State promotion and neutralization of ions near metal surface

International Nuclear Information System (INIS)

Zinoviev, A.N.

2011-01-01

Research highlights: → Multiply charged ion and the charge induced in the metal form a dipole. → Dipole states are promoted into continuum with decreasing ion-surface distance. → These states cross the states formed from metal atom. → Proposed model explains the dominant population of deep bound states. → Observed spectra of emitted Auger electrons prove this promotion model. -- Abstract: When a multiply charged ion with charge Z approaches the metal surface, a dipole is formed by the multiply charged ion and the charge induced in the metal. The states for such a dipole are promoted into continuum with decreasing ion-surface distance and cross the states formed from metal atom. The model proposed explains the dominant population of deep bound states in collisions considered.

Metal centre effects on HNO binding in porphyrins and the electronic origin: metal's electronic configuration, position in the periodic table, and oxidation state.

Science.gov (United States)

Yang, Liu; Fang, Weihai; Zhang, Yong

2012-04-21

HNO binds to many different metals in organometallic and bioinorganic chemistry. To help understand experimentally observed metal centre effects, a quantum chemical investigation was performed, revealing clear general binding trends with respect to metal centre characteristics and the electronic origin for the first time. This journal is © The Royal Society of Chemistry 2012

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Energy Technology Data Exchange (ETDEWEB)

Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

2014-03-28

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

International Nuclear Information System (INIS)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

2014-01-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Science.gov (United States)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

2014-03-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

High temperature equation of state of metallic hydrogen

International Nuclear Information System (INIS)

Shvets, V. T.

2007-01-01

The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures from 3000 to 20 000 K and densities from 0.2 to 3 mol/cm 3 , which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the conditions in the cores of giant planets of the solar system such as Jupiter and Saturn. It is assumed that hydrogen is in an atomic state and all its electrons are collectivized. Perturbation theory in the electron-proton interaction is applied to determine the thermodynamic potentials of metallic hydrogen. The electron subsystem is considered in the randomphase approximation with regard to the exchange interaction and the correlation of electrons in the local-field approximation. The proton-proton interaction is taken into account in the hard-spheres approximation. The thermodynamic characteristics of metallic hydrogen are calculated with regard to the zero-, second-, and third-order perturbation theory terms. The third-order term proves to be rather essential at moderately high temperatures and densities, although it is much smaller than the second-order term. The thermodynamic potentials of metallic hydrogen are monotonically increasing functions of density and temperature. The values of pressure for the temperatures and pressures that are characteristic of the conditions under which metallic hydrogen is produced on earth coincide with the corresponding values reported by the discoverers of metallic hydrogen to a high degree of accuracy. The temperature and density ranges are found in which there exists a liquid phase of metallic hydrogen

One-Electron Theory of Metals. Cohesive and Structural Properties

DEFF Research Database (Denmark)

Skriver, Hans Lomholt

The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

Metal induced gap states at alkali halide/metal interface

International Nuclear Information System (INIS)

Kiguchi, Manabu; Yoshikawa, Genki; Ikeda, Susumu; Saiki, Koichiro

2004-01-01

The electronic state of a KCl/Cu(0 0 1) interface was investigated using the Cl K-edge near-edge X-ray absorption fine structure (NEXAFS). A pre-peak observed on the bulk edge onset of thin KCl films has a similar feature to the peak at a LiCl/Cu(0 0 1) interface, which originates from the metal induced gap state (MIGS). The present result indicates that the MIGS is formed universally at alkali halide/metal interfaces. The decay length of MIGS to an insulator differs from each other, mainly due to the difference in the band gap energy of alkali halide

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

International Nuclear Information System (INIS)

Borgatti, F.; Torelli, P.; Panaccione, G.

2016-01-01

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

Energy Technology Data Exchange (ETDEWEB)

Borgatti, F., E-mail: francesco.borgatti@cnr.it [Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), Consiglio Nazionale delle Ricerche (CNR), via P. Gobetti 101, Bologna I-40129 (Italy); Torelli, P.; Panaccione, G. [Istituto Officina dei Materiali (IOM)-CNR, Laboratorio TASC, Area Science Park, Trieste I-34149 (Italy)

2016-04-15

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

Energy of ground state of laminar electron-hole liquid

International Nuclear Information System (INIS)

Andryushin, E.A.

1976-01-01

The problem of a possible existence of metal electron-hole liquid in semiconductors is considered. The calculation has been carried out for the following model: two parallel planes are separated with the distance on one of the planes electrons moving, on the other holes doing. Transitions between the planes are forbidden. The density of particles for both planes is the same. The energy of the ground state and correlation functions for such electron-and hole system are calculated. It is shown that the state of a metal liquid is more advantageous against the exciton gas. For the mass ratio of electrons and holes, msub(e)/msub(h) → 0 a smooth rearrangement of the system into a state with ordered heavy particles is observed

Electronic relaxation dynamics of a metal atom deposited on argon cluster

International Nuclear Information System (INIS)

Awali, Slim

2014-01-01

This thesis is a study on the interaction between electronically excited atomic states and a non-reactive environment. We have theoretically and experimentally studied situations where a metal atom (Ba or K) is placed in a finite size environment (argon cluster). The presence of the medium affects the electronic levels of the atom. On the other side, the excitation of the atom induces a relaxation dynamics of the electronic energy through the deformation of the cluster. The experimental part of this work focuses on two aspects: the spectroscopy and the dynamics. In both cases a first laser electronically excites the metal atom and the second ionizes the excited system. The observable is the photoelectron spectrum recorded after photoionization and possibly information on the photoion which are also produced. This pump/probe technique, with also two lasers, provide the ultrafast dynamic when the lasers pulses used are of ultrashort (60 fs). The use of nanosecond lasers leads to resonance spectroscopic measurement, unresolved temporally, which give information on the position of the energy levels of the studied system. From a theoretical point-of-view, the excited states of M-Ar n were calculated at the ab initio level, using large core pseudo-potential to limit the active electrons of the metal to valence electrons. The study of alkali metals (potassium) is especially well adapted to this method since only one electron is active. The ab-initio calculation and a Monte-Carlo simulation where coupled to optimize the geometry of the KAr n (n = 1-10) cluster when K is in the ground state of the neutral and the ion, or excited in the 4p or 5s state. Calculations were also conducted in collaboration with B. Gervais (CIMAP, Caen) on KAr n clusters having several tens of argon atoms. Absorption spectra were also calculated. From an experimental point-of-view, we were able to characterize the excited states of potassium and barium perturbed by the clusters. In both cases a

Local electronic structure at organic–metal interface studied by UPS, MAES, and first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Aoki, M., E-mail: cmaoki@mail.ecc.u-tokyo.ac.jp; Masuda, S.

2015-10-01

Understanding and controlling local electronic structures at organic–metal interfaces are crucial for fabricating novel organic-based electronics, as in the case of heterojunctions in semiconductor devices. Here, we report recent studies of valence electronic states at organic–metal interfaces (especially those near the Fermi level of a metal substrate) by the combined analysis of ultraviolet photoemission spectroscopy (UPS), metastable atom electron spectroscopy (MAES), and first-principles calculations. New electronic states in the HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gap formed at an organic–metal interface are classified as a chemisorption-induced gap state (CIGS) and a complex-based gap state (CBGS). The CIGS is further characterized by an asymptotic feature of the metal wave function in the chemisorbed species. The CIGSs in alkanethiolates on Pt(1 1 1) and C{sub 60} on Pt(1 1 1) can be regarded as damping and propagating types, respectively. The CBGSs in K-doped dibenzopentacene (DBP) are composed of DBP-derived MOs and K sp states and distributed over the complex film. No metallic structures were found in the K{sub 1}DBP and K{sub 3}DBP phases, suggesting that they are Mott–Hubbard insulators due to strong electron correlation. The local electronic structures of a pentacene film bridged by Au electrodes under bias voltages were examined by an FET-like specimen. The pentacene-derived bands were steeply shifted at the positively biased electrode, reflecting the p-type character of the film.

The calculation of electron chemical potential and ion charge state and their influence on plasma conductivity in electrical explosion of metal wire

International Nuclear Information System (INIS)

Shi, Zongqian; Wang, Kun; Li, Yao; Shi, Yuanjie; Wu, Jian; Jia, Shenli

2014-01-01

The electron chemical potential and ion charge state (average ion charge and ion distribution) are important parameters in calculating plasma conductivity in electrical explosion of metal wire. In this paper, the calculating method of electron chemical potential and ion charge state is discussed at first. For the calculation of electron chemical potential, the ideal free electron gas model and Thomas-Fermi model are compared and analyzed in terms of the coupling constant of plasma. The Thomas-Fermi ionization model, which is used to calculate ion charge state, is compared with the method based on Saha equation. Furthermore, the influence of electron degenerated energy levels and ion excited states in Saha equation on the ion charge state is also analyzed. Then the influence of different calculating methods of electron chemical potential and ion charge state on plasma conductivity is discussed by applying them in the Lee-More conductivity model

Effects of lattice fluctuations on electronic transmission in metal/conjugated-oligomer/metal structures

International Nuclear Information System (INIS)

Yu, Z.G.; Smith, D.L.; Saxena, A.; Bishop, A.R.

1997-01-01

The electronic transmission across metal/conjugated-oligomer/metal structures in the presence of lattice fluctuations is studied for short oligomer chains. The lattice fluctuations are approximated by static white noise disorder. Resonant transmission occurs when the energy of an incoming electron coincides with a discrete electronic level of the oligomer. The corresponding transmission peak diminishes in intensity with increasing disorder strength. Because of disorder there is an enhancement of the electronic transmission for energies that lie within the electronic gap of the oligomer. If fluctuations are sufficiently strong, a transmission peak within the gap is found at the midgap energy E=0 for degenerate conjugated oligomers (e.g., trans-polyacetylene) and E≠0 for AB-type degenerate oligomers. These results can be interpreted in terms of soliton-antisoliton states created by lattice fluctuations. copyright 1997 The American Physical Society

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

Energy Technology Data Exchange (ETDEWEB)

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

Limitations in cooling electrons using normal-metal-superconductor tunnel junctions.

Science.gov (United States)

Pekola, J P; Heikkilä, T T; Savin, A M; Flyktman, J T; Giazotto, F; Hekking, F W J

2004-02-06

We demonstrate both theoretically and experimentally two limiting factors in cooling electrons using biased tunnel junctions to extract heat from a normal metal into a superconductor. First, when the injection rate of electrons exceeds the internal relaxation rate in the metal to be cooled, the electrons do not obey the Fermi-Dirac distribution, and the concept of temperature cannot be applied as such. Second, at low bath temperatures, states within the gap induce anomalous heating and yield a theoretical limit of the achievable minimum temperature.

Electronic processes in organic electronics bridging nanostructure, electronic states and device properties

CERN Document Server

Kudo, Kazuhiro; Nakayama, Takashi; Ueno, Nobuo

2015-01-01

The book covers a variety of studies of organic semiconductors, from fundamental electronic states to device applications, including theoretical studies. Furthermore, innovative experimental techniques, e.g., ultrahigh sensitivity photoelectron spectroscopy, photoelectron yield spectroscopy, spin-resolved scanning tunneling microscopy (STM), and a material processing method with optical-vortex and polarization-vortex lasers, are introduced. As this book is intended to serve as a textbook for a graduate level course or as reference material for researchers in organic electronics and nanoscience from electronic states, fundamental science that is necessary to understand the research is described. It does not duplicate the books already written on organic electronics, but focuses mainly on electronic properties that arise from the nature of organic semiconductors (molecular solids). The new experimental methods introduced in this book are applicable to various materials (e.g., metals, inorganic and organic mater...

Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

DEFF Research Database (Denmark)

Chen, Lin X; Shelby, Megan L; Lestrange, Patrick J

2016-01-01

This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nickel(ii) tetramesitylporphyrin (NiTMP) were measured...... on the low-energy shoulder of the edge, which is aided by the computation of X-ray transitions for postulated excited electronic states. The observed and computed inner shell to valence orbital transition energies demonstrate and quantify the influence of the electronic configuration on specific metal...

Semiconducting states and transport in metallic armchair-edged graphene nanoribbons

International Nuclear Information System (INIS)

Chen Xiongwen; Wang Haiyan; Wan Haiqing; Zhou Guanghui; Song Kehui

2011-01-01

Based on the nonequilibrium Green's function method within the tight-binding approximation scheme, through a scanning tunneling microscopy (STM) model, we study the low-energy electronic states and transport properties of carbon chains in armchair-edged graphene nanoribbons (AGNRs). We show that semiconducting AGNRs possess only semiconducting chains, while metallic ones possess not only metallic chains but also unconventional semiconducting chains located at the 3jth (j≠0) column from the edge (the first chain) due to the vanishing of the metallic component in the electron wavefunction. The two types of states for carbon chains in a metallic AGNR system are demonstrated by different density of states and STM tunneling currents. Moreover, a similar phenomenon is predicted in the edge region of very wide AGNRs. However, there is remarkable difference in the tunneling current between narrow and wide ribbons.

Electronic specific heats in metal--hydrogen systems

International Nuclear Information System (INIS)

Flotow, H.E.

1979-01-01

The electronic specific heats of metals and metal--hydrogen systems can in many cases be evaluated from the measured specific heats at constant pressure, C/sub p/, in the temperature range 1 to 10 K. For the simplest case, C/sub p/ = γT + βT 3 , where γT represents the specific heat contribution associated with the conduction electrons, and βT 3 represents lattice specific heat contribution. The electronic specific heat coefficient, γ, is important because it is proportional to electron density of states at the Fermi surface. A short description of a low temperature calorimetric cryostat employing a 3 He/ 4 He dilution refrigeration is given. Various considerations and complications encountered in the evaluation of γ from specific heat data are discussed. Finally, the experimental values of γ for the V--Cr--H system and for the Lu--H system are summarized and the variations of γ as function of alloy composition are discussed

Transient thermal and nonthermal electron and phonon relaxation after short-pulsed laser heating of metals

International Nuclear Information System (INIS)

Giri, Ashutosh; Hopkins, Patrick E.

2015-01-01

Several dynamic thermal and nonthermal scattering processes affect ultrafast heat transfer in metals after short-pulsed laser heating. Even with decades of measurements of electron-phonon relaxation, the role of thermal vs. nonthermal electron and phonon scattering on overall electron energy transfer to the phonons remains unclear. In this work, we derive an analytical expression for the electron-phonon coupling factor in a metal that includes contributions from equilibrium and nonequilibrium distributions of electrons. While the contribution from the nonthermal electrons to electron-phonon coupling is non-negligible, the increase in the electron relaxation rates with increasing laser fluence measured by thermoreflectance techniques cannot be accounted for by only considering electron-phonon relaxations. We conclude that electron-electron scattering along with electron-phonon scattering have to be considered simultaneously to correctly predict the transient nature of electron relaxation during and after short-pulsed heating of metals at elevated electron temperatures. Furthermore, for high electron temperature perturbations achieved at high absorbed laser fluences, we show good agreement between our model, which accounts for d-band excitations, and previous experimental data. Our model can be extended to other free electron metals with the knowledge of the density of states of electrons in the metals and considering electronic excitations from non-Fermi surface states

Electronic structure and dynamics of metal and metal-covered surfaces

International Nuclear Information System (INIS)

Yang, Shu.

1992-01-01

The unoccupied electronic states of;Ni(111) and Al(111) have been studied using angle-resolved inverse-photoemission (IPE) spectroscopy. We have characterized the n = 1 image potential state on Ni(111) measuring an effective mass of m * /m = 1, consistent with recent two-photon photoemission results as well as theoretical calculations using a phase-analysis model, but differing considerably from the earlier angle-resolved IPE measurements. The bulk related features on Ni(111) observed in our experiment agree very well with an empirical Ni band structure calculation. On Al(111), we have conducted an extensive study of the image potential resonance using both angle-resolved IPE spectroscopy and tunneling spectroscopy with the scanning tunneling microscope. We have used Al as a testing case for both nearly-free-electron model and first-principles calculations were needed to obtain a semi-quantitative account of the bulk features of Al, a simple metal. Improved quantitative agreement occurred when excitation effects were considered. In addition, several surface resonance features have been identified and characterized on Al(111). We have also conducted a geometric structural investigation of a metal overlayer system, Ni/Cu(111), using high-resolution electron energy loss spectroscopy with CO as a probe molecule. The results indicate island formation and two-dimensional mixing at the initial stage of bimetallic interface formation. A new adsorption site with CO bonded to both Ni and Cu has been discovered on the Ni-Cu intermixed surface. IPE results for the Cu-covered Ni(111) surface show an enhanced angular range for the Cu image state. Finally, the unique ability of Auger-photoelectron coincidence spectroscopy to probing local valence electronic structure has been tested in a case study of TaC(111). A novel Auger decay channel has also been observed

High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

International Nuclear Information System (INIS)

Richard T. Scalettar; Warren E. Pickett

2005-01-01

This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals

High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

Energy Technology Data Exchange (ETDEWEB)

Scalettar, Richard T.; Pickett, Warren E.

2004-07-01

This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals.

High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

Energy Technology Data Exchange (ETDEWEB)

Richard T. Scalettar; Warren E. Pickett

2005-08-02

This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (i) Mott transitions in transition metal oxides, (ii) magnetism in half-metallic compounds, and (iii) large volume-collapse transitions in f-band metals.

Magnetic states, correlation effects and metal-insulator transition in FCC lattice

Science.gov (United States)

Timirgazin, M. A.; Igoshev, P. A.; Arzhnikov, A. K.; Irkhin, V. Yu

2016-12-01

The ground-state magnetic phase diagram (including collinear and spiral states) of the single-band Hubbard model for the face-centered cubic lattice and related metal-insulator transition (MIT) are investigated within the slave-boson approach by Kotliar and Ruckenstein. The correlation-induced electron spectrum narrowing and a comparison with a generalized Hartree-Fock approximation allow one to estimate the strength of correlation effects. This, as well as the MIT scenario, depends dramatically on the ratio of the next-nearest and nearest electron hopping integrals {{t}\\prime}/t . In contrast with metallic state, possessing substantial band narrowing, insulator one is only weakly correlated. The magnetic (Slater) scenario of MIT is found to be superior over the Mott one. Unlike simple and body-centered cubic lattices, MIT is the first order transition (discontinuous) for most {{t}\\prime}/t . The insulator state is type-II or type-III antiferromagnet, and the metallic state is spin-spiral, collinear antiferromagnet or paramagnet depending on {{t}\\prime}/t . The picture of magnetic ordering is compared with that in the standard localized-electron (Heisenberg) model.

Ultrafast electronic relaxation of excited state vitamin B12 in the gas phase

International Nuclear Information System (INIS)

Shafizadeh, Niloufar; Poisson, Lionel; Soep, Benoit

2008-01-01

The time evolution of electronically excited vitamin B 12 (cyanocobalamin) has been observed for the first time in the gas phase. It reveals an ultrafast decay to a state corresponding to metal excitation. This decay is interpreted as resulting from a ring to metal electron transfer. This opens the observation of the excited state of other complex biomimetic systems in the gas phase, the key to the characterisation of their complex evolution through excited electronic states

Electronic spectral study of interaction of electron donor – acceptor dyes in the ground and excited state with a metal ion. Effect of molecular structure of the dye

International Nuclear Information System (INIS)

Sardar, Sanjib Kr; Mandal, Prasun K.; Bagchi, Sanjib

2014-01-01

Interaction of manganese (II) ion with electron donor (D)–acceptor (A) dyes having symmetric D–A–D configuration of chromophores (ketocyanine dye) and the corresponding parent merocyanines (D–A configuration) in acetonitrile has been compared by monitoring the electronic absorption, and steady state and time resolved fluorescence characteristics of the dyes. Absorption spectral studies point to the formation of a 1:1 metal ion–dye (S 0 -state) complex. Equilibrium constant (K 0 ) and other thermodynamic parameters for complex formation have been determined for all the systems. Symmetric ketocyanine dyes (D–A–D) form stronger complex than the corresponding dye with D–A configuration. Quenching of fluorescence is caused due to complex formation with the cation. However, for very low concentration of salts, where complex formation is insignificant, an enhancement of fluorescence intensity takes place due to addition of salt. The absorption band of the dye undergoes a slight blue shift in the same concentration range of the metal ion. Fluorescence life time of the excited state also increases with an increase in salt concentration in that concentration range. Results have been explained in terms of formation of a weak association complex where one or more cations replace equivalent solvent molecules in the cybotatic region around the dye. The binding constant of the association complex involving cation and the dye (S 1 -state) has been determined. While the value of the binding constant is higher for a symmetric D–A–D dye relative to that for the corresponding dye with D–A configuration, the extent of fluorescence enhancement for the latter is larger. Values of decay constant for the different photophysical processes have been calculated. Formation of association complex in the S 1 -state is characterised by a slower nonradiative decay of S 1 -state of the dyes. -- Highlights: • A ketocyanine dye forms 1:1 complex with metal ions. • Slight

On the valence state of Yb and Ce in transition metal intermetallic compounds

International Nuclear Information System (INIS)

Boer, F.R. de; Dijkman, W.H.; Mattens, W.C.M.

1979-01-01

In the pure state Yb is a divalent metal, similar to Ca; in alloys it can become trivalent like the majority of the rare earth metals. Using a value of 38 kJ (mol Yb) -1 for the energy difference between divalent and trivalent Yb metal and using model calculations for the heat of formation of intermetallic compounds, the authors are able to account for the existing information on the valence state of Yb in transition metal compounds. A similar analysis of compounds of Ce with transition metals shows that a model in which the 4f electron is treated as a core electron, i.e. being absent in the tetravalent modification of Ce and present as a fully localized electron in trivalent Ce, does not apply. (Auth.)

Multi-Stable Conductance States in Metallic Double-Walled Carbon Nanotubes

Directory of Open Access Journals (Sweden)

Ci Lijie

2009-01-01

Full Text Available Abstract Electrical transport properties of individual metallic double-walled carbon nanotubes (DWCNTs were measured down to liquid helium temperature, and multi-stable conductance states were found in DWCNTs. At a certain temperature, DWCNTs can switch continuously between two or more electronic states, but below certain temperature, DWCNTs are stable only at one of them. The temperature for switching is always different from tube to tube, and even different from thermal cycle to cycle for the same tube. In addition to thermal activation, gate voltage scanning can also realize such switching among different electronic states. The multi-stable conductance states in metallic DWCNTs can be attributed to different Fermi level or occasional scattering centers induced by different configurations between their inner and outer tubes.

Control of two-dimensional electronic states at anatase Ti O2(001 ) surface by K adsorption

Science.gov (United States)

Yukawa, R.; Minohara, M.; Shiga, D.; Kitamura, M.; Mitsuhashi, T.; Kobayashi, M.; Horiba, K.; Kumigashira, H.

