, in his famous speech before the General Assembly of the United Nations proclaimed his 'Atoms for Peace' program, which was to initiate a policy of international cooperation. The event had been preceded by a policy of the United States intended to guarantee to the United States the monopoly in the production and use of nuclear weapons, which ultimately failed because of the resistance of the Soviet Union. The doctrine of a technological monopoly in the nuclear field was to be changed in favor of cooperative ventures under the rigorous control of the United States. The 1954 Atomic Energy Act clearly formulated the will to cooperate. Following a U.S. initiative, the International Atomic Energy Agency (IAEA) was founded in 1956 to assist in transfers of nuclear technology and assume controlling functions to prevent abuse for non-peaceful purposes. Quite a number of countries used the 'Atoms for Peace' offer to develop nuclear power in very close cooperation with American industry and depending on U.S. nuclear fuel supply. On the whole, 'Atoms for Peace' has paved the way to a worldwide peaceful use of nuclear power. (orig.)

Protein Nano-Object Integrator (ProNOI for generating atomic style objects for molecular modeling

Directory of Open Access Journals (Sweden)

Smith Nicholas

2012-12-01

Full Text Available Abstract Background With the progress of nanotechnology, one frequently has to model biological macromolecules simultaneously with nano-objects. However, the atomic structures of the nano objects are typically not available or they are solid state entities. Because of that, the researchers have to investigate such nano systems by generating models of the nano objects in a manner that the existing software be able to carry the simulations. In addition, it should allow generating composite objects with complex shape by combining basic geometrical figures and embedding biological macromolecules within the system. Results Here we report the Protein Nano-Object Integrator (ProNOI which allows for generating atomic-style geometrical objects with user desired shape and dimensions. Unlimited number of objects can be created and combined with biological macromolecules in Protein Data Bank (PDB format file. Once the objects are generated, the users can use sliders to manipulate their shape, dimension and absolute position. In addition, the software offers the option to charge the objects with either specified surface or volumetric charge density and to model them with user-desired dielectric constants. According to the user preference, the biological macromolecule atoms can be assigned charges and radii according to four different force fields: Amber, Charmm, OPLS and PARSE. The biological macromolecules and the atomic-style objects are exported as a position, charge and radius (PQR file, or if a default dielectric constant distribution is not selected, it is exported as a position, charge, radius and epsilon (PQRE file. As illustration of the capabilities of the ProNOI, we created a composite object in a shape of a robot, aptly named the Clemson Robot, whose parts are charged with various volumetric charge densities and holds the barnase-barstar protein complex in its hand. Conclusions The Protein Nano-Object Integrator (ProNOI is a convenient tool for

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl3

Science.gov (United States)

Ziatdinov, M.; Banerjee, A.; Maksov, A.; Berlijn, T.; Zhou, W.; Cao, H. B.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Baddorf, A. P.; Kalinin, S. V.

2016-12-01

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, α-RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of α-RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of ~0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual α-RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.

Survey of radiation doses received by atomic-bomb survivors residing in the United States

International Nuclear Information System (INIS)

Kerr, G.D.; Yamada, H.; Marks, S.

1976-01-01

A survey has been completed of 300 of an estimated 500 to 750 survivors of the atomic bombings in Hiroshima and Nagasaki who reside in the United States. Distributions with respect to age, sex, citizenship status, distance from the hypocenter at the time of bombing, and dose from immediate weapon radiation have been tabulated from the results and are presented for this group of 300 survivors. Also presented are survey results concerning exposures to residual radiation from fallout and neutron-induced radioactivity in the areas adjacent to the hypocenter

Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

Science.gov (United States)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

The band gaps and optoelectronic properties of binary calcium chalcogenide semiconductors have been modified theoretically by doping magnesium atom(s) into their respective rock-salt unit cells at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and confirmed such modifications by studying their structural, electronic and optical properties using DFT based FP-LAPW approach. The WC-GGA functional is used to calculate structural properties, while mBJ, B3LYP and WC-GGA are used for calculating electronic and optical properties. The concentration dependences of lattice parameter, bulk modulus and fundamental band gap for each alloy system exhibit nonlinearity. The atomic and orbital origin of different electronic states in the band structure of each compound are explored from its density of states (DOS). The microscopic origin of band gap bowing for each of the alloy systems is explored in terms of volume deformation, charge exchange and structural relaxation. The chemical bonds between the constituent atoms in each compound are found as ionic in nature. Optical properties of each specimen are calculated from its computed spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