2018-04-01

The nature of the intriguing metallic electronic structures appearing at the surface of anatase titanium dioxide (a-Ti O2 ) remains to be elucidated, mainly owing to the difficulty of controlling the depth distribution of the oxygen vacancies generated by photoirradiation. In this study, K atoms were adsorbed onto the (001) surface of a-Ti O2 to dope electrons into the a-Ti O2 and to confine the electrons in the surface region. The success of the electron doping and its controllability were confirmed by performing in situ angle-resolved photoemission spectroscopy as well as core-level measurements. Clear subband structures were observed in the surface metallic states, indicating the creation of quasi-two-dimensional electron liquid (q2DEL) states in a controllable fashion. With increasing electron doping (K adsorption), the q2DEL states exhibited crossover from polaronic liquid states with multiple phonon-loss structures originating from the long-range Fröhlich interaction to "weakly correlated metallic" states. In the q2DEL states in the weakly correlated metallic region, a kink due to short-range electron-phonon coupling was clearly observed at about 80 ±10 meV . The characteristic energy is smaller than that previously observed for the metallic states of a-Ti O2 with three-dimensional nature (˜110 meV ) . These results suggest that the dominant electron-phonon coupling is modulated by anisotropic carrier screening in the q2DEL states.

Interaction between extended and localized electronic states in the region of the metal to insulator transition in semiconductor alloys

Energy Technology Data Exchange (ETDEWEB)

Teubert, Joerg

2008-07-01

The first part of this work addresses the influence of those isovalent localized states on the electronic properties of (B,Ga,In)As. Most valuable were the measurements under hydrostatic pressure that revealed a pressure induced metal-insulator transition. One of the main ideas in this context is the trapping of carriers in localized B-related cluster states that appear in the bandgap at high pressure. The key conclusion that can be drawn from the experimental results is that boron atoms seem to have the character of isovalent electron traps, rendering boron as the first known isovalent trap induced by cationic substitution. In the second part, thermoelectric properties of (B,Ga,In)As and (Ga,In)(N,As) are studied. It was found that although the electric-field driven electronic transport in n-type (Ga,In)(N,As) and (B,Ga,In)As differs considerably from that of n-type GaAs, the temperature-gradient driven electronic transport is very similar for the three semiconductors, despite distinct differences in the conduction band structure of (Ga,In)(N,As) and (B,Ga,In)As compared to GaAs. The third part addresses the influence of magnetic interactions on the transport properties near the metal-insulator transition (MIT). Here, two scenarios are considered: Firstly the focus is set on ZnMnSe:Cl, a representative of so called dilute magnetic semiconductors (DMS). In this material Mn(2+) ions provide a large magnetic moment due to their half filled inner 3d-shell. It is shown that magnetic interactions in conjunction with disorder effects are responsible for the unusual magnetotransport behavior found in this and other II-Mn-VI semiconductor alloys. In the second scenario, a different magnetic compound, namely InSb:Mn, is of interest. It is a representative of the III-Mn-V DMS, where the magnetic impurity Mn serves both as the source of a large localized magnetic moment and as the source of a loosely bound hole due to its acceptor character. Up to now, little is known about

Interaction between extended and localized electronic states in the region of the metal to insulator transition in semiconductor alloys

International Nuclear Information System (INIS)

Teubert, Joerg

2008-01-01

The first part of this work addresses the influence of those isovalent localized states on the electronic properties of (B,Ga,In)As. Most valuable were the measurements under hydrostatic pressure that revealed a pressure induced metal-insulator transition. One of the main ideas in this context is the trapping of carriers in localized B-related cluster states that appear in the bandgap at high pressure. The key conclusion that can be drawn from the experimental results is that boron atoms seem to have the character of isovalent electron traps, rendering boron as the first known isovalent trap induced by cationic substitution. In the second part, thermoelectric properties of (B,Ga,In)As and (Ga,In)(N,As) are studied. It was found that although the electric-field driven electronic transport in n-type (Ga,In)(N,As) and (B,Ga,In)As differs considerably from that of n-type GaAs, the temperature-gradient driven electronic transport is very similar for the three semiconductors, despite distinct differences in the conduction band structure of (Ga,In)(N,As) and (B,Ga,In)As compared to GaAs. The third part addresses the influence of magnetic interactions on the transport properties near the metal-insulator transition (MIT). Here, two scenarios are considered: Firstly the focus is set on ZnMnSe:Cl, a representative of so called dilute magnetic semiconductors (DMS). In this material Mn(2+) ions provide a large magnetic moment due to their half filled inner 3d-shell. It is shown that magnetic interactions in conjunction with disorder effects are responsible for the unusual magnetotransport behavior found in this and other II-Mn-VI semiconductor alloys. In the second scenario, a different magnetic compound, namely InSb:Mn, is of interest. It is a representative of the III-Mn-V DMS, where the magnetic impurity Mn serves both as the source of a large localized magnetic moment and as the source of a loosely bound hole due to its acceptor character. Up to now, little is known about

Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

Science.gov (United States)

Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

2018-05-01

The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

Saturated bonds and anomalous electronic transport in transition-metal aluminides

Energy Technology Data Exchange (ETDEWEB)

Schmidt, T.

2006-05-22

This thesis deals with the special electronic properties of the transition-metal aluminides. Following quasicrystals and their approximants it is shown that even materials with small elementary cells exhibit the same surprising effects. So among the transition-metal aluminides also semi-metallic and semiconducting compounds exist, although if they consist of classic-metallic components like Fe, Al, or Cr. These properties are furthermore coupled with a deep pseusogap respectively gap in the density of states and strongly covalent bonds. Bonds are described in this thesis by two eseential properties. First by the bond charge and second by the energetic effect of the bond. It results that in the caes of semiconducting transition-metal aluminides both a saturation of certain bonds and a bond-antibond alteration in the Fermi level is present. By the analysis of the near-order in form of the so-calles coordination polyeders it has been succeeded to establish a simple rule for semiconductors, the five-fold coordination for Al. This rule states that aluminium atoms with their three valence electrons are not able to build more than five saturated bonds to their nearest transition-metal neighbours. In excellent agreement with the bond angles predicted theoretically under assumption of equal-type bonds it results that all binary transition-element aluminide semiconductors exhibit for the Al atoms the same near order. Typical values for specific resistances of the studied materials at room temperature lie in the range of some 100 {mu}{omega}cm, which is farly larger than some 10 {mu}{omega}cm as in the case of the unalloyed metals. SUrprising is furthermore a high transport anisotropy with a ratio of the specific resistances up to 3.0. An essential result of this thesis can be seen in the coupling of the properties of the electronic transport and the bond properties. The small conducitivities could be explained by small values in the density of states and a bond

The electronic structure and metal-insulator transitions in vanadium oxides

International Nuclear Information System (INIS)

Mossanek, Rodrigo Jose Ochekoski

2010-01-01

The electronic structure and metal-insulator transitions in vanadium oxides (SrVO_3, CaVO_3, LaVO_3 and YVO_3) are studied here. The purpose is to show a new interpretation to the spectra which is coherent with the changes across the metal-insulator transition. The main experimental techniques are the X-ray photoemission (PES) and X-ray absorption (XAS) spectroscopies. The spectra are interpreted with cluster model, band structure and atomic multiplet calculations. The presence of charge-transfer satellites in the core-level PES spectra showed that these vanadium oxides cannot be classified in the Mott-Hubbard regime. Further, the valence band and core-level spectra presented a similar behavior across the metal insulator transition. In fact, the structures in the spectra and their changes are determined by the different screening channels present in the metallic or insulating phases. The calculated spectral weight showed that the coherent fluctuations dominate the spectra at the Fermi level and give the metallic character to the SrVO_3 and CaVO_3 compounds. The vanishing of this charge fluctuation and the replacement by the Mott-Hubbard screening in the LaVO_3 and YVO_3 systems is ultimately responsible for the opening of a band gap and the insulating character. Further, the correlation effects are, indeed, important to the occupied electronic structure (coherent and incoherent peaks). On the other hand, the unoccupied electronic structure is dominated by exchange and crystal field effects (t2g and eg sub-bands of majority and minority spins). The optical conductivity spectrum was obtained by convoluting the removal and addition states. It showed that the oxygen states, as well as the crystal field and exchange effects are necessary to correctly compare and interpret the experimental results. Further, a correlation at the charge-transfer region of the core-level and valence band optical spectra was observed, which could be extended to other transition metal oxides

Electronic energy states of HfSe/sub 2/ and NbSe/sub 2/ by low energy electron loss spectroscopy study

Energy Technology Data Exchange (ETDEWEB)

Ito, T; Iwami, M; Hiraki, A [Osaka Univ., Suita (Japan). Faculty of Engineering

1981-06-01

Low energy electron loss spectroscopy (ELS) study was performed on 1T-HfSe/sub 2/ (group IVB metal compound) and 2H-NbSe/sub 2/ (group VB metal compound) by using incident electron energies of 30-250 eV. From the loss data in the second derivative form, maxima in density-of-states in the conduction band of the compounds were deduced through the information on the filled core states by X-ray photoelectron spectroscopy. The conduction band of the transition-metal dichalcogenides could be divided into two parts. The results are discussed in relation to the previous work on WS/sub 2/ (group VIB metal compound), and also to proposals based on band calculations and experimental studies on the transition-metal dichalcogenides with constituent metals of group IVB, VB and VIB.

Localized versus collective behaviour of d-electrons in transition metal oxide systems of perovskite systems

Energy Technology Data Exchange (ETDEWEB)

Rao, C N.R. [Indian Inst. of Tech., Kanpur

1974-12-01

The behavior of d-electrons in perovskites of the type LnZO/sub 3/ (Z = trivalent transition metal ion and Ln = rare earth or yttrium) depends on the spin configuration of the transition metal ion. LaTiO/sub 3/ and LaNiO/sub 3/ with low-spin transition metal ions (S = 1/2) are metallic while LaCrO/sub 3/, LnMnO/sub 3/ and LnFeO/sub 3/ with high-spin ions are poor semiconductors exhibiting localized behavior of d-electrons. In rare earth cobaltites, the cobalt ions are present mainly in the diamagnetic low-spin Co /sup III/ state at low temperatures. The Co/sup III/ ions transform to high-spin Co/sup 3 +/ ions with increase in temperature. At higher temperatures, there is electron-transfer from Co/sup 3 +/ to Co/sup III/ions producing intermetallic states. Spin-state transitions are seen in these cobaltites in the range 150-870/sup 0/K. At high temperatures, the cobaltites show evidence for localized-itinerant electron transitions. In La/sub 1-x/ Sr/sub x/CoO/sub 3/ there is onset of ferromagnetism at x > 0.125, at which point there is a structural dicontinuity and electrons become itinerant. The composition with x = 0.5 is metallic and T/sub c/ = 230/sup 0/K. The ferromagnetic component in La/sub 1-x/Sr/sub x/ CoO/sub 3/ increases with x in the range 0.125-0.50. Catalytic properties of rare earth cobaltites appear to be related to the spin state equilibria. (auth)

Electron confinement in thin metal films. Structure, morphology and interactions

Energy Technology Data Exchange (ETDEWEB)

Dil, J.H.

2006-05-15

This thesis investigates the interplay between reduced dimensionality, electronic structure, and interface effects in ultrathin metal layers (Pb, In, Al) on a variety of substrates (Si, Cu, graphite). These layers can be grown with such a perfection that electron confinement in the direction normal to the film leads to the occurrence of quantum well states in their valence bands. These quantum well states are studied in detail, and their behaviour with film thickness, on different substrates, and other parameters of growth are used here to characterise a variety of physical properties of such nanoscale systems. The sections of the thesis deal with a determination of quantum well state energies for a large data set on different systems, the interplay between film morphology and electronic structure, and the influence of substrate electronic structure on their band shape; finally, new ground is broken by demonstrating electron localization and correlation effects, and the possibility to measure the influence of electron-phonon coupling in bulk bands. (orig.)

21 CFR 886.4400 - Electronic metal locator.

Science.gov (United States)

2010-04-01

...) MEDICAL DEVICES OPHTHALMIC DEVICES Surgical Devices § 886.4400 Electronic metal locator. (a) Identification. An electronic metal locator is an AC-powered device with probes intended to locate metallic foreign bodies in the eye or eye socket. (b) Classification. Class II. ...

Compression-Driven Enhancement of Electronic Correlations in Simple Alkali Metals

Science.gov (United States)

Fabbris, Gilberto; Lim, Jinhyuk; Veiga, Larissa; Haskel, Daniel; Schilling, James

2015-03-01

Alkali metals are the best realization of the nearly free electron model. This scenario appears to change dramatically as the alkalis are subjected to extreme pressure, leading to unexpected properties such as the departure from metallic behavior in Li and Na, and the occurrence of remarkable low-symmetry crystal structures in all alkalis. Although the mechanism behind these phase transitions is currently under debate, these are believed to be electronically driven. In this study the high-pressure electronic and structural ground state of Rb and Cs was investigated through low temperature XANES and XRD measurements combined with ab initio calculations. The results indicate that the pressure-induced localization of the conduction band triggers a Peierls-like mechanism, inducing the low symmetry phases. This localization process is evident by the pressure-driven increase in the number of d electrons, which takes place through strong spd hybridization. These experimental results indicate that compression turns the heavy alkali metals into strongly correlated electron systems. Work at Argonne was supported by DOE No. DE-AC02-06CH11357. Research at Washington University was supported by NSF DMR-1104742 and CDAC/DOE/NNSA DE-FC52-08NA28554.

Interaction between electrons and tunneling levels in metallic glasses

International Nuclear Information System (INIS)

Black, J.L.; Gyorffy, B.L.

1978-01-01

A simple model in which the conduction electrons of a metallic glass experience a local time-dependent potential due to two-level tunneling states is considered. The model exhibits interesting divergent behavior which is quite different from that predicted by an earlier ''s-d Kondo'' model

Exact many-electron ground states on diamond and triangle Hubbard chains

International Nuclear Information System (INIS)

Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

2009-01-01

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)

Molecular electronics with single molecules in solid-state devices

DEFF Research Database (Denmark)

Moth-Poulsen, Kasper; Bjørnholm, Thomas

2009-01-01

The ultimate aim of molecular electronics is to understand and master single-molecule devices. Based on the latest results on electron transport in single molecules in solid-state devices, we focus here on new insights into the influence of metal electrodes on the energy spectrum of the molecule...

Electronic structure of hcp transition metals

DEFF Research Database (Denmark)

Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

1975-01-01

Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

Electron energies in metals

International Nuclear Information System (INIS)

Mahan, G.D.; Tennessee Univ., Knoxville, TN

1991-01-01

The modern era of electron-electron interactions began a decade ago. Plummer's group initiated a program of using angular resolved photoemission to examine the band structure of the simple metals. Beginning with aluminum, and carrying on to sodium and potassium, they always found that the occupied energy bands were much narrower than expected. For example, the compressed energy bands for metallic potassium suggest a band effective mass of m* = 1.33m e . This should be compared to the band mass found from optical conductivity m*/m e = 1.01 ± 0.01. The discrepancy between these results is startling. It was this great difference which started my group doing calculations. Our program was two-fold. On one hand, we reanalyzed the experimental data, in order to see if Plummer's result was an experimental artifact. On the other hand, we completely redid the electron-electron self-energy calculations for simple metals, using the most modern choices of local-field corrections and vertex corrections. Our results will be reported in these lectures. They can be summarized as following: Our calculations give the same effective masses as the older calculations, so the theory is relatively unchanged; Our analysis of the experiments suggests that the recent measurements of band narrowing are an experimental artifact. 38 refs., 9 figs

Metal oxide semiconductor thin-film transistors for flexible electronics

Energy Technology Data Exchange (ETDEWEB)

Petti, Luisa; Vogt, Christian; Büthe, Lars; Cantarella, Giuseppe; Tröster, Gerhard [Electronics Laboratory, Swiss Federal Institute of Technology, Zürich (Switzerland); Münzenrieder, Niko [Electronics Laboratory, Swiss Federal Institute of Technology, Zürich (Switzerland); Sensor Technology Research Centre, University of Sussex, Falmer (United Kingdom); Faber, Hendrik; Bottacchi, Francesca; Anthopoulos, Thomas D. [Department of Physics and Centre for Plastic Electronics, Imperial College London, London (United Kingdom)

2016-06-15

The field of flexible electronics has rapidly expanded over the last decades, pioneering novel applications, such as wearable and textile integrated devices, seamless and embedded patch-like systems, soft electronic skins, as well as imperceptible and transient implants. The possibility to revolutionize our daily life with such disruptive appliances has fueled the quest for electronic devices which yield good electrical and mechanical performance and are at the same time light-weight, transparent, conformable, stretchable, and even biodegradable. Flexible metal oxide semiconductor thin-film transistors (TFTs) can fulfill all these requirements and are therefore considered the most promising technology for tomorrow's electronics. This review reflects the establishment of flexible metal oxide semiconductor TFTs, from the development of single devices, large-area circuits, up to entirely integrated systems. First, an introduction on metal oxide semiconductor TFTs is given, where the history of the field is revisited, the TFT configurations and operating principles are presented, and the main issues and technological challenges faced in the area are analyzed. Then, the recent advances achieved for flexible n-type metal oxide semiconductor TFTs manufactured by physical vapor deposition methods and solution-processing techniques are summarized. In particular, the ability of flexible metal oxide semiconductor TFTs to combine low temperature fabrication, high carrier mobility, large frequency operation, extreme mechanical bendability, together with transparency, conformability, stretchability, and water dissolubility is shown. Afterward, a detailed analysis of the most promising metal oxide semiconducting materials developed to realize the state-of-the-art flexible p-type TFTs is given. Next, the recent progresses obtained for flexible metal oxide semiconductor-based electronic circuits, realized with both unipolar and complementary technology, are reported. In

Electronic properties of adsorbates and clean surfaces of metals and semiconductors

International Nuclear Information System (INIS)

Lecante, J.

1980-01-01

This paper surveys recent progress in experimental studies on electronic properties of adsorbates and clean metal surfaces. Electron spectroscopy and particularly angle resolved photoelectron spectroscopy appears to be a very powerful tool to get informations on electronic levels of adsorbates or clean surfaces. Moreover this technique may also give informations about the atomic geometry of the surface. Experimental investigation about surface plasmons, surface states, core level shifts are presented for clean surfaces. As examples of adsorbate covered surfaces two typical cases are chosen: two dimensional band structure and oriented molecules. Finally the photoelectron diffraction may be used for surface structure determination either in the case of an adsorbate or a clean metal surface [fr

Metal-nanoparticle single-electron transistors fabricated using electromigration

DEFF Research Database (Denmark)

Bolotin, K I; Kuemmeth, Ferdinand; Pasupathy, A N

2004-01-01

We have fabricated single-electron transistors from individual metal nanoparticles using a geometry that provides improved coupling between the particle and the gate electrode. This is accomplished by incorporating a nanoparticle into a gap created between two electrodes using electromigration, all...... on top of an oxidized aluminum gate. We achieve sufficient gate coupling to access more than ten charge states of individual gold nanoparticles (5–15 nm in diameter). The devices are sufficiently stable to permit spectroscopic studies of the electron-in-a-box level spectra within the nanoparticle as its...

Difference in x-ray scattering between metallic and non-metallic liquids due to conduction electrons

International Nuclear Information System (INIS)

Chihara, Junzo

1987-01-01

X-ray scattered intensity from a liquid metal as an electron-ion mixture is described using the structure factors, which are exactly expressed in terms of the static and dynamic direct correlation functions. This intensity for a metal is shown to differ from the usual scattered intensity from a non-metal in two points: the atomic form factor and the incoherent (Compton) scattering factor. It is shown that the valence electron form factor, which constitutes the atomic form factor in a liquid metal, leads to a determination of the electron-electron and electron-ion structure factors by combining the ionic structure factor. It is also shown that a part of the electron structure factor, which appears as the incoherent x-ray scattering, is usually approximated as the electron structure factor of the jellium model in the case of a simple metal. As a by-product, the x-ray scattered intensity from a crystalline metal and the inelastic scattering from a liquid metal are given by taking account of the presence of conduction electrons. In this way, we clarify some confusion which appeared in the proposal by Egelstaff et al for extracting the electron-electron correlation function in a metal from x-ray and neutron scattering experiments. A procedure to extract the electron-electron and electron-ion structure factors in a liquid metal is proposed on the basis of formula for scattered intensity derived here. (author)

Model potential for the description of metal/organic interface states

Science.gov (United States)

Armbrust, Nico; Schiller, Frederik; Güdde, Jens; Höfer, Ulrich

2017-01-01

We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of π-conjugated organic molecules. The model utilizes graphene as a universal representation of these organic adlayers. It predicts the energy position of the interface state as well as the overlap of its wave function with the bulk metal without free fitting parameters. We show that the energy of the interface state depends systematically on the bond distance between the carbon backbone of the adayers and the metal. The general applicability and robustness of the model is demonstrated by a comparison of the calculated energies with numerous experimental results for a number of flat-lying organic molecules on different closed-packed metal surfaces that cover a large range of bond distances. PMID:28425444

Stretchable and Soft Electronics using Liquid Metals.

Science.gov (United States)

Dickey, Michael D

2017-07-01

The use of liquid metals based on gallium for soft and stretchable electronics is discussed. This emerging class of electronics is motivated, in part, by the new opportunities that arise from devices that have mechanical properties similar to those encountered in the human experience, such as skin, tissue, textiles, and clothing. These types of electronics (e.g., wearable or implantable electronics, sensors for soft robotics, e-skin) must operate during deformation. Liquid metals are compelling materials for these applications because, in principle, they are infinitely deformable while retaining metallic conductivity. Liquid metals have been used for stretchable wires and interconnects, reconfigurable antennas, soft sensors, self-healing circuits, and conformal electrodes. In contrast to Hg, liquid metals based on gallium have low toxicity and essentially no vapor pressure and are therefore considered safe to handle. Whereas most liquids bead up to minimize surface energy, the presence of a surface oxide on these metals makes it possible to pattern them into useful shapes using a variety of techniques, including fluidic injection and 3D printing. In addition to forming excellent conductors, these metals can be used actively to form memory devices, sensors, and diodes that are completely built from soft materials. The properties of these materials, their applications within soft and stretchable electronics, and future opportunities and challenges are considered. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic and thermodynamic properties of transition metal elements and compounds

International Nuclear Information System (INIS)

Haeglund, J.

1993-01-01

This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC 1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

The electronic structure of normal metal-superconductor bilayers

Energy Technology Data Exchange (ETDEWEB)

Halterman, Klaus; Elson, J Merle [Sensor and Signal Sciences Division, Naval Air Warfare Center, China Lake, CA 93355 (United States)

2003-09-03

We study the electronic properties of ballistic thin normal metal-bulk superconductor heterojunctions by solving the Bogoliubov-de Gennes equations in the quasiclassical and microscopic 'exact' regimes. In particular, the significance of the proximity effect is examined through a series of self-consistent calculations of the space-dependent pair potential {delta}(r). It is found that self-consistency cannot be neglected for normal metal layer widths smaller than the superconducting coherence length {xi}{sub 0}, revealing its importance through discernible features in the subgap density of states. Furthermore, the exact self-consistent treatment yields a proximity-induced gap in the normal metal spectrum, which vanishes monotonically when the normal metal length exceeds {xi}{sub 0}. Through a careful analysis of the excitation spectra, we find that quasiparticle trajectories with wavevectors oriented mainly along the interface play a critical role in the destruction of the energy gap.

Electron scattering on metal clusters and fullerenes

International Nuclear Information System (INIS)

Solov'yov, A.V.

2001-01-01

This paper gives a survey of physical phenomena manifesting themselves in electron scattering on atomic clusters. The main emphasis is made on electron scattering on fullerenes and metal clusters, however some results are applicable to other types of clusters as well. This work is addressed to theoretical aspects of electron-cluster scattering, however some experimental results are also discussed. It is demonstrated that the electron diffraction plays important role in the formation of both elastic and inelastic electron scattering cross sections. It is elucidated the essential role of the multipole surface and volume plasmon excitations in the formation of electron energy loss spectra on clusters (differential and total, above and below ionization potential) as well as the total inelastic scattering cross sections. Particular attention is paid to the elucidation of the role of the polarization interaction in low energy electron-cluster collisions. This problem is considered for electron attachment to metallic clusters and the plasmon enhanced photon emission. Finally, mechanisms of electron excitation widths formation and relaxation of electron excitations in metal clusters and fullerenes are discussed. (authors)

Angular distribution of scattered electron and medium energy electron spectroscopy for metals

International Nuclear Information System (INIS)

Oguri, Takeo; Ishioka, Hisamichi; Fukuda, Hisashi; Irako, Mitsuhiro

1986-01-01

The angular distribution (AD) of scattered electrons produced by medium energy incident electrons (E P = 50 ∼ 300 eV) from polycrystalline Ti, Fe, Ni, Cu and Au were obtained by the angle-resolved medium energy electron spectrometer. The AD of the energy loss peaks are similar figures to AD of the elastically reflected electron peaks. Therefore, the exchanged electrons produced by the knock-on collision between the incident electrons and those of metals without momentum transfer are observed as the energy loss spectra (ELS). This interpretation differs from the inconsequent interpretation by the dielectric theory or the interband transition. The information depth and penetration length are obtained from AD of the Auger electron peaks. The contribution of the surface to spectra is 3 % at the maximum for E P = 50 eV. The true secondary peaks representing the secondary electron emission spectroscopy (SES) are caused by the emissions of the energetic electrons (kT e ≥ 4 eV), and SES is the inversion of ELS. The established fundamental view is that the medium energy electron spectra represent the total bulk density of states. (author)

Properties and modification of two-dimensional electronic states on noble metals; Eigenschaften und Modifikation zweidimensionaler Elektronenzustaende auf Edelmetallen

Energy Technology Data Exchange (ETDEWEB)

Forster, F.

2007-07-06

In this thesis investigations on two-dimensional electronic structures of (111)-noble metal surfaces and the influence of various adsorbates upon them is presented. It chiefly focuses on the surface-localized Shockley states of Cu, Ag and Au and their band dispersion (binding energy, band mass, and spin-orbit splitting) which turns out to be a sensitive probe for surface modifications induced by adsorption processes. Angular resolved photoelectron spectroscopy enables the observation of even subtle changes in the electronic band structure of these two dimensional systems. Different mechanisms taking place at surfaces and the substrate/adsorbate interfaces influence the Shockley state in a different manner and will be analyzed using suitable adsorbate model systems. The experimental results are matched with appropriate theoretical models like the phase accumulation model and the nearly-free electron model and - if possible - with ab initio calculations based on density functional theory. This allows for the integration of the results into a stringent overall picture. The influence of sub-monolayer adsorption of Na upon the surface state regarding the significant change in surface work function is determined. A systematic study of the physisorption of noble gases shows the effect of the repulsive adsorbate-substrate interaction upon the electrons of the surface state. A step-by-step coverage of the Cu and Au(111) surfaces by monolayers of Ag creates a gradual change in the surface potential and causes the surface state to become increasingly Ag-like. For N=7 ML thick and layer-by-layer growing Ag films on Au(111), new two-dimensional electronic structures can be observed, which are attributed to the quantum well states of the Ag adsorbate. The question whether they are localized within the Ag-layer or substantially within the substrate is resolved by the investigation of their energetic and spatial evolution with increasing Ag-film thicknesses N. For this, beside the

Electronic structure at metal-smiconductor surfaces and interfaces: effects of disorder

International Nuclear Information System (INIS)

Rodrigues, D.E.

1988-01-01

The main concern of this work is the study of the electronic structure at metal and semiconductor surfaces or interfaces, with special emphasis in the effects of disorder and local microstructure upon them. Various factors which determine this structure are presented and those of central importance are identified. A model that allows the efficient and exact calculation of the local density of states at disordered interfaces is described. This model is based on a tight-binding hamiltonian that has enough flexibility so as to allow an adequate description of real solids. The disorder is taken into account by including stochastic perturbations in the diagonal elements of the hamiltonian in a site orbital basis. These perturbations are taken at each layer from a lorentzian probability distribution. An exact expression for the calculation of the local density of states is derived and applied to a model surface built up from a type orbitals arranged in a simple cubic lattice. The effects of disorder on the local densities of states and on the existence of surface Tamm states are studied. The properties of the electronic states with this kind of model of disorder are considered. The self-consistent calculation of the electronic structure of the Si(111) - (1x1) surface is presented. The effects of disorder on the electronic properties such as the work function or the position of surface states within the gap are evaluated. The surface of the metallic compound NiSi 2 is also treated. The first self-consistent calculation of the electronic structure of its (111) surface is presented. The electronic structure of the Si/NiSi 2 (111) interfaces is calculated for the two types of junctions that can be grown experimentally. The origin of the difference between the Schottky barrier heights at both interfaces is discussed. The results are compared with available experimental data. The implications of this calculation on existing theories about the microscopic mechanism that causes

Molecular electronics with single molecules in solid-state devices.

Science.gov (United States)

Moth-Poulsen, Kasper; Bjørnholm, Thomas

2009-09-01

The ultimate aim of molecular electronics is to understand and master single-molecule devices. Based on the latest results on electron transport in single molecules in solid-state devices, we focus here on new insights into the influence of metal electrodes on the energy spectrum of the molecule, and on how the electron transport properties of the molecule depend on the strength of the electronic coupling between it and the electrodes. A variety of phenomena are observed depending on whether this coupling is weak, intermediate or strong.

Relaxation and final-state structure in XPS of atoms, molecules, and metals

International Nuclear Information System (INIS)

Shirley, D.A.; Martin, R.L.; McFeely, F.R.; Kowalczyk, S.P.; Ley, L.

1975-03-01

Photoemission from a many-electron system is a many-electron process, even though the transition operator may affect only one electron directly. Relaxation and ''shake-up'' structure are related by a sum rule. When one is present, the other must be also. Shake-up structure is shown to be accurately predictable in atomic neon and molecular HF if the CI calculations are done carefully. In metals the sum rule also applies but final-state effects usually appear as relaxation energy, which is large even for valence electrons. Finally, in rare-earth metals discrete shake-up structure is observable in the 4p region. (7 figs, 30 refs) (auth)

The Simple Metals and New Models of the Interacting-Electron-Gas Type: I. Anomalous Plasmon Dispersion Relations in Heavy Alkali Metals

Science.gov (United States)

Okuda, Takashi; Horio, Kohji; Ohmura, Yoshihiro; Mizuno, Yukio

2018-06-01

The well-known interacting-electron-gas model of metallic states is modified by replacing the Coulomb interaction by a truncated one to weaken the repulsive force between electrons at short distances. The new model is applied to the so-called simple metals and is found far superior to the old one. Most of the calculations are carried out successfully on the basis of the random-phase-approximation (RPA), which is known much too poor for the old familiar model. In the present paper the numerical value of the new parameter peculiar to the new model is determined systematically with the help of the observed plasmon spectrum for each metal.

Electronic structure and magnetism in transition metals doped 8-hydroxy-quinoline aluminum.

Science.gov (United States)

Baik, Jeong Min; Shon, Yoon; Lee, Seung Joo; Jeong, Yoon Hee; Kang, Tae Won; Lee, Jong-Lam

2008-10-15

We report the room-temperature ferromagnetism in transition metals (Co, Ni)-doped 8-hydroxy-quinoline aluminum (Alq3) by thermal coevaporation of high purity metal and Alq3 powders. For 5% Co-doped Alq3, a maximum magnetization of approximately 0.33 microB/Co at 10 K was obtained and ferromagnetic behavior was observed up to 300 K. The Co atoms interact chemically with O atoms and provide electrons to Alq3, forming new states acting as electron trap sites. From this, it is suggested that ferromagnetism may be associated with the strong chemical interaction of Co atoms and Alq3 molecules.

Chemical modulation of electronic structure at the excited state

Science.gov (United States)

Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

2017-12-01

Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

Electronic structures and water reactivity of mixed metal sulfide cluster anions

Energy Technology Data Exchange (ETDEWEB)

Saha, Arjun; Raghavachari, Krishnan [Department of Chemistry, Indiana University, Bloomington, Indiana 47405 (United States)

2014-08-21

The electronic structures and chemical reactivity of the mixed metal sulfide cluster anion (MoWS{sub 4}{sup −}) have been investigated with density functional theory. Our study reveals the presence of two almost isoenergetic structural isomers, both containing two bridging sulfur atoms in a quartet state. However, the arrangement of the terminal sulfur atoms is different in the two isomers. In one isomer, the two metals are in the same oxidation state (each attached to one terminal S). In the second isomer, the two metals are in different oxidation states (with W in the higher oxidation state attached to both terminal S). The reactivity of water with the two lowest energy isomers has also been studied, with an emphasis on pathways leading to H{sub 2} release. The reactive behavior of the two isomers is different though the overall barriers in both systems are small. The origin of the differences are analyzed and discussed. The reaction pathways and barriers are compared with the corresponding behavior of monometallic sulfides (Mo{sub 2}S{sub 4}{sup −} and W{sub 2}S{sub 4}{sup −}) as well as mixed metal oxides (MoWO{sub 4}{sup −})

Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics

Science.gov (United States)

Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M.; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

2018-07-01

All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV–vis spectroscopy and AFM measurements show that this functionality stems from the films’ ability to structurally tune their HOMO–LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures’ plausibility for on-chip molecular electronics operative at room temperature.

Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics.

Science.gov (United States)

Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

2018-07-06

All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV-vis spectroscopy and AFM measurements show that this functionality stems from the films' ability to structurally tune their HOMO-LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO 2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures' plausibility for on-chip molecular electronics operative at room temperature.

Many-electron effect in the resonant L23-M23V Auger-electron spectrum of Ti metal

International Nuclear Information System (INIS)

Ohno, Masahide

2006-01-01

Above the L23 absorption edge the L 23 -M 23 V resonant Auger-electron spectroscopy (RAES) spectrum of Ti metal shows a normal L 23 -M 23 V Auger decay spectrum at a constant kinetic energy (K.E.). Here LX and MY are the atomic shells Lx and My, respectively. Apart from a weak spectral feature of the L2-M23V Auger transition appearing around the L2 edge, the RAES spectra of Ti meal show a very little difference between the L2 and L3 regions [P. Le Fevre, J. Danger, H. Magnan, D. Chandesris, J. Jupille, S. Bourgeois, M.-A. Arrio, R. Gotter, A. Verdini, A. Morgante, Phys. Rev. B69 (2004) 155421]. It is shown that the time scale of relaxation of the resonantly excited L23-hole state to the L23-electron ionized state is much shorter than that of the L23-hole decay so that the L 23 -M 23 V RAES spectrum of Ti metal resembles much the normal L 23 -M 23 V Auger decay spectrum. The relaxation of the resonantly excited L23-hole state to the fully relaxed L23-hole state before the L23-hole decays, explains the extra width which is the primary cause of the discrepancy between the experimental high resolution near edge X-ray absorption spectroscopy (XAS) spectrum of Ti metal and the one calculated by the particle-hole Green's function including the Coulomb exchange interaction between the 2p hole and the 3d electron. The time scale of relaxation of the L3V two-hole state created by the L2-L3V Coster-Kronig (CK) decay to the single L3-hole state is much shorter than that of the L3-hole decay so that the L2-L3V-L3-M23V CK preceded Auger decay spectrum resembles much the L3-M23V Auger decay one

Electronic structure and magnetic properties of dilute U impurities in metals

Science.gov (United States)

Mohanta, S. K.; Cottenier, S.; Mishra, S. N.

2016-05-01

The electronic structure and magnetic moment of dilute U impurity in metallic hosts have been calculated from first principles. The calculations have been performed within local density approximation of the density functional theory using Augmented plane wave+local orbital (APW+lo) technique, taking account of spin-orbit coupling and Coulomb correlation through LDA+U approach. We present here our results for the local density of states, magnetic moment and hyperfine field calculated for an isolated U impurity embedded in hosts with sp-, d- and f-type conduction electrons. The results of our systematic study provide a comprehensive insight on the pressure dependence of 5f local magnetism in metallic systems. The unpolarized local density of states (LDOS), analyzed within the frame work of Stoner model suggest the occurrence of local moment for U in sp-elements, noble metals and f-block hosts like La, Ce, Lu and Th. In contrast, U is predicted to be nonmagnetic in most transition metal hosts except in Sc, Ti, Y, Zr, and Hf consistent with the results obtained from spin polarized calculation. The spin and orbital magnetic moments of U computed within the frame of LDA+U formalism show a scaling behavior with lattice compression. We have also computed the spin and orbital hyperfine fields and a detail analysis has been carried out. The host dependent trends for the magnetic moment, hyperfine field and 5f occupation reflect pressure induced change of electronic structure with U valency changing from 3+ to 4+ under lattice compression. In addition, we have made a detailed analysis of the impurity induced host spin polarization suggesting qualitatively different roles of f-band electrons on moment stability. The results presented in this work would be helpful towards understanding magnetism and spin fluctuation in U based alloys.

Plexciton quenching by resonant electron transfer from quantum emitter to metallic nanoantenna.

Science.gov (United States)

Marinica, D C; Lourenço-Martins, H; Aizpurua, J; Borisov, A G

2013-01-01

Coupling molecular excitons and localized surface plasmons in hybrid nanostructures leads to appealing, tunable optical properties. In this respect, the knowledge about the excitation dynamics of a quantum emitter close to a plasmonic nanoantenna is of importance from fundamental and practical points of view. We address here the effect of the excited electron tunneling from the emitter into a metallic nanoparticle(s) in the optical response. When close to a plasmonic nanoparticle, the excited state localized on a quantum emitter becomes short-lived because of the electronic coupling with metal conduction band states. We show that as a consequence, the characteristic features associated with the quantum emitter disappear from the optical absorption spectrum. Thus, for the hybrid nanostructure studied here and comprising quantum emitter in the narrow gap of a plasmonic dimer nanoantenna, the quantum tunneling might quench the plexcitonic states. Under certain conditions the optical response of the system approaches that of the individual plasmonic dimer. Excitation decay via resonant electron transfer can play an important role in many situations of interest such as in surface-enhanced spectroscopies, photovoltaics, catalysis, or quantum information, among others.

Effect of contact area on electron transport through graphene-metal interface.

Science.gov (United States)

Liu, Hongmei; Kondo, Hisashi; Ohno, Takahisa

2013-08-21

We perform first-principles investigations of electron transport in armchair graphene nanoribbons adsorbed on Cu(111) and Ni(111) surfaces with various contact areas. We find that the contact area between metals and graphene has different influences on the conductance. The Cu-graphene system shows an increase in differential conductance for more contact area at a low bias voltage, primarily originating from the shift of transmission peaks relative to the Fermi energy. As the bias increases, there is an irregular change of conductance, including a weak negative differential conductance for more contact area. In contrast, the conductance of the Ni-graphene junction is monotonically enhanced with increasing overlap area. The minority spin which shows a broad transmission is responsible for the conductance increase of Ni-graphene. These behaviors can be attributed to different mechanisms of the interfacial electron transport: Charge transfer between graphene and Cu largely dominates the transmission enhancement of Cu-graphene, whereas hybridization between graphene and Ni states plays a more important role in the transmission enhancement of Ni-graphene. The different behaviors of transmission increase correlate with not only the strength of the graphene-metal interaction but also the location of metal d states.

General approach to understanding the electronic structure of graphene on metals

International Nuclear Information System (INIS)

Voloshina, E N; Dedkov, Yu S

2014-01-01

This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of ‘weakly’ and ‘strongly’ bonded graphene on Al(111) and Ni(111) are considered, where the Dirac cone is preserved or fully destroyed, respectively. Furthermore, the electronic structure, i.e. doping level, hybridization effects, as well as a gap formation at the Dirac point of the intermediate system, graphene/Cu(111), is fully understood in the framework of the proposed approach. This work summarises the long-term debates regarding connection of the bonding strength and the valence band modification in the graphene/metal systems and paves a way for the effective control of the electronic states of graphene in the vicinity of the Fermi level. (paper)

Key electronic states in lithium battery materials probed by soft X-ray spectroscopy

International Nuclear Information System (INIS)

Yang, Wanli; Liu, Xiaosong; Qiao, Ruimin; Olalde-Velasco, Paul; Spear, Jonathan D.; Roseguo, Louis; Pepper, John X.; Chuang, Yi-de; Denlinger, Jonathan D.; Hussain, Zahid

2013-01-01

Highlights: •Key electronic states in battery materials revealed by soft X-ray spectroscopy. •Soft X-ray absorption consistently probes Mn oxidation states in different systems. •Soft X-ray absorption and emission fingerprint battery operations in LiFePO 4 . •Spectroscopic guidelines for selecting/optimizing polymer materials for batteries. •Distinct SEI formation on same electrode material with different crystal orientations. -- Abstract: The formidable challenges for developing a safe, low-cost, high-capacity, and high-power battery necessitate employing advanced tools that are capable of directly probing the key electronic states relevant to battery performance. Synchrotron based soft X-ray spectroscopy directly measures both the occupied and unoccupied states in the vicinity of the Fermi level, including transition-metal-3d and anion-p states. This article presents the basic concepts on how fundamental physics in electronic structure could provide valuable information for lithium-ion battery applications. We then discuss some of our recent studies on transition-metal oxide based cathodes, silicon based anode, and solid-electrolyte-interphase through soft X-ray absorption and emission spectroscopy. We argue that spectroscopic results reveal the evolution of electronic states for fingerprinting, understanding, and optimizing lithium-ion battery operations

State-to-state dynamics at the gas-liquid metal interface: rotationally and electronically inelastic scattering of NO[2Π(1/2)(0.5)] from molten gallium.

Science.gov (United States)

Ziemkiewicz, Michael P; Roscioli, Joseph R; Nesbitt, David J

2011-06-21

Jet cooled NO molecules are scattered at 45° with respect to the surface normal from a liquid gallium surface at E(inc) from 1.0(3) to 20(6) kcal/mol to probe rotationally and electronically inelastic scattering from a gas-molten metal interface (numbers in parenthesis represent 1σ uncertainty in the corresponding final digits). Scattered populations are detected at 45° by confocal laser induced fluorescence (LIF) on the γ(0-0) and γ(1-1) A(2)Σ ← X(2)Π(Ω) bands, yielding rotational, spin-orbit, and λ-doublet population distributions. Scattering of low speed NO molecules results in Boltzmann distributions with effective temperatures considerably lower than that of the surface, in respectable agreement with the Bowman-Gossage rotational cooling model [J. M. Bowman and J. L. Gossage, Chem. Phys. Lett. 96, 481 (1983)] for desorption from a restricted surface rotor state. Increasing collision energy results in a stronger increase in scattered NO rotational energy than spin-orbit excitation, with an opposite trend noted for changes in surface temperature. The difference between electronic and rotational dynamics is discussed in terms of the possible influence of electron hole pair excitations in the conducting metal. While such electronically non-adiabatic processes can also influence vibrational dynamics, the γ(1-1) band indicates rotational energy transfer is compared from a hard cube model perspective with previous studies of NO scattering from single crystal solid surfaces. Despite a lighter atomic mass (70 amu), the liquid Ga surface is found to promote translational to rotational excitation more efficiently than Ag(111) (108 amu) and nearly as effectively as Au(111) (197 amu). The enhanced propensity for Ga(l) to transform incident translational energy into rotation is discussed in terms of temperature-dependent capillary wave excitation of the gas-liquid metal interface. © 2011 American Institute of Physics

Freezing hot electrons. Electron transfer and solvation dynamics at D{sub 2}O and NH{sub 3}-metal interfaces

Energy Technology Data Exchange (ETDEWEB)

Staehler, A.J.

2007-05-15

The present work investigates the electron transfer and solvation dynamics at the D{sub 2}O/Cu(111), D{sub 2}O/Ru(001), and NH{sub 3}/Cu(111) interfaces using femtosecond time-resolved two-photon photoelectron spectroscopy. Within this framework, the influence of the substrate, adsorbate structure and morphology, solvation site, coverage, temperature, and solvent on the electron dynamics are studied, yielding microscopic insight into the underlying fundamental processes. Transitions between different regimes of ET, substrate-dominated, barrier-determined, strong, and weak coupling are observed by systematic variation of the interfacial properties and development of empirical model descriptions. It is shown that the fundamental steps of the interfacial electron dynamics are similar for all investigated systems: Metal electrons are photoexcited to unoccupied metal states and transferred into the adlayer via the adsorbate's conduction band. The electrons localize at favorable sites and are stabilized by reorientations of the surrounding polar solvent molecules. Concurrently, they decay back two the metal substrate, as it offers a continuum of unoccupied states. However, the detailed characteristics vary for the different investigated interfaces: For amorphous ice-metal interfaces, the electron transfer is initially, right after photoinjection, dominated by the substrate's electronic surface band structure. With increasing solvation, a transient barrier evolves at the interface that increasingly screens the electrons from the substrate. Tunneling through this barrier becomes the rate-limiting step for ET. The competition of electron decay and solvation leads to lifetimes of the solvated electrons in the order of 100 fs. Furthermore, it is shown that the electrons bind in the bulk of the ice layers, but on the edges of adsorbed D{sub 2}O clusters and that the ice morphology strongly influences the electron dynamics. For the amorphous NH{sub 3}/Cu(111

The secondary electron yield of noble metal surfaces

Directory of Open Access Journals (Sweden)

L. A. Gonzalez

2017-11-01

Full Text Available Secondary electron yield (SEY curves in the 0-1000 eV range were measured on polycrystalline Ag, Au and Cu samples. The metals were examined as introduced in the ultra-high vacuum chamber and after having been cleaned by Ar+ ion sputtering. The comparison between the curves measured on the clean samples and in the presence of contaminants, due to the permanence in atmosphere, confirmed that the SEY behavior is strongly influenced by the chemical state of the metal surface. We show that when using very slow primary electrons the sample work function can be determined with high accuracy from the SEY curves. Moreover we prove that SEY is highly sensitive to the presence of adsorbates even at submonolayer coverage. Results showing the effect of small quantities of CO adsorbed on copper are presented. Our findings demonstrate that SEY, besides being an indispensable mean to qualify technical materials in many technological fields, can be also used as a flexible and advantageous diagnostics to probe surfaces and interfaces.