On the relativistic and nonrelativistic electron descriptions in high-energy atomic collisions

International Nuclear Information System (INIS)

Voitkiv, A.B

2007-01-01

We consider the relativistic and nonrelativistic descriptions of an atomic electron in collisions with point-like charged projectiles moving at relativistic velocities. We discuss three different forms of the fully relativistic first-order transition amplitude. Using the Schroedinger-Pauli equation to describe the atomic electron we establish the correct form of the nonrelativistic first-order transition amplitude. We also show that the so-called semi-relativistic treatment, in which the Darwin states are used to describe the atomic electron, is in fact fully equivalent to the nonrelativistic consideration. The comparison of results obtained with the relativistic and nonrelativistic electron descriptions shows that the latter is accurate within 20-30% up to Z a ∼ a is the atomic nuclear charge

MXene Electrochemical Microsupercapacitor Integrated with Triboelectric Nanogenerator as a Wearable Self-charging Power Unit

KAUST Repository

Jiang, Qiu; Wu, Changsheng; Wang, Zhengjun; Wang, Aurelia Chi; He, Jr-Hau; Wang, Zhong Lin; Alshareef, Husam N.

2018-01-01

The development of miniaturized, wearable, and implantable electronics has increased the demand for small stand-alone power modules that have steady output and long life-time. Given the limited capacity of energy storage devices, one promising solution is to integrate energy harvesting and storage materials to efficiently convert ambient mechanical energy to electricity for direct use or to store the harvested energy by electrochemical means. Here, a highly compact self-charging power unit is proposed by integrating triboelectric nanogenerator with MXene-based microsupercapacitors in a wearable and flexible harvester-storage module. The device can utilize and store the random energy from human activities in a standby mode and provide power to electronics when active. As a result, our microsupercapacitor delivers a capacitance of 23 mF/cm with 95% capacitance retention after 10,000 charge-discharge cycles, while the triboelectric nanogenerator exhibits a maximum output power of 7.8 µW/cm. Given the simplicity and compact nature, our device can be integrated with a variety of electronic devices and sensors.

MXene Electrochemical Microsupercapacitor Integrated with Triboelectric Nanogenerator as a Wearable Self-charging Power Unit

KAUST Repository

Jiang, Qiu

2018-01-03

The development of miniaturized, wearable, and implantable electronics has increased the demand for small stand-alone power modules that have steady output and long life-time. Given the limited capacity of energy storage devices, one promising solution is to integrate energy harvesting and storage materials to efficiently convert ambient mechanical energy to electricity for direct use or to store the harvested energy by electrochemical means. Here, a highly compact self-charging power unit is proposed by integrating triboelectric nanogenerator with MXene-based microsupercapacitors in a wearable and flexible harvester-storage module. The device can utilize and store the random energy from human activities in a standby mode and provide power to electronics when active. As a result, our microsupercapacitor delivers a capacitance of 23 mF/cm with 95% capacitance retention after 10,000 charge-discharge cycles, while the triboelectric nanogenerator exhibits a maximum output power of 7.8 µW/cm. Given the simplicity and compact nature, our device can be integrated with a variety of electronic devices and sensors.

Interface charge trapping induced flatband voltage shift during plasma-enhanced atomic layer deposition in through silicon via

Science.gov (United States)

Li, Yunlong; Suhard, Samuel; Van Huylenbroeck, Stefaan; Meersschaut, Johan; Van Besien, Els; Stucchi, Michele; Croes, Kristof; Beyer, Gerald; Beyne, Eric