Chemical activation of molecules by metals: Experimental studies of electron distributions and bonding

International Nuclear Information System (INIS)

Lichtenberger, D.L.

1991-10-01

The formal relationship between measured molecular ionization energies and thermodynamic bond dissociation energies has been developed into a single equation which unifies the treatment of covalent bonds, ionic bonds, and partially ionic bonds. This relationship has been used to clarify the fundamental thermodynamic information relating to metal-hydrogen, metal-alkyl, and metal-metal bond energies. We have been able to obtain a direct observation and measurement of the stabilization energy provided by the agostic interaction of the C-H bond with the metal. The ionization energies have also been used to correlate the rates of carbonyl substitution reactions of (η 5 -C 5 H 4 X)Rh(CO) 2 complexes, and to reveal the electronic factors that control the stability of the transition state. The extent that the electronic features of these bonding interactions transfer to other chemical systems is being investigated in terms of the principle of additivity of ligand electronic effects. Specific examples under study include metal- phosphines, metal-halides, and metallocenes. Especially interesting has been the recent application of these techniques to the characterization of the soccer-ball shaped C 60 molecule, buckminsterfullerene, and its interaction with a metal surface. The high-resolution valence ionizations in the gas phase reveal the high symmetry of the molecule, and studies of thin films of C 60 reveal weak intermolecular interactions. Scanning tunneling and atomic force microscopy reveal the arrangement of spherical molecules on gold substrates, with significant delocalization of charge from the metal surface. 21 refs

Metallic Na formation in NaCl crystals with irradiation of electron or vacuum ultraviolet photon

Energy Technology Data Exchange (ETDEWEB)

Owaki, Shigehiro [Osaka Prefecture Univ., Sakai, Osaka (Japan). Coll. of Integrated Arts and Sciences; Koyama, Shigeko; Takahashi, Masao; Kamada, Masao; Suzuki, Ryouichi

1997-03-01

Metallic Na was formed in NaCl single crystals with irradiation of a variety of radiation sources and analyzed the physical states with several methods. In the case of irradiation of 21 MeV electron pulses to the crystal blocks, the optical absorption and lifetime measurement of positron annihilation indicated appearance of Na clusters inside. Radiation effects of electron beam of 30 keV to the crystals in vacuum showed the appearance of not only metallic Na but atomic one during irradiation with Auger electron spectroscopy. Intense photon fluxes in vacuum ultraviolet region of synchrotron radiation were used as another source and an analyzing method of ultraviolet photoelectron spectroscopy. The results showed the metallic Na layered so thick that bulk plasmon can exist. (author)

Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

Directory of Open Access Journals (Sweden)

P. A. Bhobe

2015-10-01

Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

Empty-electronic-state evolution for Sc and electron dynamics at the 3p-3d giant dipole resonance

International Nuclear Information System (INIS)

Hu, Y.; Wagener, T.J.; Gao, Y.; Weaver, J.H.

1989-01-01

Inverse photoemission has been used to study the developing electronic states of an early transition metal, Sc, during thin-film growth and to investigate the effects of these states on the 3p-3d giant dipole resonance. Energy- and coverage-dependent intensity variations of the empty Sc states show that the 3d maximum moves 1.1 eV toward the Fermi level as the thickness of the Sc film increases from 1 to 300 A as measured with an incident electron energy of 41.25 eV, an effect attributed to metallic band formation via hybridization of atomic 4s and 3d states. Incident-energy-dependent intensity variations for these empty Sc features show resonant photon emission for incident electron energies above the 3p threshold, with maxima at 43 and 44 eV for 300- and 5-A-thick films, respectively. Considerations of hybridization-induced energy shifts of the empty Sc 3d states demonstrate that the radiative energy changes very little with Sc coverages. These studies indicate coupling of decay channels involving the inverse photoemission continuum and the recombination of the atomic 3p-3d giant dipole transition, the energy of the latter being determined by atomic 3p-3d excitation processes

Electron-electron scattering-induced channel hot electron injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors with high-k/metal gate stacks

International Nuclear Information System (INIS)

Tsai, Jyun-Yu; Liu, Kuan-Ju; Lu, Ying-Hsin; Liu, Xi-Wen; Chang, Ting-Chang; Chen, Ching-En; Ho, Szu-Han; Tseng, Tseung-Yuen; Cheng, Osbert; Huang, Cheng-Tung; Lu, Ching-Sen

2014-01-01

This work investigates electron-electron scattering (EES)-induced channel hot electron (CHE) injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors (n-MOSFETs) with high-k/metal gate stacks. Many groups have proposed new models (i.e., single-particle and multiple-particle process) to well explain the hot carrier degradation in nanoscale devices and all mechanisms focused on Si-H bond dissociation at the Si/SiO 2 interface. However, for high-k dielectric devices, experiment results show that the channel hot carrier trapping in the pre-existing high-k bulk defects is the main degradation mechanism. Therefore, we propose a model of EES-induced CHE injection to illustrate the trapping-dominant mechanism in nanoscale n-MOSFETs with high-k/metal gate stacks.

Simulated electron affinity tuning in metal-insulator-metal (MIM) diodes

Science.gov (United States)

Mistry, Kissan; Yavuz, Mustafa; Musselman, Kevin P.

2017-05-01

Metal-insulator-metal diodes for rectification applications must exhibit high asymmetry, nonlinearity, and responsivity. Traditional methods of improving these figures of merit have consisted of increasing insulator thickness, adding multiple insulator layers, and utilizing a variety of metal contact combinations. However, these methods have come with the price of increasing the diode resistance and ultimately limiting the operating frequency to well below the terahertz regime. In this work, an Airy Function Transfer Matrix simulation method was used to observe the effect of tuning the electron affinity of the insulator as a technique to decrease the diode resistance. It was shown that a small increase in electron affinity can result in a resistance decrease in upwards of five orders of magnitude, corresponding to an increase in operating frequency on the same order. Electron affinity tuning has a minimal effect on the diode figures of merit, where asymmetry improves or remains unaffected and slight decreases in nonlinearity and responsivity are likely to be greatly outweighed by the improved operating frequency of the diode.

Design of nanophotonic, hot-electron solar-blind ultraviolet detectors with a metal-oxide-semiconductor structure

International Nuclear Information System (INIS)

Wang, Zhiyuan; Wang, Xiaoxin; Liu, Jifeng

2014-01-01

Solar-blind ultraviolet (UV) detection refers to photon detection specifically in the wavelength range of 200 nm–320 nm. Without background noises from solar radiation, it has broad applications from homeland security to environmental monitoring. The most commonly used solid state devices for this application are wide band gap (WBG) semiconductor photodetectors (Eg > 3.5 eV). However, WBG semiconductors are difficult to grow and integrate with Si readout integrated circuits (ROICs). In this paper, we design a nanophotonic metal-oxide-semiconductor structure on Si for solar-blind UV detectors. Instead of using semiconductors as the active absorber, we use Sn nano-grating structures to absorb UV photons and generate hot electrons for internal photoemission across the Sn/SiO 2 interfacial barrier, thereby generating photocurrent between the metal and the n-type Si region upon UV excitation. Moreover, the transported hot electron has an excess kinetic energy >3 eV, large enough to induce impact ionization and generate another free electron in the conduction band of n-Si. This process doubles the quantum efficiency. On the other hand, the large metal/oxide interfacial energy barrier (>3.5 eV) also enables solar-blind UV detection by blocking the less energetic electrons excited by visible photons. With optimized design, ∼75% UV absorption and hot electron excitation can be achieved within the mean free path of ∼20 nm from the metal/oxide interface. This feature greatly enhances hot electron transport across the interfacial barrier to generate photocurrent. The simple geometry of the Sn nano-gratings and the MOS structure make it easy to fabricate and integrate with Si ROICs compared to existing solar-blind UV detection schemes. The presented device structure also breaks through the conventional notion that photon absorption by metal is always a loss in solid-state photodetectors, and it can potentially be extended to other active metal photonic devices. (paper)

Electronic structure, Fermi surface and optical properties of metallic compound Be8(B48)B2

International Nuclear Information System (INIS)

Reshak, A.H.; Azam, Sikander; Alahmed, Z.A.; Chyský, Jan

2014-01-01

The band structure, density of states, electronic charge density, Fermi surface and optical properties for B 8 (Be 48 )B 2 compound has been investigated in the support of density functional theory (DFT). The atomic positions of B 8 (Be 48 )B 2 compound were optimized by minimization of the forces acting on the atoms using the full potential linear augmented plane wave (FPLAPW) method. We have employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engal-Vosko GGA (EVGGA) to indulgence the exchange correlation potential by solving Kohn–Sham equations. The result shows that the compound is metallic with sturdy hybridization near the Fermi energy level (E F ). The density of states at Fermi energy, N(E F ), is determined by the overlaping between B-p, B-s and Be-s states. This overlaping is strong enough indicating metallic origin with different values of N(E F ). These values are 16.4, 16.27 and 14.89 states/eV, and the corresponding bare linear low-temperature electronic specific heat coefficient (γ) is found to be 2.84, 2.82 and 2.58 mJ/mol K 2 for EVGGA, GGA and LDA respectively. There exists a strong hybridization between B-s and B-p states, also between B-s and Be-p states around the Fermi level. The Fermi surface is composed of three sheets. These sheets consist of set of holes and electrons. The bonding features of the compounds are analyzed using the electronic charge density in the (101 and −101) crystallographic planes and also the analyzing of charge density shows covalent bonding between B and B. The linear optical properties are also deliberated and discussed in particulars. - Highlights: • The compound is metallic. • The density of states at the Fermi energy is calculated. • The bare linear low-temperature electronic specific heat coefficient is obtained. • Fermi surface is composed of three sheets. • The bonding features are analyzed using the electronic charge density

Electronic structure, bonding and chemisorption in metallic hydrides

International Nuclear Information System (INIS)

Ward, J.W.

1980-01-01

Problems that can arise during the cycling steps for a hydride storage system usually involve events at surfaces. Chemisorption and reaction processes can be affected by small amounts of contaminants that may act as catalytic poisons. The nature of the poisoning process can vary greatly for the different metals and alloys that form hydrides. A unifying concept is offered, which satisfactorily correlates many of the properties of transition-metal, rare-earth and actinide hydrides. The metallic hydrides can be differentiated on the basis of electronegativity, metallic radius (valence) and electronic structure. For those systems where there are d (transition metals) or f (early actinides) electrons near the Fermi level a broad range of chemical and catalytic behaviors are found, depending on bandwidth and energy. The more electropositive metals (rare-earths, actinides, transition metals with d > 5) dissolve hydrogen and form hydrides by an electronically somewhat different process, and as a class tend to adsorb electrophobic molecules. The net charge-transfer in either situation is subtle; however, the small differences are responsible for many of the observed structural, chemical, and catalytic properties in these hydride systems

Growth and electronic structure of single-layered transition metal dichalcogenides

DEFF Research Database (Denmark)

Dendzik, Maciej

2016-01-01

only a weak interaction between SL MoS2 and graphene, which leads to a quasi-freestanding band structure, but also to the coexistence of multiple rotational domains. Measurements of SL WS2 on Ag(111), on the other hand, reveals formation of interesting in-gap states which make WS2 metallic. Low...... different from graphene’s. For example, semiconducting TMDCs undergo an indirectdirect band gap transition when thinned to a single layer (SL); this results in greatly enhanced photoluminescence, making those materials attractive for applications in optoelectronics. Furthermore, metallic TMDCs can host......-quality SL TMDCs. We demonstrate the synthesis of SL MoS2, WS2 and TaS2 on Au(111), Ag(111) and graphene on SiC. The morphology and crystal structure of the synthesized materials is characterized by scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED). The electronic structure of SL...

One-electron reduction of 1,2-dihydroxy-9,10-anthraquinone and some of its transition metal complexes in aqueous solution and in aqueous isopropanol-acetone-mixed solvent: a steady-state and pulse radiolysis study

International Nuclear Information System (INIS)

Das, S.; Bhattacharya, A.; Mandal, P.C.; Rath, M.C.; Mukherjee, T.

2002-01-01

One-electron reduction of 1,2-dihydroxy-9,10-anthraquinone (DHA) and its complexes with Cu(II), Ni(II) and Fe(III), by acetone ketyl radical, (CH 3 ) 2 C·OH, was carried out in aqueous solution and in aqueous isopropanol acetone mixed solvent using both steady-state gamma radiolysis and pulse radiolysis techniques. The rate constants for the reduction of DHA at different pH values by the ketyl radical are in the order of ∼10 9 dm 3 mol -1 s -1 , whereas those for the metal complexes are comparatively less. These rate constants are, however, in conformity with the one-electron reduction potentials of the ligand in free DHA and in its metal complexes. Decay kinetics of the one-electron reduced semiquinones of the free ligand and its metal complexes suggest disproportionation of the semiquinone in the case of the free ligand and intermolecular electron transfer from the co-ordinated semiquinone radical to the metal centre in the case of the metal complexes

Metal-dielectric interfaces in gigascale electronics thermal and electrical stability

CERN Document Server

He, Ming

2012-01-01

Metal-dielectric interfaces are ubiquitous in modern electronics. As advanced gigascale electronic devices continue to shrink, the stability of these interfaces is becoming an increasingly important issue that has a profound impact on the operational reliability of these devices. In this book, the authors present the basic science underlying  the thermal and electrical stability of metal-dielectric interfaces and its relationship to the operation of advanced interconnect systems in gigascale electronics. Interface phenomena, including chemical reactions between metals and dielectrics, metallic-atom diffusion, and ion drift, are discussed based on fundamental physical and chemical principles. Schematic diagrams are provided throughout the book to illustrate  interface phenomena and the principles that govern them. Metal-Dielectric Interfaces in Gigascale Electronics  provides a unifying approach to the diverse and sometimes contradictory test results that are reported in the literature on metal-dielectric i...

NATO International Symposium on the Electronic Structure and Properties of Hydrogen in Metals

CERN Document Server

Satterthwaite, C

1983-01-01

Hydrogen is the smallest impurity atom that can be implanted in a metallic host. Its small mass and strong interaction with the host electrons and nuclei are responsible for many anomalous and interesting solid state effects. In addition, hydrogen in metals gives rise to a number of technological problems such as hydrogen embrittlement, hydrogen storage, radiation hardening, first wall problems associated with nuclear fusion reactors, and degradation of the fuel cladding in fission reactors. Both the fundamental effects and applied problems have stimulated a great deal of inter­ est in the study of metal hydrogen systems in recent years. This is evident from a growing list of publications as well as several international conferences held in this field during the past decade. It is clear that a fundamental understanding of these problems re­ quires a firm knowledge of the basic interactions between hydrogen, host metal atoms, intrinsic lattice defects and electrons. This understanding is made particularly di...

Hot-electron-based solar energy conversion with metal-semiconductor nanodiodes

Science.gov (United States)

Lee, Young Keun; Lee, Hyosun; Lee, Changhwan; Hwang, Euyheon; Park, Jeong Young

2016-06-01

Energy dissipation at metal surfaces or interfaces between a metal and a dielectric generally results from elementary excitations, including phonons and electronic excitation, once external energy is deposited to the surface/interface during exothermic chemical processes or an electromagnetic wave incident. In this paper, we outline recent research activities to develop energy conversion devices based on hot electrons. We found that photon energy can be directly converted to hot electrons and that hot electrons flow through the interface of metal-semiconductor nanodiodes where a Schottky barrier is formed and the energy barrier is much lower than the work function of the metal. The detection of hot electron flow can be successfully measured using the photocurrent; we measured the photoyield of photoemission with incident photons-to-current conversion efficiency (IPCE). We also show that surface plasmons (i.e. the collective oscillation of conduction band electrons induced by interaction with an electromagnetic field) are excited on a rough metal surface and subsequently decay into secondary electrons, which gives rise to enhancement of the IPCE. Furthermore, the unique optical behavior of surface plasmons can be coupled with dye molecules, suggesting the possibility for producing additional channels for hot electron generation.

One-dimensional versus two-dimensional electronic states in vicinal surfaces

International Nuclear Information System (INIS)

Ortega, J E; Ruiz-Oses, M; Cordon, J; Mugarza, A; Kuntze, J; Schiller, F

2005-01-01

Vicinal surfaces with periodic arrays of steps are among the simplest lateral nanostructures. In particular, noble metal surfaces vicinal to the (1 1 1) plane are excellent test systems to explore the basic electronic properties in one-dimensional superlattices by means of angular photoemission. These surfaces are characterized by strong emissions from free-electron-like surface states that scatter at step edges. Thereby, the two-dimensional surface state displays superlattice band folding and, depending on the step lattice constant d, it splits into one-dimensional quantum well levels. Here we use high-resolution, angle-resolved photoemission to analyse surface states in a variety of samples, in trying to illustrate the changes in surface state bands as a function of d

Image-potential states on the metallic (111) surface of bismuth

International Nuclear Information System (INIS)

Muntwiler, Matthias; Zhu, X-Y

2008-01-01

An extended series (up to n=6, in quantum beats) of image-potential states (IPS) is observed in time-resolved two-photon photoelectron (TR-2PPE) spectroscopy of the Bi(111) surface. Although mainly located in the vacuum, these states probe various properties of the electronic structure of the surface as reflected in their energetics and dynamics. Based on the observation of IPS a projected gap in the surface normal direction is inferred in the region from 3.57 to 4.27 eV above the Fermi level. Despite this band gap, the lifetimes of the IPS are shorter than on comparable metals, which is an indication of the metallic character of the Bi(111) surface.

Interface States in AlGaN/GaN Metal-Insulator-Semiconductor High Electron Mobility Transistors

International Nuclear Information System (INIS)

Feng Qian; Du Kai; Li Yu-Kun; Shi Peng; Feng Qing

2013-01-01

Frequency-dependent capacitance and conductance measurements are performed on AlGaN/GaN high electron mobility transistors (HEMTs) and NbAlO/AlGaN/GaN metal-insulator-semiconductor HEMTs (MISHEMTs) to extract density and time constants of the trap states at NbAlO/AlGaN interface and gate/AlGaN interface with the gate-voltage biased into the accumulation region and that at the AlGaN/GaN interface with the gate-voltage biased into the depletion region in different circuit models. The measurement results indicate that the trap density at NbAlO/AlGaN interface is about one order lower than that at gate/AlGaN interface while the trap density at AlGaN/GaN interface is in the same order, so the NbAlO film can passivate the AlGaN surface effectively, which is consistent with the current collapse results

Evaluation of Wet Digestion Methods for Quantification of Metal Content in Electronic Scrap Material

Directory of Open Access Journals (Sweden)

Subhabrata Das

2017-11-01

Full Text Available Recent advances in the electronics sector and the short life-span of electronic products have triggered an exponential increase in the generation of electronic waste (E-waste. Effective recycling of E-waste has thus become a serious solid waste management challenge. E-waste management technologies include pyrometallurgy, hydrometallurgy, and bioleaching. Determining the metal content of an E-waste sample is critical in evaluating the efficiency of a metal recovery method in E-waste recycling. However, E-waste is complex and of diverse origins. The lack of a standard digestion method for E-waste has resulted in difficulty in comparing the efficiencies of different metal recovery processes. In this study, several solid digestion protocols including American Society for Testing and Materials (ASTM-D6357-11, United States Environment Protection Agency Solid Waste (US EPA SW 846 Method 3050b, ultrasound-assisted, and microwave digestion methods were compared to determine the metal content (Ag, Al, Au, Cu, Fe, Ni, Pb, Pd, Sn, and Zn of electronic scrap materials (ESM obtained from two different sources. The highest metal recovery (mg/g of ESM was obtained using ASTM D6357-11 for most of the metals, which remained mainly bound to silicate fractions, while a microwave-assisted digestion protocol (MWD-2 was more effective in solubilizing Al, Pb, and Sn. The study highlights the need for a judicious selection of digestion protocol, and proposes steps for selecting an effective acid digestion method for ESM.

Organic/metal interfaces. Electronic and structural properties

Energy Technology Data Exchange (ETDEWEB)

Duhm, Steffen

2008-07-17

This work addresses several important topics of the field of organic electronics. The focus lies on organic/metal interfaces, which exist in all organic electronic devices. Physical properties of such interfaces are crucial for device performance. Four main topics have been covered: (i) the impact of molecular orientation on the energy levels, (ii) energy level tuning with strong electron acceptors, (iii) the role of thermodynamic equilibrium at organic/ organic homo-interfaces and (iv) the correlation of interfacial electronic structure and bonding distance. To address these issues a broad experimental approach was necessary: mainly ultraviolet photoelectron spectroscopy was used, supported by X-ray photoelectron spectroscopy, metastable atom electron spectroscopy, X-ray diffraction and X-ray standing waves, to examine vacuum sublimed thin films of conjugated organic molecules (COMs) in ultrahigh vacuum. (i) A novel approach is presented to explain the phenomenon that the ionization energy in molecular assemblies is orientation dependent. It is demonstrated that this is due to a macroscopic impact of intramolecular dipoles on the ionization energy in molecular assemblies. Furthermore, the correlation of molecular orientation and conformation has been studied in detail for COMs on various substrates. (ii) A new approach was developed to tune hole injection barriers ({delta}{sub h}) at organic/metal interfaces by adsorbing a (sub-) monolayer of an organic electron acceptor on the metal electrode. Charge transfer from the metal to the acceptor leads to a chemisorbed layer, which reduces {delta}{sub h} to the COM overlayer. This concept was tested with three acceptors and a lowering of {delta}{sub h} of up to 1.2 eV could be observed. (iii) A transition from vacuum-level alignment to molecular level pinning at the homo-interface between a lying monolayer and standing multilayers of a COM was observed, which depended on the amount of a pre-deposited acceptor. The

Adsorption on metal oxides Studies with the metastable impact electron spectroscopy

CERN Document Server

Krischok, S; Kempter, V

2002-01-01

An overview is given on the application of metastable impact electron spectroscopy, in combination with UPS, to the study of clean magnesia and titania surfaces and their interaction with metal atoms and small molecules. The mechanisms for metal adsorption on reducible (titania) and non-reducible (magnesia) substrates are different: while on titania the metal atom often bonds by electron transfer to Ti3d states, it is hybridization of the adsorbate and anion wavefunctions which accounts for the bonding on MgO. In the case of H sub 2 O, molecular adsorption takes place both on MgO and TiO sub 2; on the other hand, water-alkali coadsorption leads to hydroxide formation. In the case of CO sub 2 , chemisorption takes place in form of carbonate (CO sub 3) species. These originate from the CO sub 2 interaction with O sup 2 sup - surface anions. While for CaO chemisorption takes place at regular oxygen sites, for MgO this occurs at low-coordinated oxygen ions only; for TiO sub 2 chemisorption requires alkali coadsor...

Adsorption on metal oxides: Studies with the metastable impact electron spectroscopy

International Nuclear Information System (INIS)

Krischok, S.; Hoefft, O.; Kempter, V.

2002-01-01

An overview is given on the application of metastable impact electron spectroscopy, in combination with UPS, to the study of clean magnesia and titania surfaces and their interaction with metal atoms and small molecules. The mechanisms for metal adsorption on reducible (titania) and non-reducible (magnesia) substrates are different: while on titania the metal atom often bonds by electron transfer to Ti3d states, it is hybridization of the adsorbate and anion wavefunctions which accounts for the bonding on MgO. In the case of H 2 O, molecular adsorption takes place both on MgO and TiO 2 ; on the other hand, water-alkali coadsorption leads to hydroxide formation. In the case of CO 2 , chemisorption takes place in form of carbonate (CO 3 ) species. These originate from the CO 2 interaction with O 2- surface anions. While for CaO chemisorption takes place at regular oxygen sites, for MgO this occurs at low-coordinated oxygen ions only; for TiO 2 chemisorption requires alkali coadsorption

Relation of radiation damage of metallic solids to electronic structure. Pt. 5

International Nuclear Information System (INIS)

Shalaev, A.M.; Adamenko, A.A.

1977-01-01

The problem of relating a damage in metal solids to the parameters of radiation fluxes and the physical nature of a target is considered. Basing upon experimental and theoretical investigations into the processes of interaction of particle fluxes with solids, the following conclusions have been reached. Threshold energy of ion displacement in the crystal lattice of a metal solid is dependent on the energy of a bombarding particle, which is due to ionization and electroexcitation stimulated by energy transfer from a fast particle to a system of collectivized electrons. The rate of metal solid damage by radiation depends on the state of the crystal lattice, in particular on its defectness. Variations of local electron density in the vicinity of a defect are related with changing thermodynamic characteristics of radiation-induced defect formation. A type of atomic bond in a solid affects the rate of radiation damage. The greatest damage occurs in materials with a covalent bond

Rational design of metal-organic electronic devices: A computational perspective

Science.gov (United States)

Chilukuri, Bhaskar

Organic and organometallic electronic materials continue to attract considerable attention among researchers due to their cost effectiveness, high flexibility, low temperature processing conditions and the continuous emergence of new semiconducting materials with tailored electronic properties. In addition, organic semiconductors can be used in a variety of important technological devices such as solar cells, field-effect transistors (FETs), flash memory, radio frequency identification (RFID) tags, light emitting diodes (LEDs), etc. However, organic materials have thus far not achieved the reliability and carrier mobility obtainable with inorganic silicon-based devices. Hence, there is a need for finding alternative electronic materials other than organic semiconductors to overcome the problems of inferior stability and performance. In this dissertation, I research the development of new transition metal based electronic materials which due to the presence of metal-metal, metal-pi, and pi-pi interactions may give rise to superior electronic and chemical properties versus their organic counterparts. Specifically, I performed computational modeling studies on platinum based charge transfer complexes and d 10 cyclo-[M(mu-L)]3 trimers (M = Ag, Au and L = monoanionic bidentate bridging (C/N~C/N) ligand). The research done is aimed to guide experimental chemists to make rational choices of metals, ligands, substituents in synthesizing novel organometallic electronic materials. Furthermore, the calculations presented here propose novel ways to tune the geometric, electronic, spectroscopic, and conduction properties in semiconducting materials. In addition to novel material development, electronic device performance can be improved by making a judicious choice of device components. I have studied the interfaces of a p-type metal-organic semiconductor viz cyclo-[Au(mu-Pz)] 3 trimer with metal electrodes at atomic and surface levels. This work was aimed to guide the device

Unified computational model of transport in metal-insulating oxide-metal systems

Science.gov (United States)

Tierney, B. D.; Hjalmarson, H. P.; Jacobs-Gedrim, R. B.; Agarwal, Sapan; James, C. D.; Marinella, M. J.

2018-04-01

A unified physics-based model of electron transport in metal-insulator-metal (MIM) systems is presented. In this model, transport through metal-oxide interfaces occurs by electron tunneling between the metal electrodes and oxide defect states. Transport in the oxide bulk is dominated by hopping, modeled as a series of tunneling events that alter the electron occupancy of defect states. Electron transport in the oxide conduction band is treated by the drift-diffusion formalism and defect chemistry reactions link all the various transport mechanisms. It is shown that the current-limiting effect of the interface band offsets is a function of the defect vacancy concentration. These results provide insight into the underlying physical mechanisms of leakage currents in oxide-based capacitors and steady-state electron transport in resistive random access memory (ReRAM) MIM devices. Finally, an explanation of ReRAM bipolar switching behavior based on these results is proposed.

Reconfigurable electronics using conducting metal-organic frameworks

Science.gov (United States)

Allendorf, Mark D.; Talin, Albert Alec; Leonard, Francois; Stavila, Vitalie

2017-07-18

A device including a porous metal organic framework (MOF) disposed between two terminals, the device including a first state wherein the MOF is infiltrated by a guest species to form an electrical path between the terminals and a second state wherein the electrical conductivity of the MOF is less than the electrical conductivity in the first state. A method including switching a porous metal organic framework (MOF) between two terminals from a first state wherein a metal site in the MOF is infiltrated by a guest species that is capable of charge transfer to a second state wherein the MOF is less electrically conductive than in the first state.

Phase stability and electronic structure of transition-metal aluminides

International Nuclear Information System (INIS)

Carlsson, A.E.

1992-01-01

This paper will describe the interplay between die electronic structure and structural energetics in simple, complex, and quasicrystalline Al-transition metal (T) intermetallics. The first example is the Ll 2 -DO 22 competition in Al 3 T compounds. Ab-initio electronic total-energy calculations reveal surprisingly large structural-energy differences, and show that the phase stability of both stoichiometric and ternary-substituted compounds correlates closely with a quasigap in the electronic density of states (DOS). Secondly, ab-initio calculations for the structural stability of the icosahedrally based Al 12 W structure reveal similar quasigap effects, and provide a simple physical explanation for the stability of the complex aluminide structures. Finally, parametrized tight-binding model calculations for the Al-Mn quasicrystal reveal a large spread in the local Mn DOS behavior, and support a two-site model for the quasicrystal's magnetic behavior

Single electron probes of fractional quantum hall states

Science.gov (United States)

Venkatachalam, Vivek

When electrons are confined to a two dimensional layer with a perpendicular applied magnetic field, such that the ratio of electrons to flux quanta (nu) is a small integer or simple rational value, these electrons condense into remarkable new phases of matter that are strikingly different from the metallic electron gas that exists in the absence of a magnetic field. These phases, called integer or fractional quantum Hall (IQH or FQH) states, appear to be conventional insulators in their bulk, but behave as a dissipationless metal along their edge. Furthermore, electrical measurements of such a system are largely insensitive to the detailed geometry of how the system is contacted or even how large the system is... only the order in which contacts are made appears to matter. This insensitivity to local geometry has since appeared in a number of other two and three dimensional systems, earning them the classification of "topological insulators" and prompting an enormous experimental and theoretical effort to understand their properties and perhaps manipulate these properties to create robust quantum information processors. The focus of this thesis will be two experiments designed to elucidate remarkable properties of the metallic edge and insulating bulk of certain FQH systems. To study such systems, we can use mesoscopic devices known as single electron transistors (SETs). These devices operate by watching single electrons hop into and out of a confining box and into a nearby wire (for measurement). If it is initially unfavorable for an electron to leave the box, it can be made favorable by bringing another charge nearby, modifying the energy of the confined electron and pushing it out of the box and into the nearby wire. In this way, the SET can measure nearby charges. Alternatively, we can heat up the nearby wire to make it easier for electrons to enter and leave the box. In this way, the SET is a sensitive thermometer. First, by operating the SET as an

Transmission electron microscopy of mercury metal

KAUST Repository

Anjum, Dalaver H.

2016-03-28

Summary: Transmission electron microcopy (TEM) analysis of liquid metals, especially mercury (Hg), is difficult to carry out because their specimen preparation poses a daunting task due to the unique surface properties of these metals. This paper reports a cryoTEM study on Hg using a novel specimen preparation technique. Hg metal is mixed with water using sonication and quenched in liquid ethane cryogen. This technique permits research into the morphological, phase and structural properties of Hg at nanoscale dimensions. © 2016 Royal Microscopical Society.

Electronic specific heat of transition metal carbides

International Nuclear Information System (INIS)

Conte, R.

1964-07-01

The experimental results that make it possible to define the band structure of transition metal carbides having an NaCI structure are still very few. We have measured the electronic specific heat of some of these carbides of varying electronic concentration (TiC, either stoichiometric or non-stoichiometric, TaC and mixed (Ti, Ta) - C). We give the main characteristics (metallography, resistivity, X-rays) of our samples and we describe the low temperature specific heat apparatus which has been built. In one of these we use helium as the exchange gas. The other is set up with a mechanical contact. The two use a germanium probe for thermometer. The measurement of the temperature using this probe is described, as well as the various measurement devices. The results are presented in the form of a rigid band model and show that the density of the states at the Fermi level has a minimum in the neighbourhood of the group IV carbides. (author) [fr

Pressure-induced changes in the electronic structure of americium metal

Science.gov (United States)

Söderlind, Per; Moore, K. T.; Landa, A.; Sadigh, B.; Bradley, J. A.

2011-08-01

We have conducted electronic-structure calculations for Am metal under pressure to investigate the behavior of the 5f-electron states. Density-functional theory (DFT) does not reproduce the experimental photoemission spectra for the ground-state phase where the 5f electrons are localized, but the theory is expected to be correct when 5f delocalization occurs under pressure. The DFT prediction is that peak structures of the 5f valence band will merge closer to the Fermi level during compression indicating the presence of itinerant 5f electrons. Existence of such 5f bands is argued to be a prerequisite for the phase transitions, particularly to the primitive orthorhombic AmIV phase, but does not agree with modern dynamical-mean-field theory (DMFT) results. Our DFT model further suggests insignificant changes of the 5f valence under pressure in agreement with recent resonant x-ray emission spectroscopy, but in contradiction to the DMFT predictions. The influence of pressure on the 5f valency in the actinides is discussed and is shown to depend in a nontrivial fashion on 5f-band position and occupation relative to the spd valence bands.

Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

Energy Technology Data Exchange (ETDEWEB)

Krishnan Balasubramanian

2009-07-18

This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus our studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP

Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

International Nuclear Information System (INIS)

Balasubramanian, Krishnan

2009-01-01

This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus our studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP

Orbital-exchange and fractional quantum number excitations in an f-electron metal, Yb2Pt2Pb

NARCIS (Netherlands)

Wu, L.S.; Gannon, W.J.; Zaliznyak, I.A.; Tsvelik, A.M.; Brockmann, M.; Caux, J.-S.; Kim, M.S.; Qiu, Y.; Copley, J.R.D.; Ehlers, G.; Podlesnyak, A.; Aronson, M.C.

2016-01-01

Exotic quantum states and fractionalized magnetic excitations, such as spinons in one-dimensional chains, are generally expected to occur in 3d transition metal systems with spin 1/2. Our neutron-scattering experiments on the 4f-electron metal Yb2Pt 2 Pb overturn this conventional wisdom. We observe

Liquid-metal-jet anode electron-impact x-ray source

International Nuclear Information System (INIS)

Hemberg, O.; Otendal, M.; Hertz, H.M.

2003-01-01

We demonstrate an anode concept, based on a liquid-metal jet, for improved brightness in compact electron-impact x-ray sources. The source is demonstrated in a proof-of-principle experiment where a 50 keV, ∼100 W electron beam is focused on a 75 μm liquid-solder jet. The generated x-ray flux and brightness is quantitatively measured in the 7-50 keV spectral region and found to agree with theory. Compared to rotating-anode sources, whose brightness is limited by intrinsic thermal properties, the liquid-jet anode could potentially be scaled to achieve a brightness >100x higher than current state-of-the-art sources. Applications such as mammography, angiography, and diffraction would benefit from such a compact high-brightness source

Electronic transport and dielectric properties of low-dimensional structures of layered transition metal dichalcogenides

Energy Technology Data Exchange (ETDEWEB)

Kumar, Ashok, E-mail: ashok.1777@yahoo.com; Ahluwalia, P.K., E-mail: pk_ahluwalia7@yahoo.com

2014-02-25

Graphical abstract: We present electronic transport and dielectric response of layered transition metal dichalcogenides nanowires and nanoribbons. Illustration 1: Conductance (G) and corresponding local density of states(LDOS) for LTMDs wires at applied bias. I–V characterstics are shown in lowermost panels. Highlights: • The studied configurations show metallic/semiconducting nature. • States around the Fermi energy are mainly contributed by the d orbitals of metal atoms. • The studied configurations show non-linear current–voltage (I–V) characteristics. • Additional plasmonic features at low energy have been observed for both wires and ribbons. • Dielectric functions for both wires and ribbons are anisotropic (isotropic) at low (high) energy range. -- Abstract: We present first principle study of the electronic transport and dielectric properties of nanowires and nanoribbons of layered transition metal dichalcogenides (LTMDs), MX{sub 2} (M = Mo, W; X = S, Se, Te). The studied configuration shows metallic/semiconducting nature and the states around the Fermi energy are mainly contributed by the d orbitals of metal atoms. Zero-bias transmission show 1G{sub 0} conductance for the ribbons of MoS{sub 2} and WS{sub 2}; 2G{sub 0} conductance for MoS{sub 2}, WS{sub 2}, WSe{sub 2} wires, and ribbons of MoTe{sub 2} and WTe{sub 2}; and 3G{sub 0} conductance for WSe{sub 2} ribbon. The studied configurations show non-linear current–voltage (I–V) characteristics. Negative differential conductance (NDC) has also been observed for the nanoribbons of the selenides and tellurides of both Mo and W. Furthermore, additional plasmonic features below 5 eV energy have been observed for both wires and ribbons as compared to the corresponding monolayers, which is found to be red-shifted on going from nanowires to nanoribbons.

Laser photoelectron spectroscopy of MnH - and FeH - : Electronic structures of the metal hydrides, identification of a low-spin excited state of MnH, and evidence for a low-spin ground state of FeH

Science.gov (United States)

Stevens, Amy E.; Feigerle, C. S.; Lineberger, W. C.

1983-05-01

The laser photoelectron spectra of MnH- and MnD-, and FeH- and FeD- are reported. A qualitative description of the electronic structure of the low-spin and high-spin states of the metal hydrides is developed, and used to interpret the spectra. A diagonal transition in the photodetachment to the known high-spin, 7Σ+, ground state of MnH is observed. An intense off-diagonal transition to a state of MnH, at 1725±50 cm-1 excitation energy, is attributed to loss of an antibonding electron from MnH-, to yield a low-spin quintet state of MnH. For FeH- the photodetachment to the ground state is an off-diagonal transition, attributed to loss of the antibonding electron from FeH-, to yield a low-spin quartet ground state of FeH. A diagonal transition results in an FeH state at 1945±55 cm-1; this state of FeH is assigned as the lowest-lying high-spin sextet state of FeH. An additional excited state of MnH and two other excited states of FeH are observed. Excitation energies for all the states are reported; vibrational frequencies and bond lengths for the ions and several states of the neutrals are also determined from the spectra. The electron affinity of MnH is found to be 0.869±0.010 eV; and the electron affinity of FeH is determined to be 0.934±0.011 eV. Spectroscopic constants for the various deuterides are also reported.

Methods for recovering metals from electronic waste, and related systems

Science.gov (United States)

Lister, Tedd E; Parkman, Jacob A; Diaz Aldana, Luis A; Clark, Gemma; Dufek, Eric J; Keller, Philip

2017-10-03

A method of recovering metals from electronic waste comprises providing a powder comprising electronic waste in at least a first reactor and a second reactor and providing an electrolyte comprising at least ferric ions in an electrochemical cell in fluid communication with the first reactor and the second reactor. The method further includes contacting the powders within the first reactor and the second reactor with the electrolyte to dissolve at least one base metal from each reactor into the electrolyte and reduce at least some of the ferric ions to ferrous ions. The ferrous ions are oxidized at an anode of the electrochemical cell to regenerate the ferric ions. The powder within the second reactor comprises a higher weight percent of the at least one base metal than the powder in the first reactor. Additional methods of recovering metals from electronic waste are also described, as well as an apparatus of recovering metals from electronic waste.

Electronic Structure of the fcc Transition Metals Ir, Rh, Pt, and Pd

DEFF Research Database (Denmark)

Andersen, O. Krogh

1970-01-01

We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width and position of the d band decrease in the sequence Ir, Pt, Rh, Pd; and N(EF)=13.8,23.2,18.7, and 32.7 (states/atom)/Ry,......We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width and position of the d band decrease in the sequence Ir, Pt, Rh, Pd; and N(EF)=13.8,23.2,18.7, and 32.7 (states....../atom)/Ry, respectively. Spin-orbit coupling is important for all four metals and the coupling parameter varies by 30% over the d bandwidth. Detailed comparisons with de Haas—van Alphen Fermi-surface dimensions have previously been presented and the agreement was very good. Comparison with measured electronic specific...

Forecasting of physicochemical properties of rare earth sesquioxides on the base of their electronic structure in condensed state using electronic computer

International Nuclear Information System (INIS)

Kutolin, S.A.; Kotyukov, V.I.; Komarova, S.N.; Smirnova, E.G.

1980-01-01

A functional dependence between physicochemical properties of rare earth sesquioxides and energy state of rare earth atom sublattice valent electrons in sesquioxides is found out. The results of calculation of a simplified zone strucrure of rare earth sesquioxides are presented. The energy of the band of metal sublattice valent electrons for rare earth oxides is presented by the Chebyshev coefficients and polynomials and is calculated in the atomic units of mass. The density, melting points, standard change of enthalpy entropy, free energy, specific heat, standard entropy, forbidden zone width, static permitivity with a relative error of 10-12%, and thermal value of seeming activation energy, tangent of a dielectric losses angle, puncture voltage in rare earth oxides with a relative error of 20% are calculated on the base of calculation of electronic structure of rare earth sesquioxide in a condensed state and regression equations of calculation of oxide physicochemical properties. It is shown that only the Chebyshev coefficients determining the metal sublattice electronic structure in an oxide are ''information'' ones, i e. they contribute into the quantitative description of the system

Electron spin relaxation in a transition-metal dichalcogenide quantum dot

Science.gov (United States)

Pearce, Alexander J.; Burkard, Guido

2017-06-01

We study the relaxation of a single electron spin in a circular quantum dot in a transition-metal dichalcogenide monolayer defined by electrostatic gating. Transition-metal dichalcogenides provide an interesting and promising arena for quantum dot nano-structures due to the combination of a band gap, spin-valley physics and strong spin-orbit coupling. First we will discuss which bound state solutions in different B-field regimes can be used as the basis for qubits states. We find that at low B-fields combined spin-valley Kramers qubits to be suitable, while at large magnetic fields pure spin or valley qubits can be envisioned. Then we present a discussion of the relaxation of a single electron spin mediated by electron-phonon interaction via various different relaxation channels. In the low B-field regime we consider the spin-valley Kramers qubits and include impurity mediated valley mixing which will arise in disordered quantum dots. Rashba spin-orbit admixture mechanisms allow for relaxation by in-plane phonons either via the deformation potential or by piezoelectric coupling, additionally direct spin-phonon mechanisms involving out-of-plane phonons give rise to relaxation. We find that the relaxation rates scale as \\propto B 6 for both in-plane phonons coupling via deformation potential and the piezoelectric effect, while relaxation due to the direct spin-phonon coupling scales independant to B-field to lowest order but depends strongly on device mechanical tension. We will also discuss the relaxation mechanisms for pure spin or valley qubits formed in the large B-field regime.

Electronic properties of metal-In{sub 2}O{sub 3} interfaces

Energy Technology Data Exchange (ETDEWEB)

Nazarzadehmoafi, Maryam

2017-02-22

The behavior of the electronic properties of as-cleaved melt-grown In{sub 2}O{sub 3} (111) single crystals was studied upon noble metals, In and Sn deposition using angle-resolved photoemission spectroscopy. The stoichiometry, structural quality and crystal orientation, surface morphology, and the electron concentration were examined by energy dispersive X-ray spectroscopy, Laue diffraction, scanning tunneling microscopy (STM), and Hall-effect measurement, respectively. The similarity of the measured-fundamental and surface-band gaps reveals the nearly flat behavior of the bands at the as-cleaved surface of the crystals. Ag and Au/In{sub 2}O{sub 3} interfaces show Schottky behavior, while an ohmic one was observed in Cu, In, and Sn/In{sub 2}O{sub 3} contacts. From agreement of the bulk and surface band gaps, rectifying contact formation as well as the occurrence of photovoltage effect at the pristine surface of the crystals, it can be deduced that SEAL is not an intrinsic property of the as-cleaved surface of the studied crystals. Moreover, for thick Au and Cu overlayer regime at room temperature, Shockley-like surface states were observed. Additionally, the initial stage of Cu and In growth on In{sub 2}O{sub 3} was accompanied by the formation of a two dimensional electron gas (2DEG) fading away for higher coverages which are not associated with the earlier-detected 2DEG at the surface of In{sub 2}O{sub 3} thin films. The application of the Schottky-Mott rule, using in situ-measured work functions of In{sub 2}O{sub 3} and the metals, showed a strong disagreement for all the interfaces except for Ag/In{sub 2}O{sub 3}. The experimental data also disagree with more advanced theories based on the electronegativity concept and metal-induced gap states models.

Operation of a quantum dot in the finite-state machine mode: Single-electron dynamic memory

International Nuclear Information System (INIS)

Klymenko, M. V.; Klein, M.; Levine, R. D.; Remacle, F.

2016-01-01

A single electron dynamic memory is designed based on the non-equilibrium dynamics of charge states in electrostatically defined metallic quantum dots. Using the orthodox theory for computing the transfer rates and a master equation, we model the dynamical response of devices consisting of a charge sensor coupled to either a single and or a double quantum dot subjected to a pulsed gate voltage. We show that transition rates between charge states in metallic quantum dots are characterized by an asymmetry that can be controlled by the gate voltage. This effect is more pronounced when the switching between charge states corresponds to a Markovian process involving electron transport through a chain of several quantum dots. By simulating the dynamics of electron transport we demonstrate that the quantum box operates as a finite-state machine that can be addressed by choosing suitable shapes and switching rates of the gate pulses. We further show that writing times in the ns range and retention memory times six orders of magnitude longer, in the ms range, can be achieved on the double quantum dot system using experimentally feasible parameters, thereby demonstrating that the device can operate as a dynamic single electron memory.