2017-12-01

A Through Silicon Via (TSV) is a key component for 3D integrated circuit stacking technology, and the diameter of a TSV keeps scaling down to reduce the footprint in silicon. The TSV aspect ratio, defined as the TSV depth/diameter, tends to increase consequently. Starting from the aspect ratio of 10, to improve the TSV sidewall coverage and reduce the process thermal budget, the TSV dielectric liner deposition process has evolved from sub-atmospheric chemical vapour deposition to plasma-enhanced atomic layer deposition (PE-ALD). However, with this change, a strong negative shift in the flatband voltage is observed in the capacitance-voltage characteristic of the vertical metal-oxide-semiconductor (MOS) parasitic capacitor formed between the TSV copper metal and the p-Si substrate. And, no shift is present in planar MOS capacitors manufactured with the same PE-ALD oxide. By comparing the integration process of these two MOS capacitor structures, and by using Elastic Recoil Detection to study the elemental composition of our films, it is found that the origin of the negative flatband voltage shift is the positive charge trapping at the Si/SiO2 interface, due to the positive PE-ALD reactants confined to the narrow cavity of high aspect ratio TSVs. This interface charge trapping effect can be effectively mitigated by high temperature annealing. However, this is limited in the real process due to the high thermal budget. Further investigation on liner oxide process optimization is needed.

Determination of Atomic Data Pertinent to the Fusion Energy Program

International Nuclear Information System (INIS)

Reader, J.

2013-01-01

We summarize progress that has been made on the determination of atomic data pertinent to the fusion energy program. Work is reported on the identification of spectral lines of impurity ions, spectroscopic data assessment and compilations, expansion and upgrade of the NIST atomic databases, collision and spectroscopy experiments with highly charged ions on EBIT, and atomic structure calculations and modeling of plasma spectra

Positive column of a glow discharge in neon with charged dust grains (a review)

Energy Technology Data Exchange (ETDEWEB)

Polyakov, D. N., E-mail: cryolab@ihed.ras.ru; Shumova, V. V.; Vasilyak, L. M. [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

2017-03-15

The effect of charged micron-size dust grains (microparticles) on the electric parameters of the positive column of a low-pressure dc glow discharge in neon has been studied experimentally and numerically. Numerical analysis is carried out in the diffusion-drift approximation with allowance for the interaction of dust grains with metastable neon atoms. In a discharge with a dust grain cloud, the longitudinal electric field increases. As the number density of dust grains in an axisymmetric cylindrical dust cloud rises, the growth of the electric field saturates. It is shown that the contribution of metastable atoms to ionization is higher in a discharge with dust grains, in spite of the quenching of metastable atoms on dust grains. The processes of charging of dust grains and the dust cloud are considered. As the number density of dust grains rises, their charge decreases, while the space charge of the dust cloud increases. The results obtained can be used in plasma technologies involving microparticles.

Positive column of a glow discharge in neon with charged dust grains (a review)

International Nuclear Information System (INIS)

Polyakov, D. N.; Shumova, V. V.; Vasilyak, L. M.

2017-01-01

The effect of charged micron-size dust grains (microparticles) on the electric parameters of the positive column of a low-pressure dc glow discharge in neon has been studied experimentally and numerically. Numerical analysis is carried out in the diffusion-drift approximation with allowance for the interaction of dust grains with metastable neon atoms. In a discharge with a dust grain cloud, the longitudinal electric field increases. As the number density of dust grains in an axisymmetric cylindrical dust cloud rises, the growth of the electric field saturates. It is shown that the contribution of metastable atoms to ionization is higher in a discharge with dust grains, in spite of the quenching of metastable atoms on dust grains. The processes of charging of dust grains and the dust cloud are considered. As the number density of dust grains rises, their charge decreases, while the space charge of the dust cloud increases. The results obtained can be used in plasma technologies involving microparticles.

Communication of 14 March 2000 received from the Permanent Mission of the United States of America to the International Atomic Energy Agency

International Nuclear Information System (INIS)

2000-01-01

The document reproduces the text of the communication of 14 March 2000 received from the Permanent Mission of the United States of America to the International Atomic Energy Agency including two statements of the President and the Secretary of State of the United States of America regarding the Nuclear Non-proliferation Treaty

Nuclear energy: fusion and fission - From the atomic nucleus to energy

International Nuclear Information System (INIS)