Operation of a quantum dot in the finite-state machine mode: Single-electron dynamic memory

Energy Technology Data Exchange (ETDEWEB)

Klymenko, M. V. [Department of Chemistry, University of Liège, B4000 Liège (Belgium); Klein, M. [The Fritz Haber Center for Molecular Dynamics and the Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Levine, R. D. [The Fritz Haber Center for Molecular Dynamics and the Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Crump Institute for Molecular Imaging and Department of Molecular and Medical Pharmacology, David Geffen School of Medicine and Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095 (United States); Remacle, F., E-mail: fremacle@ulg.ac.be [Department of Chemistry, University of Liège, B4000 Liège (Belgium); The Fritz Haber Center for Molecular Dynamics and the Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904 (Israel)

2016-07-14

A single electron dynamic memory is designed based on the non-equilibrium dynamics of charge states in electrostatically defined metallic quantum dots. Using the orthodox theory for computing the transfer rates and a master equation, we model the dynamical response of devices consisting of a charge sensor coupled to either a single and or a double quantum dot subjected to a pulsed gate voltage. We show that transition rates between charge states in metallic quantum dots are characterized by an asymmetry that can be controlled by the gate voltage. This effect is more pronounced when the switching between charge states corresponds to a Markovian process involving electron transport through a chain of several quantum dots. By simulating the dynamics of electron transport we demonstrate that the quantum box operates as a finite-state machine that can be addressed by choosing suitable shapes and switching rates of the gate pulses. We further show that writing times in the ns range and retention memory times six orders of magnitude longer, in the ms range, can be achieved on the double quantum dot system using experimentally feasible parameters, thereby demonstrating that the device can operate as a dynamic single electron memory.

Enhancing the Electronic Conductivity of Vanadium-tellurite Glasses by Tuning the Redox State

DEFF Research Database (Denmark)

Kjeldsen, Jonas; Yue, Yuanzheng

Transition metal oxides are used in a variety of electronic purposes, e.g., vanadium tellurite as cathode material in high-power demanding batteries. By tuning the redox state of vanadium, it is possible to achieve a lower internal resistance within the entire battery unit, thus a higher capacity....... In this work we vary the redox state of a given vanadium tellurite system by performing post heat-treatment in controlled atmosphere. This process is in theory not limited only to varying electronic conductivity, but also varying the glass structure, and hence, changing properties of the glasses, e.g, thermal...... and mechanical properties. Finally we give insight into the relation between the redox state and electronic conductivity....

Electronic Transport Parameter of Carbon Nanotube Metal-Semiconductor On-Tube Heterojunction

Directory of Open Access Journals (Sweden)

Sukirno

2009-03-01

Full Text Available Carbon Nanotubes research is one of the top five hot research topics in physics since 2006 because of its unique properties and functionalities, which leads to wide-range applications. One of the most interesting potential applications is in term of nanoelectronic device. It has been modeled carbon nanotubes heterojunction, which was built from two different carbon nanotubes, that one is metallic and the other one is semiconducting. There are two different carbon nanotubes metal-semiconductor heterojunction. The first one is built from CNT(10,10 as metallic carbon nanotube and CNT (17,0 as semiconductor carbon nanotube. The other one is built from CNT (5,5 as metallic carbon nanotube and CNT (8,0. All of the semiconducting carbon nanotubes are assumed to be a pyridine-like N-doped. Those two heterojunctions are different in term of their structural shape and diameter. It has been calculated their charge distribution and potential profile, which would be useful for the simulation of their electronic transport properties. The calculations are performed by using self-consistent method to solve Non-Homogeneous Poisson’s Equation with aid of Universal Density of States calculation method for Carbon Nanotubes. The calculations are done by varying the doping fraction of the semiconductor carbon nanotubes The electron tunneling transmission coefficient, for low energy region, also has been calculated by using Wentzel-Kramer-Brillouin (WKB approximation. From the calculation results, it is obtained that the charge distribution as well as the potential profile of this device is doping fraction dependent. It is also inferred that the WKB method is fail to be used to calculate whole of the electron tunneling coefficient in this system. It is expected that further calculation for electron tunneling coefficient in higher energy region as well as current-voltage characteristic of this system will become an interesting issue for this carbon nanotube based

Quantum State-Resolved Collision Dynamics of Nitric Oxide at Ionic Liquid and Molten Metal Surfaces

Science.gov (United States)

Zutz, Amelia Marie

Detailed molecular scale interactions at the gas-liquid interface are explored with quantum state-to-state resolved scattering of a jet-cooled beam of NO(2pi1/2; N = 0) from ionic liquid and molten metal surfaces. The scattered distributions are probed via laser-induced fluorescence methods, which yield rotational and spin-orbit state populations that elucidate the dynamics of energy transfer at the gas-liquid interface. These collision dynamics are explored as a function of incident collision energy, surface temperature, scattering angle, and liquid identity, all of which are found to substantially affect the degree of rotational, electronic and vibrational excitation of NO via collisions at the liquid surface. Rotational distributions observed reveal two distinct scattering pathways, (i) molecules that trap, thermalize and eventually desorb from the surface (trapping-desorption, TD), and (ii) those that undergo prompt recoil (impulsive scattering, IS) prior to complete equilibration with the liquid surface. Thermally desorbing NO molecules are found to have rotational temperatures close to, but slightly cooler than the surface temperature, indicative of rotational dependent sticking probabilities on liquid surfaces. Nitric oxide is a radical with multiple low-lying electronic states that serves as an ideal candidate for exploring nonadiabatic state-changing collision dynamics at the gas-liquid interface, which induce significant excitation from ground (2pi1/2) to excited (2pi 3/2) spin-orbit states. Molecular beam scattering of supersonically cooled NO from hot molten metals (Ga and Au, Ts = 300 - 1400 K) is also explored, which provide preliminary evidence for vibrational excitation of NO mediated by thermally populated electron-hole pairs in the hot, conducting liquid metals. The results highlight the presence of electronically nonadiabatic effects and build toward a more complete characterization of energy transfer dynamics at gas-liquid interfaces.

Metal-Insulator-Metal Single Electron Transistors with Tunnel Barriers Prepared by Atomic Layer Deposition

Directory of Open Access Journals (Sweden)

Golnaz Karbasian

2017-03-01

Full Text Available Single electron transistors are nanoscale electron devices that require thin, high-quality tunnel barriers to operate and have potential applications in sensing, metrology and beyond-CMOS computing schemes. Given that atomic layer deposition is used to form CMOS gate stacks with low trap densities and excellent thickness control, it is well-suited as a technique to form a variety of tunnel barriers. This work is a review of our recent research on atomic layer deposition and post-fabrication treatments to fabricate metallic single electron transistors with a variety of metals and dielectrics.

Electronic hybridisation implications for the damage-tolerance of thin film metallic glasses.

Science.gov (United States)

Schnabel, Volker; Jaya, B Nagamani; Köhler, Mathias; Music, Denis; Kirchlechner, Christoph; Dehm, Gerhard; Raabe, Dierk; Schneider, Jochen M

2016-11-07

A paramount challenge in materials science is to design damage-tolerant glasses. Poisson's ratio is commonly used as a criterion to gauge the brittle-ductile transition in glasses. However, our data, as well as results in the literature, are in conflict with the concept of Poisson's ratio serving as a universal parameter for fracture energy. Here, we identify the electronic structure fingerprint associated with damage tolerance in thin film metallic glasses. Our correlative theoretical and experimental data reveal that the fraction of bonds stemming from hybridised states compared to the overall bonding can be associated with damage tolerance in thin film metallic glasses.

On the effect of image states on resonant neutralization of hydrogen anions near metal surfaces

International Nuclear Information System (INIS)

Chakraborty, Himadri S.; Niederhausen, Thomas; Thumm, Uwe

2005-01-01

We directly assess the role of image state electronic structures on the ion-survival by comparing the resonant charge transfer dynamics of hydrogen anions near Pd(1 1 1), Pd(1 0 0), and Ag(1 1 1) surfaces. Our simulations show that image states that are degenerate with the metal conduction band favor the recapture of electrons by outgoing ions. In sharp contrast, localized image states that occur inside the band gap hinder the recapture process and thus enhance the ion-neutralization probability

Electronic transport properties of (fluorinated) metal phthalocyanine

KAUST Repository

Fadlallah, M M; Eckern, U; Romero, A H; Schwingenschlö gl, Udo

2015-01-01

The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

Electronic transport properties of (fluorinated) metal phthalocyanine

KAUST Repository

Fadlallah, M M

2015-12-21

The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

Recent Advancements in Liquid Metal Flexible Printed Electronics: Properties, Technologies, and Applications

Directory of Open Access Journals (Sweden)

Xuelin Wang

2016-11-01

Full Text Available This article presents an overview on typical properties, technologies, and applications of liquid metal based flexible printed electronics. The core manufacturing material—room-temperature liquid metal, currently mainly represented by gallium and its alloys with the properties of excellent resistivity, enormous bendability, low adhesion, and large surface tension, was focused on in particular. In addition, a series of recently developed printing technologies spanning from personal electronic circuit printing (direct painting or writing, mechanical system printing, mask layer based printing, high-resolution nanoimprinting, etc. to 3D room temperature liquid metal printing is comprehensively reviewed. Applications of these planar or three-dimensional printing technologies and the related liquid metal alloy inks in making flexible electronics, such as electronical components, health care sensors, and other functional devices were discussed. The significantly different adhesions of liquid metal inks on various substrates under different oxidation degrees, weakness of circuits, difficulty of fabricating high-accuracy devices, and low rate of good product—all of which are challenges faced by current liquid metal flexible printed electronics—are discussed. Prospects for liquid metal flexible printed electronics to develop ending user electronics and more extensive applications in the future are given.

Non-equilibrium thermionic electron emission for metals at high temperatures

Science.gov (United States)

Domenech-Garret, J. L.; Tierno, S. P.; Conde, L.

2015-08-01

Stationary thermionic electron emission currents from heated metals are compared against an analytical expression derived using a non-equilibrium quantum kappa energy distribution for the electrons. The latter depends on the temperature decreasing parameter κ ( T ) , which decreases with increasing temperature and can be estimated from raw experimental data and characterizes the departure of the electron energy spectrum from equilibrium Fermi-Dirac statistics. The calculations accurately predict the measured thermionic emission currents for both high and moderate temperature ranges. The Richardson-Dushman law governs electron emission for large values of kappa or equivalently, moderate metal temperatures. The high energy tail in the electron energy distribution function that develops at higher temperatures or lower kappa values increases the emission currents well over the predictions of the classical expression. This also permits the quantitative estimation of the departure of the metal electrons from the equilibrium Fermi-Dirac statistics.

Electron beam selectively seals porous metal filters

Science.gov (United States)

Snyder, J. A.; Tulisiak, G.

1968-01-01

Electron beam welding selectively seals the outer surfaces of porous metal filters and impedances used in fluid flow systems. The outer surface can be sealed by melting a thin outer layer of the porous material with an electron beam so that the melted material fills all surface pores.

Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

Directory of Open Access Journals (Sweden)

E Ghasemikhah

2012-03-01

Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

Microscopic Electron Dynamics in Metal Nanoparticles for Photovoltaic Systems

Directory of Open Access Journals (Sweden)

Katarzyna Kluczyk

2018-06-01

Full Text Available Nanoparticles—regularly patterned or randomly dispersed—are a key ingredient for emerging technologies in photonics. Of particular interest are scattering and field enhancement effects of metal nanoparticles for energy harvesting and converting systems. An often neglected aspect in the modeling of nanoparticles are light interaction effects at the ultimate nanoscale beyond classical electrodynamics. Those arise from microscopic electron dynamics in confined systems, the accelerated motion in the plasmon oscillation and the quantum nature of the free electron gas in metals, such as Coulomb repulsion and electron diffusion. We give a detailed account on free electron phenomena in metal nanoparticles and discuss analytic expressions stemming from microscopic (Random Phase Approximation—RPA and semi-classical (hydrodynamic theories. These can be incorporated into standard computational schemes to produce more reliable results on the optical properties of metal nanoparticles. We combine these solutions into a single framework and study systematically their joint impact on isolated Au, Ag, and Al nanoparticles as well as dimer structures. The spectral position of the plasmon resonance and its broadening as well as local field enhancement show an intriguing dependence on the particle size due to the relevance of additional damping channels.

Transport properties of metal-metal and metal-insulator heterostructures

Energy Technology Data Exchange (ETDEWEB)

Fadlallah Elabd, Mohamed Mostafa

2010-06-09

In this study we present results of electronic structure and transport calculations for metallic and metal-insulator interfaces, based on density functional theory and the non-equilibrium Green's function method. Starting from the electronic structure of bulk Al, Cu, Ag, and Au interfaces, we study the effects of different kinds of interface roughness on the transmission coefficient (T(E)) and the I-V characteristic. In particular, we compare prototypical interface distortions, including vacancies, metallic impurities, non-metallic impurities, interlayer, and interface alloy. We find that vacancy sites have a huge effect on transmission coefficient. The transmission coefficient of non-metallic impurity systems has the same behaviour as the transmission coefficient of vacancy system, since these systems do not contribute to the electronic states at the Fermi energy. We have also studied the transport properties of Au-MgO-Au tunnel junctions. In particular, we have investigated the influence of the thickness of the MgO interlayer, the interface termination, the interface spacing, and O vacancies. Additional interface states appear in the O-terminated configuration due to the formation of Au-O bonds. An increasing interface spacing suppresses the Au-O bonding. Enhancement of T(E) depends on the position and density of the vacancies (the number of vacancies per unit cell). (orig.)

Low-energy electron collisions with metal clusters: Electron capture and cluster fragmentation

International Nuclear Information System (INIS)

Kresin, V.V.; Scheidemann, A.; Knight, W.D.

1993-01-01

The authors have carried out the first measurement of absolute cross sections for the interaction between electrons and size-resolved free metal clusters. Integral inelastic scattering cross sections have been determined for electron-Na n cluster collisions in the energy range from 0.1 eV to 30 eV. At energies ≤1 eV, cross sections increase with decreasing impact energies, while at higher energies they remain essentially constant. The dominant processes are electron attachment in the low-energy range, and collision-induced fragmentation at higher energies. The magnitude of electron capture cross sections can be quantitatively explained by the effect of the strong polarization field induced in the cluster by the incident electron. The cross sections are very large, reaching values of hundreds of angstrom 2 ; this is due to the highly polarizable nature of metal clusters. The inelastic interaction range for fragmentation collisions is also found to considerably exceed the cluster radius, again reflecting the long-range character of electron-cluster interactions. The important role played by the polarization interaction represents a bridge between the study of collision processes and the extensive research on cluster response properties. Furthermore, insight into the mechanisms of electron scattering is important for understanding production and detection of cluster ions in mass spectrometry and related processes

Electronic properties of semiconductor surfaces and metal/semiconductor interfaces

Energy Technology Data Exchange (ETDEWEB)

Tallarida, M.

2005-05-15

This thesis reports investigations of the electronic properties of a semiconductor surface (silicon carbide), a reactive metal/semiconductor interface (manganese/silicon) and a non-reactive metal/semiconductor interface (aluminum-magnesium alloy/silicon). The (2 x 1) reconstruction of the 6H-SiC(0001) surface has been obtained by cleaving the sample along the (0001) direction. This reconstruction has not been observed up to now for this compound, and has been compared with those of similar elemental semiconductors of the fourth group of the periodic table. This comparison has been carried out by making use of photoemission spectroscopy, analyzing the core level shifts of both Si 2p and C 1s core levels in terms of charge transfer between atoms of both elements and in different chemical environments. From this comparison, a difference between the reconstruction on the Si-terminated and the C-terminated surface was established, due to the ionic nature of the Si-C bond. The growth of manganese films on Si(111) in the 1-5 ML thickness range has been studied by means of LEED, STM and photoemission spectroscopy. By the complementary use of these surface science techniques, two different phases have been observed for two thickness regimes (<1 ML and >1 ML), which exhibit a different electronic character. The two reconstructions, the (1 x 1)-phase and the ({radical}3 x {radical}3)R30 -phase, are due to silicide formation, as observed in core level spectroscopy. The growth proceeds via island formation in the monolayer regime, while the thicker films show flat layers interrupted by deep holes. On the basis of STM investigations, this growth mode has been attributed to strain due to lattice mismatch between the substrate and the silicide. Co-deposition of Al and Mg onto a Si(111) substrate at low temperature (100K) resulted in the formation of thin alloy films. By varying the relative content of both elements, the thin films exhibited different electronic properties

Soft x-ray spectroscopy for probing electronic and chemical states of battery materials

International Nuclear Information System (INIS)

Yang Wanli; Qiao Ruimin

2016-01-01

The formidable challenge of developing high-performance battery system stems from the complication of battery operations, both mechanically and electronically. In the electrodes and at the electrode–electrolyte interfaces, chemical reactions take place with evolving electron states. In addition to the extensive studies of material synthesis, electrochemical, structural, and mechanical properties, soft x-ray spectroscopy provides unique opportunities for revealing the critical electron states in batteries. This review discusses some of the recent soft x-ray spectroscopic results on battery binder, transition-metal based positive electrodes, and the solid-electrolyte-interphase. By virtue of soft x-ray’s sensitivity to electron states, the electronic property, the redox during electrochemical operations, and the chemical species of the interphases could be fingerprinted by soft x-ray spectroscopy. Understanding and innovating battery technologies need a multimodal approach, and soft x-ray spectroscopy is one of the incisive tools to probe the chemical and physical evolutions in batteries. (topical review)

Origin of Power Laws for Reactions at Metal Surfaces Mediated by Hot Electrons

DEFF Research Database (Denmark)

Olsen, Thomas; Schiøtz, Jakob

2009-01-01

A wide range of experiments have established that certain chemical reactions at metal surfaces can be driven by multiple hot-electron-mediated excitations of adsorbates. A high transient density of hot electrons is obtained by means of femtosecond laser pulses and a characteristic feature of such...... density functional theory and the delta self-consistent field method. With a simplifying assumption, the power law becomes exact and we obtain a simple physical interpretation of the exponent n, which represents the number of adsorbate vibrational states participating in the reaction....

Synthesis of one-dimensional metal-containing insulated molecular wire with versatile properties directed toward molecular electronics materials.

Science.gov (United States)

Masai, Hiroshi; Terao, Jun; Seki, Shu; Nakashima, Shigeto; Kiguchi, Manabu; Okoshi, Kento; Fujihara, Tetsuaki; Tsuji, Yasushi

2014-02-05

We report, herein, the design, synthesis, and properties of new materials directed toward molecular electronics. A transition metal-containing insulated molecular wire was synthesized through the coordination polymerization of a Ru(II) porphyrin with an insulated bridging ligand of well-defined structure. The wire displayed not only high linearity and rigidity, but also high intramolecular charge mobility. Owing to the unique properties of the coordination bond, the interconversion between the monomer and polymer states was realized under a carbon monoxide atmosphere or UV irradiation. The results demonstrated a high potential of the metal-containing insulated molecular wire for applications in molecular electronics.

Electronic self-organization in layered transition metal dichalcogenides

Energy Technology Data Exchange (ETDEWEB)

Ritschel, Tobias

2015-10-30

The interplay between different self-organized electronically ordered states and their relation to unconventional electronic properties like superconductivity constitutes one of the most exciting challenges of modern condensed matter physics. In the present thesis this issue is thoroughly investigated for the prototypical layered material 1T-TaS{sub 2} both experimentally and theoretically. At first the static charge density wave order in 1T-TaS{sub 2} is investigated as a function of pressure and temperature by means of X-ray diffraction. These data indeed reveal that the superconductivity in this material coexists with an inhomogeneous charge density wave on a macroscopic scale in real space. This result is fundamentally different from a previously proposed separation of superconducting and insulating regions in real space. Furthermore, the X-ray diffraction data uncover the important role of interlayer correlations in 1T-TaS{sub 2}. Based on the detailed insights into the charge density wave structure obtained by the X-ray diffraction experiments, density functional theory models are deduced in order to describe the electronic structure of 1T-TaS{sub 2} in the second part of this thesis. As opposed to most previous studies, these calculations take the three-dimensional character of the charge density wave into account. Indeed the electronic structure calculations uncover complex orbital textures, which are interwoven with the charge density wave order and cause dramatic differences in the electronic structure depending on the alignment of the orbitals between neighboring layers. Furthermore, it is demonstrated that these orbital-mediated effects provide a route to drive semiconductor-to-metal transitions with technologically pertinent gaps and on ultrafast timescales. These results are particularly relevant for the ongoing development of novel, miniaturized and ultrafast devices based on layered transition metal dichalcogenides. The discovery of orbital textures

The role of substrate electrons in the wetting of a metal surface

DEFF Research Database (Denmark)

Schiros, T.; Takahashi, O.; Andersson, Klas Jerker

2010-01-01

We address how the electronic and geometric structures of metal surfaces determine water-metal bonding by affecting the balance between Pauli repulsion and electrostatic attraction. We show how the rigid d-electrons and the softer s-electrons utilize different mechanisms for the redistribution...

Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO3

Science.gov (United States)

Tariq, Saad; Saad, Saher; Jamil, M. Imran; Sohail Gilani, S. M.; Mahmood Ramay, Shahid; Mahmood, Asif

2018-03-01

By using the density functional theory (DFT) the systematic study of the structural, electronic and thermodynamic properties of lanthanum ferrite (LaFeO3) has been conducted. The elastic stability criterion and structural tolerance factor reveal that LaFeO3 exists in the cubic phase and is found to be stable under the ambient conditions. In electronic properties, the optical spectrum of the compound has been found to fall in the range of 488 to 688nm which has been calculated from the electronic band gap values by using the PBE-GGA and mBJ-GGA techniques. The light between 488 to 688nm would cause the valence electrons to jump in the conduction band showing the photoconductivity. The pronounced half-metallic character has been discussed by using the projected electronic density of states. The ferromagnetic response has been observed which may be attributed to the Fe-O bonding situation. The compound exhibits ductile, indirect band gap and half-metallic traits in the bulk phase. We expect the compound to be felicitous for the novel spintronic applications.

Role of scanning electron microscope )SEM) in metal failure analysis

International Nuclear Information System (INIS)

Shaiful Rizam Shamsudin; Hafizal Yazid; Mohd Harun; Siti Selina Abd Hamid; Nadira Kamarudin; Zaiton Selamat; Mohd Shariff Sattar; Muhamad Jalil

2005-01-01

Scanning electron microscope (SEM) is a scientific instrument that uses a beam of highly energetic electrons to examine the surface and phase distribution of specimens on a micro scale through the live imaging of secondary electrons (SE) and back-scattered electrons (BSE) images. One of the main activities of SEM Laboratory at MINT is for failure analysis on metal part and components. The capability of SEM is excellent for determining the root cause of metal failures such as ductility or brittleness, stress corrosion, fatigue and other types of failures. Most of our customers that request for failure analysis are from local petrochemical plants, manufacturers of automotive components, pipeline maintenance personnel and engineers who involved in the development of metal parts and component. This paper intends to discuss some of the technical concepts in failure analysis associated with SEM. (Author)

Towards flexible solid-state supercapacitors for smart and wearable electronics.

Science.gov (United States)

Dubal, Deepak P; Chodankar, Nilesh R; Kim, Do-Heyoung; Gomez-Romero, Pedro

2018-03-21

Flexible solid-state supercapacitors (FSSCs) are frontrunners in energy storage device technology and have attracted extensive attention owing to recent significant breakthroughs in modern wearable electronics. In this study, we review the state-of-the-art advancements in FSSCs to provide new insights on mechanisms, emerging electrode materials, flexible gel electrolytes and novel cell designs. The review begins with a brief introduction on the fundamental understanding of charge storage mechanisms based on the structural properties of electrode materials. The next sections briefly summarise the latest progress in flexible electrodes (i.e., freestanding and substrate-supported, including textile, paper, metal foil/wire and polymer-based substrates) and flexible gel electrolytes (i.e., aqueous, organic, ionic liquids and redox-active gels). Subsequently, a comprehensive summary of FSSC cell designs introduces some emerging electrode materials, including MXenes, metal nitrides, metal-organic frameworks (MOFs), polyoxometalates (POMs) and black phosphorus. Some potential practical applications, such as the development of piezoelectric, photo-, shape-memory, self-healing, electrochromic and integrated sensor-supercapacitors are also discussed. The final section highlights current challenges and future perspectives on research in this thriving field.

Electron emission during multicharged ion-metal surface interactions

International Nuclear Information System (INIS)

Zeijlmans van Emmichoven, P.A.; Havener, C.C.; Hughes, I.G.; Overbury, S.H.; Robinson, M.T.; Zehner, D.M.; Meyer, F.W.

1992-01-01

The electron emission during multicharged ion-metal surface interactions will be discussed. The interactions lead to the emission of a significant number of electrons. Most of these electrons have energies below 30 eV. For incident ions with innershell vacancies the emission of Auger electrons that fill these vacancies has been found to occur mainly below the surface. We will present recently measured electron energy distributions which will be used to discuss the mechanisms that lead to the emission of Auger and of low-energy electrons

Energy level alignment and electron transport through metal/organic contacts. From interfaces to molecular electronics

Energy Technology Data Exchange (ETDEWEB)

Abad, Enrique

2013-07-01

A new calculational approach to describing metal/organic interfaces. A valuable step towards a better understanding of molecular electronics. Nominated as an outstanding contribution by the Autonomous University of Madrid. In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces. Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model.

Ion-induced electron emission from clean metals

International Nuclear Information System (INIS)

Baragiola, R.A.; Alonso, E.V.; Ferron, J.; Oliva-Florio, A.; Universidad Nacional de Cuyo, San Carlos de Bariloche

1979-01-01

We report recent experimental work on electron emission from clean polycrystalline metal surfaces under ion bombardment. We critically discuss existing theories and point out the presently unsolved problems. (orig.)

Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption

Science.gov (United States)

Dorenkamp, Yvonne; Jiang, Hongyan; Köckert, Hansjochen; Hertl, Nils; Kammler, Marvin; Janke, Svenja M.; Kandratsenka, Alexander; Wodtke, Alec M.; Bünermann, Oliver

2018-01-01

Inelastic scattering of H and D atoms from the (111) surfaces of six fcc transition metals (Au, Pt, Ag, Pd, Cu, and Ni) was investigated, and in each case, excitation of electron-hole pairs dominates the inelasticity. The results are very similar for all six metals. Differences in the average kinetic energy losses between metals can mainly be attributed to different efficiencies in the coupling to phonons due to the different masses of the metal atoms. The experimental observations can be reproduced by molecular dynamics simulations based on full-dimensional potential energy surfaces and including electronic excitations by using electronic friction in the local density friction approximation. The determining factors for the energy loss are the electron density at the surface, which is similar for all six metals, and the mass ratio between the impinging atoms and the surface atoms. Details of the electronic structure of the metal do not play a significant role. The experimentally validated simulations are used to explore sticking over a wide range of incidence conditions. We find that the sticking probability increases for H and D collisions near normal incidence—consistent with a previously reported penetration-resurfacing mechanism. The sticking probability for H or D on any of these metals may be represented as a simple function of the incidence energy, Ein, metal atom mass, M, and incidence angle, 𝜗i n. S =(S0+a ṡEi n+b ṡM ) *(1 -h (𝜗i n-c ) (1 -cos(𝜗 i n-c ) d ṡh (Ei n-e ) (Ei n-e ) ) ) , where h is the Heaviside step function and for H, S0 = 1.081, a = -0.125 eV-1, b =-8.40 ṡ1 0-4 u-1, c = 28.88°, d = 1.166 eV-1, and e = 0.442 eV; whereas for D, S0 = 1.120, a = -0.124 eV-1, b =-1.20 ṡ1 0-3 u-1, c = 28.62°, d = 1.196 eV-1, and e = 0.474 eV.

Surface effect on the electronic and the magnetic properties of rock-salt alkaline-earth metal silicides

International Nuclear Information System (INIS)

Bialek, Beata; Lee, Jaeil

2011-01-01

An all electron ab-initio method was employed to study the electronic and the magnetic properties of the (001) surface of alkaline-earth metal silicides, CaSi, SrSi, and BaSi, in the rock-salt structure. The three compounds retain their ferromagnetic metallic properties at the surface. Due to the surface effects, the magnetism of the topmost layer is changed as compared with the bulk. This is a short-range effect. In CaSi, the magnetism of the surface layer is noticeably reduced, as compared with the bulk: magnetic moments (MMs) on both Ca and Si atoms are reduced. In SrSi (001), the polarization of electrons in the surface atoms is similar to that in the bulk atoms, and the values of MMs on the component atoms in the topmost layer do not change as much as in CaSi. In BaSi (001), the magnetic properties of Si surface atoms are enhanced slightly, and the magnetism of Ba atoms is not affected considerably by the surface effect. The calculated densities of states confirm the short-range effect of the surface on the electronic properties of the metal silicides.

Electronic and thermodynamic properties of the transition between metallic and nonmetallic states in dense media

International Nuclear Information System (INIS)

Fortin, Xavier

1971-01-01

The effects of thermal excitation are introduced in the study of a simple electronic structure model for condensed media. The choice of a particle-interaction potential leads to a self-consistent calculation performed on a computer. This calculation gives a metal - nonmetal transition similar to the MOTT transition. We consider the effects of temperature and density variations upon this transition. It is possible to make use of this electronic structure to obtain the thermodynamic properties near the transition: pressure, free energy, sound velocity. The numerical results of this simple model are satisfactory. Particularly, if a dielectric constant is taken into account, the transition temperature and density are of the same order of magnitude as those observed experimentally in semiconductors. (author) [fr

First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals

International Nuclear Information System (INIS)

Bévillon, E.; Colombier, J.P.; Recoules, V.; Stoian, R.

2015-01-01

Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic properties, including one essential for energy deposition; the electronic heat capacity. Using density functional calculations performed at finite electronic temperatures, the electronic heat capacities dependent on electronic temperatures are obtained for a series of metals, including free electron like, transition and noble metals. The effect of exchange and correlation functionals and the presence of semicore electrons on electronic heat capacities are first evaluated and found to be negligible in most cases. Then, we tested the validity of the free electron approaches, varying the number of free electrons per atom. This shows that only simple metals can be correctly fitted with these approaches. For transition metals, the presence of localized d electrons produces a strong deviation toward high energies of the electronic heat capacities, implying that more energy is needed to thermally excite them, compared to free sp electrons. This is attributed to collective excitation effects strengthened by a change of the electronic screening at high temperature

Ground state of a hydrogen ion molecule immersed in an inhomogeneous electron gas

International Nuclear Information System (INIS)

Diaz-Valdes, J.; Gutierrez, F.A.; Matamala, A.R.; Denton, C.D.; Vargas, P.; Valdes, J.E.

2007-01-01

In this work we have calculated the ground state energy of the hydrogen molecule, H 2 + , immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35a.u. from the first atomic layer of the solid

Electronic properties of metal-organic and organic-organic interfaces studied by photoemission and photoabsorption spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Molodtsova, Olga

2006-07-01

In this work systematic studies of the organic semiconductor CuPc have been presented. In general the investigation can be devided in three parts. In the first one we have studied the electronic structure of clean CuPc thin film. The next two parts are devoted to organic-organic and metal-organic interface formation, where one of the interface components is CuPc thin film. The main results of this thesis are: - The electronic structure of the pristine organic semiconductor CuPc has been obtained by a combination of conventional and resonant photoemission, near-edge X-ray absorption, as well as by theoretical ab initio quantum-chemical calculations. The contributions of different atomic species as well as sites of the CuPc molecule to the electronic DOS has been established. A combined experimental and theoretical study of the unoccupied electronic density of states of CuPc was presented. - The electronic properties of the organic heterointerfaces between fullerite and pristine copper phthalocyanine were studied. Both interfaces, CuPc/C{sub 60} and C{sub 60}/CuPc, were found to be non-reactive with pronounced shifts of the vacuum level pointing to the formation of an interfacial dipole mainly at the CuPc side of the heterojunctions. The dipole values are close to the difference of the work functions of the two materials. Important interface parameters and hole-injection barriers were obtained. The sequence of deposition does not influence the electronic properties of the interfaces. - CuPc doped with potassium was studied by means of photoemission and photoabsorption spectroscopy. A detailed analysis of the core-level PE spectra allows one to propose possible lattice sites, which harbor the potassium ions. The films prepared in this thesis showed no finite electronic density of states at the Fermi level. - Two stages of the In/CuPc interface formation have been distinguished. The low-coverage stage is characterized by a strong diffusion of the In atoms into the

Delayed electron emission in strong-field driven tunnelling from a metallic nanotip in the multi-electron regime

Science.gov (United States)

Yanagisawa, Hirofumi; Schnepp, Sascha; Hafner, Christian; Hengsberger, Matthias; Kim, Dong Eon; Kling, Matthias F.; Landsman, Alexandra; Gallmann, Lukas; Osterwalder, Jürg

2016-01-01

Illuminating a nano-sized metallic tip with ultrashort laser pulses leads to the emission of electrons due to multiphoton excitations. As optical fields become stronger, tunnelling emission directly from the Fermi level becomes prevalent. This can generate coherent electron waves in vacuum leading to a variety of attosecond phenomena. Working at high emission currents where multi-electron effects are significant, we were able to characterize the transition from one regime to the other. Specifically, we found that the onset of laser-driven tunnelling emission is heralded by the appearance of a peculiar delayed emission channel. In this channel, the electrons emitted via laser-driven tunnelling emission are driven back into the metal, and some of the electrons reappear in the vacuum with some delay time after undergoing inelastic scattering and cascading processes inside the metal. Our understanding of these processes gives insights on attosecond tunnelling emission from solids and should prove useful in designing new types of pulsed electron sources. PMID:27786287

Peripherally Metalated Porphyrins with Applications in Catalysis, Molecular Electronics and Biomedicine.

Science.gov (United States)

Longevial, Jean-François; Clément, Sébastien; Wytko, Jennifer A; Ruppert, Romain; Weiss, Jean; Richeter, Sébastien

2018-04-24

Porphyrins are conjugated, stable chromophores with a central core that binds a variety of metal ions and an easily functionalized peripheral framework. By combining the catalytic, electronic or cytotoxic properties of selected transition metal complexes with the binding and electronic properties of porphyrins, enhanced characteristics of the ensemble are generated. This review article focuses on porphyrins bearing one or more peripheral transition metal complexes and discusses their potential applications in catalysis or biomedicine. Modulation of the electronic properties and intramolecular communication through coordination bond linkages in bis-porphyrin scaffolds is also presented. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electron core ionization in compressed alkali metal cesium

Science.gov (United States)

Degtyareva, V. F.

2018-01-01

Elements of groups I and II in the periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc-types, defined by electrostatic (Madelung) energy. Diverse structures were found under high pressure with decrease of the coordination number, packing fraction and symmetry. Formation of complex structures can be understood within the model of Fermi sphere-Brillouin zone interactions and supported by Hume-Rothery arguments. With the volume decrease there is a gain of band structure energy accompanied by a formation of many-faced Brillouin zone polyhedra. Under compression to less than a half of the initial volume the interatomic distances become close to or smaller than the ionic radius which should lead to the electron core ionization. At strong compression it is necessary to assume that for alkali metals the valence electron band overlaps with the upper core electrons, which increases the valence electron count under compression.

Decal electronics for printed high performance cmos electronic systems

KAUST Repository

Hussain, Muhammad Mustafa; Sevilla, Galo Torres; Cordero, Marlon Diaz; Kutbee, Arwa T.

2017-01-01

High performance complementary metal oxide semiconductor (CMOS) electronics are critical for any full-fledged electronic system. However, state-of-the-art CMOS electronics are rigid and bulky making them unusable for flexible electronic applications

First-principles investigation of the electronic states at perovskite and pyrite hetero-interfaces

KAUST Repository

Nazir, Safdar

2012-09-01

Oxide heterostructures are attracting huge interest in recent years due to the special functionalities of quasi two-dimensional quantum gases. In this thesis, the electronic states at the interface between perovskite oxides and pyrite compounds have been studied by first-principles calculations based on density functional theory. Optimization of the atomic positions are taken into account, which is considered very important at interfaces, as observed in the case of LaAlO3/SrTiO3. The creation of metallic states at the interfaces thus is explained in terms of charge transfer between the transition metal and oxygen atoms near the interface. It is observed that with typical thicknesses of at least 10-12 °A the gases still extend considerably in the third dimension, which essentially determines the magnitude of quantum mechanical effects. To overcome this problem, we propose incorporation of highly electronegative cations (such as Ag) in the oxides. A fundamental interest is also the thermodynamic stability of the interfaces due to the possibility of atomic intermixing in the interface region. Therefore, different cation intermixed configurations are taken into account for the interfaces aiming at the energetically stable state. The effect of O vacancies is also discussed for both polar and non-polar heterostructures. The interface metallicity is enhanced for the polar system with the creation of O vacancies, while the clean interface at the non-polar heterostructure exhibits an insulating state and becomes metallic in presence of O vacancy. The O vacancy formation energies are calculated and explained in terms of the increasing electronegativity and effective volume of A the side cation. Along with these, the electronic and magnetic properties of an interface between the ferromagnetic metal CoS2 and the non-magnetic semiconductor FeS2 is investigated. We find that this contact shows a metallic character. The CoS2 stays quasi half metallic at the interface, while the

The correlation between acoustic and magnetic properties in the long working metal boiler drum with the parameters of the electron microscope

Energy Technology Data Exchange (ETDEWEB)

Ababkov, Nikolai, E-mail: n.ababkov@rambler.ru; Smirnov, Alexander, E-mail: galvas.kem@gmail.com [T.F. Gorbachev Kuzbass State Technical University, Vesennjaja str 28, Kemerovo, 650000 Russian Federation (Russian Federation)

2016-01-15

The present paper presents comparative analysis of measurement results of acoustic and magnetic properties in long working metal of boiler drums and the results obtained by methods of electronic microscopy. The structure of the metal sample from the fracture zone to the base metal (metal working sample long) and the center of the base metal before welding (weld metal sample) was investigated by electron microscopy. Studies performed by spectral acoustic, magnetic noise and electron microscopic methods were conducted on the same plots and the same samples of long working and weld metal of high-pressure boiler drums. The analysis of research results showed high sensitivity of spectral-acoustic and magnetic-noise methods to definition changes of microstructure parameters. Practical application of spectral-acoustic and magnetic noise NDT method is possible for the detection of irregularities and changes in structural and phase state of the long working and weld metal of boiler drums, made of a special molybdenum steel (such as 20M). The above technique can be used to evaluate the structure and physical-mechanical properties of the long working metal of boiler drums in the energy sector.

Pseudoclassical approach to electron and ion density correlations in simple liquid metals

International Nuclear Information System (INIS)

Vericat, F.; Tosi, M.P.; Pastore, G.

1986-04-01

Electron-electron and electron-ion structural correlations in simple liquid metals are treated by using effective pair potentials to incorporate quantal effects into a pseudoclassical description of the electron fluid. An effective pair potential between simultaneous electron density fluctuations is first constructed from known properties of the degenerate jellium model, which are the plasmon sum rule, the Kimball-Niklasson relation and Yasuhara's values of the electron pair distribution function at contact. An analytic expression is thereby obtained in the Debye-Hueckel approximation for the electronic structure factor in jellium over a range of density appropriate to metals, with results which compare favourably with those of fully quantal evaluations. A simple pseudoclassical model is then set up for a liquid metal: this involves a model of charged hard spheres for the ion-ion potential and an empty core model for the electron-ion potential, the Coulombic tails being scaled as required by the relation between the long-wavelength partial structure factors and the isothermal compressibility of the metal. The model is solved analytically by a pseudoclassical linear response treatment of the electron-ion coupling and numerical results are reported for partial structure factors in liquid sodium and liquid beryllium. Contact is made for the latter system with data on the electron-electron structure factor in the crystal from inelastic X-ray scattering experiments of Eisenberger, Marra and Brown. (author)

Damage generation by electronic excitations in crystalline metals

International Nuclear Information System (INIS)

Dunlop, A.; Lesueur, D.

1992-01-01

This paper will give a rapid overview of the main experimental results concerning the effects of high electronic energy deposition in metallic targets and present a tentative model based on the Coulomb explosion mechanism. More detailed reviews have been made recently concerning both the experiments and the theoretical model. High levels of localized energy deposition in electronic excitation are easily obtained using GeV heavy ions which during their slowing-down typically transfer a few keV/A to the electronic system of the target and a few eV/A in elastic collisions with target nuclei. In insulators and organic materials, it is well-known that both slowing-down processes contribute to damage creation, whereas in metals it has been claimed for a long time that the sole nuclear collisions are involved in damage processes. Although this last assertion remains true for some metals such as Cu, Ag, W, Cu 3 Au...[2], high levels of electronic excitation can induce a partial annealing of the defects resulting from nuclear collisions in Fe, Ni, Nb, Pt..., lead to additional defect creation in Fe, Co, Zr, Ti...[2] or even to phase transformations in NiZr 2 [5], Ni 3 B [6], NiTi [7], Ti [8]... In the following, we shall only focus on the last two effects. (author). 15 refs

Modulation of Metal and Insulator States in 2D Ferromagnetic VS2 by van der Waals Interaction Engineering.

Science.gov (United States)

Guo, Yuqiao; Deng, Haitao; Sun, Xu; Li, Xiuling; Zhao, Jiyin; Wu, Junchi; Chu, Wangsheng; Zhang, Sijia; Pan, Haibin; Zheng, Xusheng; Wu, Xiaojun; Jin, Changqing; Wu, Changzheng; Xie, Yi

2017-08-01

2D transition-metal dichalcogenides (TMDCs) are currently the key to the development of nanoelectronics. However, TMDCs are predominantly nonmagnetic, greatly hindering the advancement of their spintronic applications. Here, an experimental realization of intrinsic magnetic ordering in a pristine TMDC lattice is reported, bringing a new class of ferromagnetic semiconductors among TMDCs. Through van der Waals (vdW) interaction engineering of 2D vanadium disulfide (VS 2 ), dual regulation of spin properties and bandgap brings about intrinsic ferromagnetism along with a small bandgap, unravelling the decisive role of vdW gaps in determining the electronic states in 2D VS 2 . An overall control of the electronic states of VS 2 is also demonstrated: bond-enlarging triggering a metal-to-semiconductor electronic transition and bond-compression inducing metallization in 2D VS 2 . The pristine VS 2 lattice thus provides a new platform for precise manipulation of both charge and spin degrees of freedom in 2D TMDCs availing spintronic applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Evidence for Single Metal Two Electron Oxidative Addition and Reductive Elimination at Uranium

OpenAIRE

Gardner, Benedict M; Kefalidis, Christos E; Lu, Erli; Patel, Dipti; Mcinnes, Eric; Tuna, Floriana; Wooles, Ashley; Maron, Laurent; Liddle, Stephen

2017-01-01

Reversible single-metal two-electron oxidative addition and reductive elimination are common fundamental reactions for transition metals that underpin major catalytic transformations. However, these reactions have never been observed together in the f-block because these metals exhibit irreversible one- or multi-electron oxidation or reduction reactions. Here, we report that azobenzene oxidises sterically and electronically unsaturated uranium(III) complexes to afford a uranium(V)-imido compl...

First-Principle Predictions of Electronic Properties and Half-Metallic Ferromagnetism in Vanadium-Doped Rock-Salt SrO

Science.gov (United States)

Berber, Mohamed; Doumi, Bendouma; Mokaddem, Allel; Mogulkoc, Yesim; Sayede, Adlane; Tadjer, Abdelkader

2018-01-01

We have used first-principle methods of density functional theory within the full potential linearized augmented plane wave scheme to investigate the electronic and magnetic properties of cubic rock-salt, SrO, doped with vanadium (V) impurity as Sr1- x V x O at various concentrations, x = 0.25, 0.5, and 0.75. We have found that the ferromagnetic state arrangement of Sr1- x V x O is more stable compared to the anti-ferromagnetic state configuration. The electronic structures have a half-metallic (HM) ferromagnetic (F) behavior for Sr0.75V0.25O and Sr0.5V0.5O. This feature results from the metallic and semiconducting natures of majority-spin and minority-spin bands, respectively. The HMF gap decreases with the increasing concentration of vanadium atoms due to the broadening of 3 d (V) levels in the gap, and hence the Sr0.25V0.75O becomes metallic ferromagnetic. The Sr0.75V0.25O revealed a large HM gap with spin polarization of 100%. The Sr1- x V x O compound at low concentrations seems a better candidate to explore the half-metallicity for practical spintronics applications.

Correlation of interface states/border traps and threshold voltage shift on AlGaN/GaN metal-insulator-semiconductor high-electron-mobility transistors

Energy Technology Data Exchange (ETDEWEB)

Wu, Tian-Li, E-mail: Tian-Li.Wu@imec.be; Groeseneken, Guido [imec, Kapeldreef 75, 3001 Leuven (Belgium); Department of Electrical Engineering, KU Leuven, Leuven (Belgium); Marcon, Denis; De Jaeger, Brice; Lin, H. C.; Franco, Jacopo; Stoffels, Steve; Van Hove, Marleen; Decoutere, Stefaan [imec, Kapeldreef 75, 3001 Leuven (Belgium); Bakeroot, Benoit [imec, Kapeldreef 75, 3001 Leuven (Belgium); Centre for Microsystems Technology, Ghent University, 9052 Gent (Belgium); Roelofs, Robin [ASM, Kapeldreef 75, 3001 Leuven (Belgium)

2015-08-31

In this paper, three electrical techniques (frequency dependent conductance analysis, AC transconductance (AC-g{sub m}), and positive gate bias stress) were used to evaluate three different gate dielectrics (Plasma-Enhanced Atomic Layer Deposition Si{sub 3}N{sub 4}, Rapid Thermal Chemical Vapor Deposition Si{sub 3}N{sub 4}, and Atomic Layer Deposition (ALD) Al{sub 2}O{sub 3}) for AlGaN/GaN Metal-Insulator-Semiconductor High-Electron-Mobility Transistors. From these measurements, the interface state density (D{sub it}), the amount of border traps, and the threshold voltage (V{sub TH}) shift during a positive gate bias stress can be obtained. The results show that the V{sub TH} shift during a positive gate bias stress is highly correlated to not only interface states but also border traps in the dielectric. A physical model is proposed describing that electrons can be trapped by both interface states and border traps. Therefore, in order to minimize the V{sub TH} shift during a positive gate bias stress, the gate dielectric needs to have a lower interface state density and less border traps. However, the results also show that the commonly used frequency dependent conductance analysis technique to extract D{sub it} needs to be cautiously used since the resulting value might be influenced by the border traps and, vice versa, i.e., the g{sub m} dispersion commonly attributed to border traps might be influenced by interface states.