2002-09-01

Matter is made up of atoms. In 1912, the English physicist Ernest Rutherford (who had shown that the atom had a nucleus), and the Danish physicist Niels Bohr developed a model in which the atom was made up of a positively charged nucleus surrounded by a cloud of electrons. In 1913, Rutherford discovered the proton, and in 1932, the English physicist Chadwick discovered the neutron. In 1938, Hahn and Strassmann discovered spontaneous fission and the French physicist Frederic Joliot-Curie, assisted by Lew Kowarski and Hans Von Halban, showed in 1939 that splitting uranium nuclei caused an intense release of heat. The discovery of the chain reaction would enable the exploitation of nuclear energy. 'It was the Second World War leaders who, by encouraging research for military purposes, contributed to the development of nuclear energy'. During the Second World War, from 1939 to 1945, studies of fission continued in the United States, with the participation of emigre physicists. The Manhattan project was launched, the aim of which was to provide the country with a nuclear weapon (used at Hiroshima and Nagasaki in 1945). After the war ended, research into energy production by the nuclear fission reaction continued for civil purposes. CEA (the French Atomic Energy Commission) was set up in France in 1945 under the impetus of General de Gaulle. This public research body is responsible for giving France mastery of the atom in the research, health, energy, industrial, safety and defense sectors. (authors)

Atomic, molecular, and optical physics charged particles

CERN Document Server

Dunning, F B

1995-01-01

With this volume, Methods of Experimental Physics becomes Experimental Methods in the Physical Sciences, a name change which reflects the evolution of todays science. This volume is the first of three which will provide a comprehensive treatment of the key experimental methods of atomic, molecular, and optical physics; the three volumes as a set will form an excellent experimental handbook for the field. The wide availability of tunable lasers in the pastseveral years has revolutionized the field and lead to the introduction of many new experimental methods that are covered in these volumes. Traditional methods are also included to ensure that the volumes will be a complete reference source for the field.

Catalytic behavior of ‘Pt-atomic chain encapsulated gold nanotube’: A density functional study

Energy Technology Data Exchange (ETDEWEB)

Nigam, Sandeep, E-mail: snigam@barc.gov.in; Majumder, Chiranjib [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

2016-05-23

With an aim to design novel material and explore its catalytic performance towards CO oxidation, Pt atomic chain was introduced inside gold nanotube (Au-NT). Theoretical calculations at the level of first principles formalism was carried out to investigate the atomic and electronic properties of the composite. Geometrically Pt atoms prefer to align in zig-zag fashion. Significant electronic charge transfer from inside Pt atoms to the outer wall Au atoms is observed. Interaction of O{sub 2} with Au-NT wall follows by injection of additional electronic charge in the anti-bonding orbital of oxygen molecule leading to activation of the O-O bond. Further interaction of CO molecule with the activated oxygen molecule leads to spontaneous oxidation reaction and formation of CO{sub 2}.

Charge transfer collisions of Si^3+ with H at low energies

Science.gov (United States)

Joseph, D. C.; Gu, J. P.; Saha, B. C.

2009-11-01

Charge transfer of positively charged ions with atomic hydrogen is important not only in magnetically confined plasmas between impurity ions and H atoms from the chamber walls influences the overall ionization balance and effects the plasma cooling but also in astrophysics, where it plays a key role in determining the properties of the observed gas. It also provides a recombination mechanism for multiply charged ions in X-ray ionized astronomical environments. We report an investigation using the molecular-orbital close-coupling (MOCC) method, both quantum mechanically and semi-classically, in the adiabatic representation. Ab initio adiabatic potentials and coupling matrix elements--radial and angular--are calculated using the MRD-CI method. Comparison of our results with other theoretical as well as experimental findings will be discussed.

4th International Conference on Trapped Charged Particles and Fundamental Physics

CERN Document Server

Comyn, M; Thomson, J; Gwinner, G; TCP'06; TCP 2006

2007-01-01

The TCP06 conference in Parksville on Vancouver Island showcased the impressive progress in the study of fundamental physics using trapped charged particles. Atom and ion trapping has revolutionized atomic physics and related fields. It has proven to be particularly useful for fundamental physics experiments, as the tight control over the particles' degrees of freedom leads to increased precision and efficient use of exotic species such as radioactive atoms or anti-matter. The topics of the meeting included fundamental interactions and symmetries, quantum electrodynamics, quantum state manipulation and quantum information, precision spectroscopy and frequency standards, storage ring physics, highly charged ions in traps, traps for radioactive isotopes, plasmas and collective behaviour, and anti-hydrogen. Highlights from related fields such as fundamental physics studies with neutral, trapped atoms were also presented. The combination of overview articles by leaders in the field and detailed reports on recent ...

Microscopy system of atomic force based on a digital optical reading unit and a buzzer-scanner

International Nuclear Information System (INIS)

Dabirian, R.; Loza M, D.; Wang, W. M.; Hwu, E. T.

2015-01-01

An astigmatic detection system (Ads) based on a compact disk/digital-versatile-disk (Cd-DVD) astigmatic optical pickup unit is presented. It can achieve a resolution better than 0.3 nm in detection of the vertical displacement and is able to detect the two-dimensional angular tilt of the object surface. Furthermore, a novel scanner design actuated by piezoelectric disk buzzers is presented. The scanner is composed of a quad-rod actuation structure and several piezoelectric disks. It can be driven directly with low-voltage and low-current sources, such as analogue outputs of a data acquisition card and enables a sufficient scanning range of up to μm. In addition, an economic, high-performance streamlined atomic force microscopy (AFM) was constructed, using the buzzer-scanner to move the sample relative to the probe, and using a Cd/DVD optical pickup unit to detect the mechanical resonance of a micro fabricated cantilever. The performance of the AFM is evaluated. The high sensitivity and high bandwidth of the detection system makes the equipment suitable for characterizing nano scale elements. An AFM using our detection system for detecting the deflection of micro fabricated cantilevers can resolve individual atomic steps on graphite surfaces. (Author)

Transformational leadership training programme for charge nurses.

Science.gov (United States)

Duygulu, Sergul; Kublay, Gulumser

2011-03-01

This paper is a report of an evaluation of the effects of a transformational leadership training programme on Unit Charge Nurses' leadership practices. Current healthcare regulations in the European Union and accreditation efforts of hospitals for their services mandate transformation in healthcare services in Turkey. Therefore, the transformational leadership role of nurse managers is vital in determining and achieving long-term goals in this process. The sample consisted of 30 Unit Charge Nurses with a baccalaureate degree and 151 observers at two university hospitals in Turkey. Data were collected using the Leadership Practices Inventory-Self and Observer (applied four times during a 14-month study process from December 2005 to January 2007). The transformational leadership training programme had theoretical (14 hours) and individual study (14 hours) in five sections. Means, standard deviations and percentages, repeated measure tests and two-way factor analysis were used for analysis. According the Leadership Practices Inventory-Self and Observer ratings, leadership practices increased statistically significantly with the implementation of the programme. There were no significant differences between groups in age, length of time in current job and current position. The Unit Charge Nurses Leadership Practices Inventory self-ratings were significantly higher than those of the observers. There is a need to develop similar programmes to improve the leadership skills of Unit Charge Nurses, and to make it mandatory for nurses assigned to positions of Unit Charge Nurse to attend this kind of leadership programme. © 2010 Blackwell Publishing Ltd.

Atoms-for-Peace: an uncertain future

International Nuclear Information System (INIS)

Hansen, O.

1977-01-01

The United States was the originator and a principal architect of Atoms-for-Peace. In his address to the United Nations General Assembly on December 8, 1953, President Eisenhower proposed a ''way by which the miraculous inventiveness of man shall not be dedicated to his death, but consecrated to his life.'' He called for the creation of a new international agency and for the pooling of materials and technology to enhance the peaceful uses of atomic energy. The United States has contributed more than any other country to make this dream a reality. Today, the need to apply these same principles to assure mankind the peaceful benefits of the atom and to avoid nuclear war is more urgent than ever before. Now, however, Atoms-for-Peace may be a casualty of changing the U.S. nuclear policies. To place current developments in perspective, a brief review of the evolution of the program is presented

The most negative ion in the Thomas-Fermi-von Weizsaecker theory of atoms and molecules

International Nuclear Information System (INIS)

Benguria, R.; Lieb, E.H.; Princeton Univ., NJ

1985-01-01

Let Nsub(c) denote the maximum number of electrons that can be bound to an atom of nuclear charge z, in the Thomas-Fermi-von Weizaecker theory. It is proved that Nsub(c) cannot exceed z by more than one, and thus this theory is in agreement with experimental facts about real atoms. A similar result is proved for molecules, i.e. Nsub(c) cannot exceed the total nuclear charge by more than the number of atoms in the molecule. (author)

L-shell x-ray yields and production cross-sections of molybdenum induced by low-energy highly charged argon ions

International Nuclear Information System (INIS)

Du Juan; Xu Jinzhang; Chen Ximeng; Yang Zhihu; Shao Jianxiong; Cui Ying; Zhang Hongqiang; Gao Zhimin; Liu Yuwen

2007-01-01

L-shell x-ray yields of molybdenum bombarded by highly charged Ar q+ ions (q=11-16) are measured. The x-ray production cross-sections are extracted from the yields data. The energy of the incident Ar ions ranges from 200 to 350 keV. After the binding energy correction, experimental data are explained in the framework of binary-encounter-approximation (BEA). The direct ionization is treated in the united atom (UA) limit (Lapicki and Lichten 1985 Phys. Rev. A 31 1354), not in the separate atom (SA) limit. The calculation results of BEA (Gacia and Fortner 1973 Rev. Mod. Phys. 45 111) are much lower than the experimental results, while the results of binding energy modified BEA are basically in agreement with the experimental results

Atomic effects of electrons and protons at low energies

International Nuclear Information System (INIS)

Hippler, R.

1985-01-01

Some aspects of electronic and atomic collisions are discussed. Impact ionization by electrons and protons, and electron bremsstrahlung processes are considered in some detail. Emphasis is also given to (uncorrelated and correlated) many-electron processes, which are of particular importance in collisions of highly-charged ions with atoms. 84 refs., 15 figs

Screened Coulomb interactions in metallic alloys. I. Universal screening in the atomic-sphere approximation

DEFF Research Database (Denmark)

Ruban, Andrei; Skriver, Hans Lomholt

2002-01-01

We have used the locally self-consistent Green's-function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different compositions and degrees of order. This allows us to determine......-site local interaction zone. We demonstrate that the basic mechanism that governs the charge distribution is the screening of the net charges of the alloy components that makes the direct Coulomb interactions short ranged. In the atomic-sphere approximation, this screening appears to be almost independent...

Mimicing Charged Particle-Atom Collisions Using Half-Cycle Electromagnetic Pulses

National Research Council Canada - National Science Library

Jones, Robert

2000-01-01

.... Demonstration and preliminary studies of free electron-ion recombination in mock collisions. Identified Stark wave packets, coherent superpositions of "stretched" atomic states as potentially useful sources of short-pulses...

Nanometer-size surface modification produced by single, low energy, highly charged ions

International Nuclear Information System (INIS)

Stockli, M.P.

1994-01-01

Atomically flat surfaces of insulators have been bombarded with low energy, highly charged ions to search for nanometer-size surface modifications. It is expected that the high electron deficiency of highly charged ions will capture and/or remove many of the insulator's localized electrons when impacting on an insulating surface. The resulting local electron deficiency is expected to locally disintegrate the insulator through a open-quotes Coulomb explosionclose quotes forming nanometer-size craters. Xe ions with charge states between 10+ and 45+ and kinetic energies between 0 and 10 keV/q were obtained from the KSU-CRYEBIS, a CRYogenic Electron Beam Ion Source and directed onto various insulating materials. Mica was favored as target material as atomically flat surfaces can be obtained reliably through cleaving. However, the authors observations with an atomic force microscope have shown that mica tends to defoliate locally rather than disintegrate, most likely due to the small binding forces between adjacent layers. So far the authors measurements indicate that each ion produces one blister if the charge state is sufficiently high. The blistering does not seem to depend very much on the kinetic energy of the ions

Deeply bound pionic atom

International Nuclear Information System (INIS)

Toki, Hiroshi; Yamazaki, Toshimitsu

1989-01-01

The standard method of pionic atom formation does not produce deeply bound pionic atoms. A study is made on the properties of deeply bound pionic atom states by using the standard pion-nucleus optical potential. Another study is made to estimate the cross sections of the formation of ls pionic atom states by various methods. The pion-nucleus optical potential is determined by weakly bound pionic atom states and pion nucleus scattering. Although this potential may not be valid for deeply bound pionic atoms, it should provide some hint on binding energies and level widths of deeply bound states. The width of the ls state comes out to be 0.3 MeV and is well separated from the rest. The charge dependence of the ls state is investigated. The binding energies and the widths increase linearly with Z azbove a Z of 30. The report then discusses various methods to populate deeply bound pionic atoms. In particular, 'pion exchange' reactions are proposed. (n, pπ) reaction is discussed first. The cross section is calculated by assuming the in- and out-going nucleons on-shell and the produced pion in (n1) pionic atom states. Then, (n, dπ - ) cross sections are estimated. (p, 2 Heπ - ) reaction would have cross sections similar to the cross section of (n, dπ - ) reaction. In conclusion, it seems best to do (n, p) experiment on heavy nuclei for deeply bound pionic atom. (Nogami, K.)

A FET based kicker for a charge booster for the TRIUMF ISAC project

International Nuclear Information System (INIS)

Barnes, M.J.; Wait, G.D.

2001-07-01

A charge booster unit is required as part of an upgrade to the ISAC facility at TRIUMF. ISAC is an isotope separator coupled to an accelerator. ISAC is presently capable of accelerating only isotopes with atomic mass up to 30. The charge booster will allow ISAC to accelerate all the masses in the periodic table. A fast kicker system has been built to study the characteristics of an existing charge booster, designed by ISN in Grenoble, to assess the suitability of using this charge booster at TRIUMF. This fast kicker will subsequently be used in the TRIUMF ISAC facility for time of flight separation of the chosen charge and to recycle the higher and lower charges back to the charge booster. This will increase the efficiency from 10% to 60%. The kicker system includes a pair of deflector plates. One plate is charged up to -3.5 kV by a PET based modulator, while the other plate is held at ground potential. The modulator consists of two stacks of FETs operating in push pull with variable output voltage, pulse width, and repetition rate from virtually DC to 52 kHz. The measured high voltage output pulse rise and fall times are 63 ns and the minimum pulse width is 350 ns. The maximum pulse width is dependent upon the repetition rate. The large dynamic range for the repetition rate and pulse width required a novel circuit design and control technique, which also resulted in an energy efficient kicker system. This paper describes the design of the kicker system and shows the results of measurements. (author)

Plasmon excitations in doped square-lattice atomic clusters

Science.gov (United States)

Wang, Yaxin; Yu, Ya-Bin

2017-12-01

Employing the tight-binding model, we theoretically study the properties of the plasmon excitations in doped square-lattice atomic clusters. The results show that the dopant atoms would blur the absorption spectra, and give rise to extra plasmon resonant peaks as reported in the literature; however, our calculated external-field induced oscillating charge density shows that no obvious evidences indicate the so-called local mode of plasmon appearing in two-dimensional-doped atomic clusters, but the dopants may change the symmetry of the charge distribution. Furthermore, we show that the disorder of the energy level due to dopant makes the absorption spectrum has a red- or blue-shift, which depends on the position of impurities; disorder of hopping due to dopant makes a blue- or red-shift, a larger (smaller) hopping gives a blue-shift (red-shift); and a larger (smaller) host-dopant and dopant-dopant intersite coulomb repulsion induces a blue-shift (red-shift).

Charge Transfer Processes in Collisions of Si4+ Ions with He Atoms at Intermediate Energies

Science.gov (United States)

Suzuki, R.; Watanabe, A.; Sato, H.; Gu, J. P.; Hirsch, G.; Buenker, R. J.; Kimura, M.; Stancil, P. C.

Charge transfer in collisions of Si4+ ions with He atoms below 100 keV/u is studied by using a molecular orbital representation within both the semiclassical and quantal representations. Single transfer reaction Si4++He →Si3++He+ has been studied by a number of theoretical investigations. In addition to the reaction (1), the first semiclassical MOCC calculations are performed for the double transfer channel Si4++HE→Si2++He2+ Nine molecular states that connect both with single and double electron transfer processes are considered in the present model. Electronic states and corresponding couplings are determined by the multireference single- and double- excitation configuration interaction method. The present cross sections tie well with the earlier calculations of Stancil et al., Phys. Rev. A 55, 1064 (1997) at lower energies, but show a rather different magnitude from those of Bacchus-Montabonel and Ceyzeriat, Phys. Rev. A 58, 1162 (1998). The present rate constant is found to be significantly different from the experimental finding of Fang and Kwong, Phys. Rev. A 59, 342 (1996) at 4,600 K, and hence does not support the experiment.

QED theory of multiphoton transitions in atoms and ions

Science.gov (United States)

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.

Variation in Emergency Department vs Internal Medicine Excess Charges in the United States.

Science.gov (United States)

Xu, Tim; Park, Angela; Bai, Ge; Joo, Sarah; Hutfless, Susan M; Mehta, Ambar; Anderson, Gerard F; Makary, Martin A

2017-08-01

(median, 5.0; IQR, 3.5-6.7 for ≥20% uninsured), and location (median, 5.3; IQR, 3.8-6.8 for the southeastern United States). Across hospitals, there is wide variation in excess charges on ED services, which are often priced higher than internal medicine services. Our results inform policy efforts to protect uninsured and out-of-network patients from highly variable pricing.

Charge transfer processes in collisions of Si{sup 4+} ions with He atoms at intermediate energies

Energy Technology Data Exchange (ETDEWEB)

Suzuki, R. [Hitotsubashi Univ., Tokyo (Japan). Computer Center; Watanabe, A. [Dept. of Information Sciences, Ochanomizu Univ., Tokyo (Japan); Sato, H. [Graduate School of Humanities and Sciences, Ochanomizu Univ., Tokyo (Japan); Gu, J.P.; Hirsch, G.; Buenker, R.J. [Wuppertal Univ. (Gesamthochschule) (Germany). Lehrgebiet Theoretische Chemie; Kimura, M. [Graduate School of Science and Engineering, Yamaguchi Univ., Ube (Japan); Stancil, P.C. [Georgia Univ., Athens, GA (United States). Dept. of Physics

2001-07-01

Charge transfer in collisions of Si{sup 4+} ions with He atoms below 100 keV/u is studied by using a molecular orbital representation within both the semiclassical and quantal representations. Single transfer reaction Si{sup 4+} + He {yields} Si{sup 3+} + He{sup +} has been studied by a number of theoretical investigations. In addition to the reaction (1), the first semiclassical MOCC calculations are performed for the double transfer channel Si{sup 4+} + He {yields} Si{sup 2+} + He{sup 2+}. Nine molecular states that connect both with single and double electron transfer processes are considered in the present model. Electronic states and corresponding couplings are determined by the multireference single- and double- excitation configuration interaction method. The present cross sections tie well with the earlier calculations of Stancil et al., (1997) at lower energies, but show a rather different magnitude from those of Bacchus-Montabonel and Ceyzeriat, (1998). The present rate constant is found to be significantly different from the experimental finding of Fang and Kwong, (1996) at 4,600 K, and hence does not support the experiment. (orig.)

Full charge-density calculation of the surface energy of metals

DEFF Research Database (Denmark)

Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

1994-01-01

of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

Two-photon decay in heavy atoms and ions

International Nuclear Information System (INIS)

Mokler, P.H.; Dunford, R.W

2003-08-01

We review the status of and comment on current developments in the field of two-photon decay in atomic physics research. Recent work has focused on two-photon decays in highly-charged ions and two-photon decay of inner-shell vacancies in heavy neutral atoms. We emphasize the importance of measuring the shape of the continuum emission in two-photon decay as a probe of relativistic effects in the strong central fields found in heavy atomic systems. New experimental approaches and their consequences will be discussed. (orig.)

The rates of elementary atomic processes and laser spectroscopy

International Nuclear Information System (INIS)

Rudzikas, Z.; Sereapinas, P.; Kaulakys, B.

1989-01-01

Laser spectroscopy and physics of the atom are closely interrelated. Spectra are the fundamental characteristics of atoms. Modern atomic spectroscopy deals with the structure and properties of any atom of the periodic table as well as of ions of any ionization degree. Therefore, one has to develop fairly universal and, at the same time, exact methods. In this paper briefly analyze the contemporary status of the theory of many-electron atoms and ions, the peculiarities of their structure and spectra, as well as of the processes of their interaction with radiation, interatomic interaction and of the plasma spectroscopy. The attention mainly is paid to the spectroscopy of multiply charged ions and to the processes with highly excited atoms

Effects of weakly coupled and dense quantum plasmas environments on charge exchange and ionization processes in Na+ + Rb(5s) atom collisions