Analysis on a electron gun for metal fusion

International Nuclear Information System (INIS)

Paes, A.C.J.; Galvao, R.M.O.; Boscolo, P.; Passaro, A.

1987-09-01

The characteristics of the electron beam of the HK-011600 Δ, electron gun for metal fusion at the 'Divisao de Materiais do Instituto de Pesquisa e Desenvolvimento do CTA (PMR/IPD/CTA)', is analyzed. In this analysis, the Pierce gun model and the SLAC computational code for electron optics are used. The electron beam R and Z profiles are obtained in the gun region and in the magnetic lenses region. The behaviour of the electron beam in the prism region is also discussed using a simple model. (author) [pt

Innovative electron-beam welding of high-melting metals

International Nuclear Information System (INIS)

Behr, W.; Reisgen, U.

2007-01-01

Since its establishment as nuclear research plant Juelich in the year 1956, the research centre Juelich (FZJ) is concerned with the material processing of special metals. Among those are, above all, the high-melting refractory metals niobium, molybdenum and tungsten. Electron beam welding has always been considered to be an innovative special welding method; in the FZJ, electron beam welding has, moreover, always been adapted to the increasing demands made by research partners and involved manufacturing and design sectors. From the manual equipment technology right up to highly modern multi-beam technique, the technically feasible for fundamental research has, this way, always been realised. (Abstract Copyright [2007], Wiley Periodicals, Inc.) [de

Femtosecond Soft X-ray Spectroscopy of Solvated Transition-Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics

Energy Technology Data Exchange (ETDEWEB)

Huse, Nils; Cho, Hana; Hong, Kiryong; Jamula, Lindsey; de Groot, Frank M. F.; Kim, Tae Kyu; McCusker, James K.; Schoenlein, Robert W.

2011-04-21

We present the first implementation of femtosecond soft X-ray spectroscopy as an ultrafast direct probe of the excited-state valence orbitals in solution-phase molecules. This method is applied to photoinduced spin crossover of [Fe(tren(py)3)]2+, where the ultrafast spinstate conversion of the metal ion, initiated by metal-to-ligand charge-transfer excitation, is directly measured using the intrinsic spin-state selectivity of the soft X-ray L-edge transitions. Our results provide important experimental data concerning the mechanism of ultrafast spin-state conversion and subsequent electronic and structural dynamics, highlighting the potential of this technique to study ultrafast phenomena in the solution phase.

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

International Nuclear Information System (INIS)

Hao Xianfeng; Wu Zhijian; Xu Yuanhui; Zhou Defeng; Liu Xiaojuan; Meng Jian

2007-01-01

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB 2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB 2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Hao Xianfeng [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Wu Zhijian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Xu Yuanhui [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Zhou Defeng [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Liu Xiaojuan [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

2007-05-16

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB{sub 2} (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB{sub 2} might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

Promotion of atomic hydrogen recombination as an alternative to electron trapping for the role of metals in the photocatalytic production of H2.

Science.gov (United States)

Joo, Ji Bong; Dillon, Robert; Lee, Ilkeun; Yin, Yadong; Bardeen, Christopher J; Zaera, Francisco

2014-06-03

The production of hydrogen from water with semiconductor photocatalysts can be promoted by adding small amounts of metals to their surfaces. The resulting enhancement in photocatalytic activity is commonly attributed to a fast transfer of the excited electrons generated by photon absorption from the semiconductor to the metal, a step that prevents deexcitation back to the ground electronic state. Here we provide experimental evidence that suggests an alternative pathway that does not involve electron transfer to the metal but requires it to act as a catalyst for the recombination of the hydrogen atoms made via the reduction of protons on the surface of the semiconductor instead.

Multiscale models of metal behaviour and structural change under the action of high-current electron irradiation

International Nuclear Information System (INIS)

Mayer, A E; Krasnikov, V S; Mayer, P N; Pogorelko, V V

2017-01-01

We present our models of the tensile fracture of metals in the solid and molten states, the melting and the plastic deformation of the solid metals. Also we discuss implementation of these models for simulation of the high current electron beam impact on metals. The models are constructed in the following way: the atomistic simulations are used at the first stage for investigation of dynamics and kinetics of structural defects in material (voids, dislocations, melting cites); equations describing evolution of such defects are constructed, verified, and their parameters are identified by means of comparison with the atomistic simulation result; finally, the defects evolution equations are incorporated into the continuum model of the substance behaviour on the macroscopic scale. The obtained continuum models with accounting of defects subsystems are tested in comparison with the experimental results known from literature. The proposed models not only allow one to describe the metal behaviour under the conditions of intensive electron irradiation, but they also allow one to determine the structural changes in the irradiated material. (paper)

Evidence for single metal two electron oxidative addition and reductive elimination at uranium.

Science.gov (United States)

Gardner, Benedict M; Kefalidis, Christos E; Lu, Erli; Patel, Dipti; McInnes, Eric J L; Tuna, Floriana; Wooles, Ashley J; Maron, Laurent; Liddle, Stephen T

2017-12-01

Reversible single-metal two-electron oxidative addition and reductive elimination are common fundamental reactions for transition metals that underpin major catalytic transformations. However, these reactions have never been observed together in the f-block because these metals exhibit irreversible one- or multi-electron oxidation or reduction reactions. Here we report that azobenzene oxidises sterically and electronically unsaturated uranium(III) complexes to afford a uranium(V)-imido complex in a reaction that satisfies all criteria of a single-metal two-electron oxidative addition. Thermolysis of this complex promotes extrusion of azobenzene, where H-/D-isotopic labelling finds no isotopomer cross-over and the non-reactivity of a nitrene-trap suggests that nitrenes are not generated and thus a reductive elimination has occurred. Though not optimally balanced in this case, this work presents evidence that classical d-block redox chemistry can be performed reversibly by f-block metals, and that uranium can thus mimic elementary transition metal reactivity, which may lead to the discovery of new f-block catalysis.

Size-dependent electronic properties of metal nanostructures

Indian Academy of Sciences (India)

First page Back Continue Last page Overview Graphics. Size-dependent electronic properties of metal nanostructures. G.U. Kulkarni. Chemistry and Physics of Materials Unit. Jawaharlal Nehru Centre for Advanced Scientific Research. Bangalore, India. kulkarni@jncasr.ac.in.

Theoretical study of electronic and dynamic properties of simple metal clusters in jellium model

International Nuclear Information System (INIS)

El-Amine Madjet, M.

1994-01-01

We have studied the electronic properties of alkali-metal clusters in various theoretical approximations and in the framework of the spherical jellium model. We have investigated the ground state properties of alkali clusters both in the LDA (local density approximation) and in HF (Hartree-Fock) theory. We have compared the LDA predictions of the ground state properties to predictions obtained within the HF theory. Such a comparison permitted us to check the validity of the local density functional theory in describing the ground state of a finite fermion system. For the study of collective dipolar excitations in clusters, we have considered an electromagnetic excitation. We have investigated the collective modes in the following approximations: random phase approximation (RPA), time-dependent local-density approximation (TDLDA) and the sum-rules approach. An assessment of the approximation for the continuum state within the RPA is made by comparing with TDLDA calculations for the static and dynamic electronic properties. The comparative study that we have done on the exchange-correlation effects on the electronic and optical properties have shown that the discrepancies with measured data are due mostly to the jellium approximation for the ionic background. (author). 69 refs., 30 figs., 18 tabs

Separating and recycling metals from mixed metallic particles of crushed electronic wastes by vacuum metallurgy.

Science.gov (United States)

Zhan, Lu; Xu, Zhenming

2009-09-15

During the treatment of electronic wastes, a crushing process is usually used to strip metals from various base plates. Several methods have been applied to separate metals from nonmetals. However, mixed metallic particles obtained from these processes are still a mixture of various metals, including some toxic heavy metals such as lead and cadmium. With emphasis on recovering copper and other precious metals, there have hitherto been no satisfactory methods to recover these toxic metals. In this paper, the criterion of separating metals from mixed metallic particles by vacuum metallurgy is built. The results show that the metals with high vapor pressure have been almost recovered completely, leading to a considerable reduction of environmental pollution. In addition, the purity of copper in mixed particles has been improved from about 80 wt % to over 98 wt %.

Secondary electron emission from metals and semi-conductor compounds

International Nuclear Information System (INIS)

Ono, Susumu; Kanaya, Koichi

1979-01-01

Attempt was made to present the sufficient solution of the secondary electron yield of metals and semiconductor compounds except insulators, applying the free electron scattering theory to the absorption of secondary electrons generated within a solid target. The paper is divided into the sections describing absorption coefficient and escape depth, quantitative characteristics of secondary yield, angular distribution of secondary electron emission, effect of incident angle to secondary yield, secondary electron yield transmitted, and lateral distribution of secondary electron emission, besides introduction and conclusion. The conclusions are as follows. Based on the exponential power law for screened atomic potential, secondary electron emission due to both primary and backscattered electrons penetrating into metallic elements and semi-conductive compounds is expressed in terms of the ionization loss in the first collision for escaping secondary electrons. The maximum yield and the corresponding primary energy can both consistently be derived as the functions of three parameters: atomic number, first ionization energy and backscattering coefficient. The yield-energy curve as a function of the incident energy and the backscattering coefficient is in good agreement with the experimental results. The energy dependence of the yield in thin films and the lateral distribution of secondary yield are derived as the functions of the backscattering coefficient and the primary energy. (Wakatsuki, Y.)

Metal-like transport in proteins: A new paradigm for biological electron transfer

Science.gov (United States)

Malvankar, Nikhil; Vargas, Madeline; Tuominen, Mark; Lovley, Derek

2012-02-01

Electron flow in biologically proteins generally occurs via tunneling or hopping and the possibility of electron delocalization has long been discounted. Here we report metal-like transport in protein nanofilaments, pili, of bacteria Geobacter sulfurreducens that challenges this long-standing belief [1]. Pili exhibit conductivities comparable to synthetic organic metallic nanostructures. The temperature, magnetic field and gate-voltage dependence of pili conductivity is akin to that of quasi-1D disordered metals, suggesting a metal-insulator transition. Magnetoresistance (MR) data provide evidence for quantum interference and weak localization at room temperature, as well as a temperature and field-induced crossover from negative to positive MR. Furthermore, pili can be doped with protons. Structural studies suggest the possibility of molecular pi stacking in pili, causing electron delocalization. Reducing the disorder increases the metallic nature of pili. These electronically functional proteins are a new class of electrically conductive biological proteins that can be used to generate future generation of inexpensive and environmentally-sustainable nanomaterials and nanolectronic devices such as transistors and supercapacitors. [1] Malvankar et al. Nature Nanotechnology, 6, 573-579 (2011)

Nanoscale electron manipulation in metals with intense THz electric fields

Science.gov (United States)

Takeda, Jun; Yoshioka, Katsumasa; Minami, Yasuo; Katayama, Ikufumi

2018-03-01

Improved control over the electromagnetic properties of metals on a nanoscale is crucial for the development of next-generation nanoelectronics and plasmonic devices. Harnessing the terahertz (THz)-electric-field-induced nonlinearity for the motion of electrons is a promising method of manipulating the local electromagnetic properties of metals, while avoiding undesirable thermal effects and electronic transitions. In this review, we demonstrate the manipulation of electron delocalization in ultrathin gold (Au) films with nanostructures, by intense THz electric-field transients. On increasing the electric-field strength of the THz pulses, the transmittance in the THz-frequency region abruptly decreases around the percolation threshold. The observed THz-electric-field-induced nonlinearity is analysed, based on the Drude-Smith model. The results suggest that ultrafast electron delocalization occurs by electron tunnelling across the narrow insulating bridge between the Au nanostructures, without material breakdown. In order to quantitatively discuss the tunnelling process, we perform scanning tunnelling microscopy with carrier-envelope phase (CEP)-controlled single-cycle THz electric fields. By applying CEP-controlled THz electric fields to the 1 nm nanogap between a metal nanotip and graphite sample, many electrons could be coherently driven through the quantum tunnelling process, either from the nanotip to the sample or vice versa. The presented concept, namely, electron tunnelling mediated by CEP-controlled single-cycle THz electric fields, can facilitate the development of nanoscale electron manipulation, applicable to next-generation ultrafast nanoelectronics and plasmonic devices.

State-Resolved Metal Nanoparticle Dynamics Viewed through the Combined Lenses of Ultrafast and Magneto-optical Spectroscopies.

Science.gov (United States)

Zhao, Tian; Herbert, Patrick J; Zheng, Hongjun; Knappenberger, Kenneth L

2018-05-08

Electronic carrier dynamics play pivotal roles in the functional properties of nanomaterials. For colloidal metals, the mechanisms and influences of these dynamics are structure dependent. The coherent carrier dynamics of collective plasmon modes for nanoparticles (approximately 2 nm and larger) determine optical amplification factors that are important to applied spectroscopy techniques. In the nanocluster domain (sub-2 nm), carrier coupling to vibrational modes affects photoluminescence yields. The performance of photocatalytic materials featuring both nanoparticles and nanoclusters also depends on the relaxation dynamics of nonequilibrium charge carriers. The challenges for developing comprehensive descriptions of carrier dynamics spanning both domains are multifold. Plasmon coherences are short-lived, persisting for only tens of femtoseconds. Nanoclusters exhibit discrete carrier dynamics that can persist for microseconds in some cases. On this time scale, many state-dependent processes, including vibrational relaxation, charge transfer, and spin conversion, affect carrier dynamics in ways that are nonscalable but, rather, structure specific. Hence, state-resolved spectroscopy methods are needed for understanding carrier dynamics in the nanocluster domain. Based on these considerations, a detailed understanding of structure-dependent carrier dynamics across length scales requires an appropriate combination of spectroscopic methods. Plasmon mode-specific dynamics can be obtained through ultrafast correlated light and electron microscopy (UCLEM), which pairs interferometric nonlinear optical (INLO) with electron imaging methods. INLO yields nanostructure spectral resonance responses, which capture the system's homogeneous line width and coherence dynamics. State-resolved nanocluster dynamics can be obtained by pairing ultrafast with magnetic-optical spectroscopy methods. In particular, variable-temperature variable-field (VTVH) spectroscopies allow quantification

Electron beam welding of the dissimilar Zr-based bulk metallic glass and Ti metal

Energy Technology Data Exchange (ETDEWEB)

Kim, Jonghyun [Department of Material Science, Kumamoto University, Kumamoto 860-8555 (Japan)], E-mail: joindoc@kumamoto-u.ac.jp; Kawamura, Y. [Department of Material Science, Kumamoto University, Kumamoto 860-8555 (Japan)

2007-04-15

We successfully welded 3 mm thick Zr{sub 41}Be{sub 23}Ti{sub 14}Cu{sub 12}Ni{sub 10} bulk metallic glass plate to Ti metal by electron beam welding with a beam irradiated 0.4 mm on the BMG side of the interface. There was no crystallization or defects in the weld because changes in the chemical composition of the weld metal were prevented. Bending showed that the welded sample had a higher strength than the Ti base metal. The interface had a 10 {mu}m thick interdiffusion layer of Zr and Ti.

A parity-breaking electronic nematic phase transition in the spin-orbit coupled correlated metal Cd2Re2O7

Science.gov (United States)

Harter, J. W.; Zhao, Z. Y.; Yan, J.-Q.; Mandrus, D. G.; Hsieh, D.

Strong interactions between electrons are known to drive metallic systems toward a variety of well-known symmetry-broken phases, including superconducting, electronic liquid crystalline, and charge- and spin-density wave ordered states. In contrast, the electronic instabilities of correlated metals with strong spin-orbit coupling have only recently begun to be explored. We uncover a novel multipolar nematic phase of matter in the metallic pyrochlore Cd2Re2O7 using spatially-resolved second-harmonic optical anisotropy measurements. Like previously discovered electronic liquid crystalline phases, this multipolar nematic phase spontaneously breaks rotational symmetry while preserving translational invariance. However, it has the distinguishing property of being odd under spatial inversion, which is allowed only in the presence of spin-orbit coupling. By examining the critical behavior of the multipolar nematic order parameter, we show that it drives the thermal phase transition near 200 K in Cd2Re2O7 and induces a parity-breaking lattice distortion as a secondary order parameter.

Optically induced bistable states in metal/tunnel-oxide/semiconductor /MTOS/ junctions

Science.gov (United States)

Lai, S. K.; Dressendorfer, P. V.; Ma, T. P.; Barker, R. C.

1981-01-01

A new switching phenomenon in metal-oxide semiconductor tunnel junction has been discovered. With a sufficiently large negative bias applied to the electrode, incident visible light of intensity greater than about 1 microW/sq cm causes the reverse-biased junction to switch from a low-current to a high-current state. It is believed that hot-electron-induced impact ionization provides the positive feedback necessary for switching, and causes the junction to remain in its high-current state after the optical excitation is removed. The junction may be switched back to the low-current state electrically. The basic junction characteristics have been measured, and a simple model for the switching phenomenon has been developed.

Metal-Halide Perovskite Transistors for Printed Electronics: Challenges and Opportunities

KAUST Repository

Lin, Yen-Hung

2017-10-12

Following the unprecedented rise in photovoltaic power conversion efficiencies during the past five years, metal-halide perovskites (MHPs) have emerged as a new and highly promising class of solar-energy materials. Their extraordinary electrical and optical properties combined with the abundance of the raw materials, the simplicity of synthetic routes, and processing versatility make MHPs ideal for cost-efficient, large-volume manufacturing of a plethora of optoelectronic devices that span far beyond photovoltaics. Herein looks beyond current applications in the field of energy, to the area of large-area electronics using MHPs as the semiconductor material. A comprehensive overview of the relevant fundamental material properties of MHPs, including crystal structure, electronic states, and charge transport, is provided first. Thereafter, recent demonstrations of MHP-based thin-film transistors and their application in logic circuits, as well as bi-functional devices such as light-sensing and light-emitting transistors, are discussed. Finally, the challenges and opportunities in the area of MHPs-based electronics, with particular emphasis on manufacturing, stability, and health and environmental concerns, are highlighted.

Superatom spectroscopy and the electronic state correlation between elements and isoelectronic molecular counterparts.

Science.gov (United States)

Peppernick, Samuel J; Gunaratne, K D Dasitha; Castleman, A W

2010-01-19

Detailed in the present investigation are results pertaining to the photoelectron spectroscopy of negatively charged atomic ions and their isoelectronic molecular counterparts. Experiments utilizing the photoelectron imaging technique are performed on the negative ions of the group 10 noble metal block (i.e. Ni-, Pd-, and Pt-) of the periodic table at a photon energy of 2.33 eV (532 nm). The accessible electronic transitions, term energies, and orbital angular momentum components of the bound electronic states in the atom are then compared with photoelectron images collected for isoelectronic early transition metal heterogeneous diatomic molecules, M-X- (M = Ti,Zr,W; X = O or C). A superposition principle connecting the spectroscopy between the atomic and molecular species is observed, wherein the electronic structure of the diatomic is observed to mimic that present in the isoelectronic atom. The molecular ions studied in this work, TiO-, ZrO-, and WC- can then be interpreted as possessing superatomic electronic structures reminiscent of the isoelectronic elements appearing on the periodic table, thereby quantifying the superatom concept.

Interaction of electrons with light metal hydrides in the transmission electron microscope.

Science.gov (United States)

Wang, Yongming; Wakasugi, Takenobu; Isobe, Shigehito; Hashimoto, Naoyuki; Ohnuki, Somei

2014-12-01

Transmission electron microscope (TEM) observation of light metal hydrides is complicated by the instability of these materials under electron irradiation. In this study, the electron kinetic energy dependences of the interactions of incident electrons with lithium, sodium and magnesium hydrides, as well as the constituting element effect on the interactions, were theoretically discussed, and electron irradiation damage to these hydrides was examined using in situ TEM. The results indicate that high incident electron kinetic energy helps alleviate the irradiation damage resulting from inelastic or elastic scattering of the incident electrons in the TEM. Therefore, observations and characterizations of these materials would benefit from increased, instead decreased, TEM operating voltage. © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Ground-state properties of rare-earth metals: an evaluation of density-functional theory

International Nuclear Information System (INIS)

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-01-01

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called ‘standard model’ of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin–orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra. (paper)

Pervasive liquid metal based direct writing electronics with roller-ball pen

Directory of Open Access Journals (Sweden)

Yi Zheng

2013-11-01

Full Text Available A roller-ball pen enabled direct writing electronics via room temperature liquid metal ink was proposed. With the rolling to print mechanism, the metallic inks were smoothly written on flexible polymer substrate to form conductive tracks and electronic devices. The contact angle analyzer and scanning electron microscope were implemented to disclose several unique inner properties of the obtained electronics. An ever high writing resolution with line width and thickness as 200 μm and 80 μm, respectively was realized. Further, with the administration of external writing pressure, GaIn24.5 droplets embody increasing wettability on polymer which demonstrates the pervasive adaptability of the roller-ball pen electronics.

Study of the nanostructure of Gum Metal using energy-filtered transmission electron microscopy

International Nuclear Information System (INIS)

Yano, T.; Murakami, Y.; Shindo, D.; Kuramoto, S.

2009-01-01

The nanostructure of Gum Metal, which has many anomalous mechanical properties, was investigated using transmission electron microscopy with energy filtering. A precise analysis of the weak diffuse electron scattering that was observed in the electron diffraction patterns of the Gum Metal specimen revealed that Gum Metal contains a substantial amount of the nanometer-sized ω phase. The morphology of the ω phase appeared to have a correlation with the faulting in the {2 1 1} planes, which are one of the characteristic lattice imperfections of the Gum Metal specimen. It is likely that the nanometer-sized ω phase may be a type of obstacle related to the restriction of the dislocation movement, which has been a significant problem in research on Gum Metal

Electronic and magnetic properties of SnS2 monolayer doped with 4d transition metals

Science.gov (United States)

Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing-Yan; Chen, Qiao; Wang, Ling-Ling

2017-09-01

We investigate the electronic structures and magnetic properties of SnS2 monolayers substitutionally doped with 4-d transition-metal through systematic first principles calculations. The doped complexes exhibit interesting electronic and magnetic behaviors, depending on the interplay between crystal field splitting, Hund's rule, and 4d levels. The system doped with Y is nonmagnetic metal. Both the Zr- and Pd-doped systems remain nonmagnetic semiconductors. Doping results in half-metallic states for Nb-, Ru-, Rh-, Ag, and Cd doped cases, and magnetic semiconductors for systems with Mo and Tc dopants. In particular, the Nb- and Mo-doped systems display long-ranged ferromagnetic ordering with Curie temperature above room temperature, which are primarily attributable to the double-exchange mechanism, and the p-d/p-p hybridizations, respectively. Moreover, The Mo-doped system has excellent energetic stability and flexible mechanical stability, and also possesses remarkable dynamic and thermal (500 K) stability. Our studies demonstrate that Nb- and Mo-doped SnS2 monolayers are promising candidates for preparing 2D diluted magnetic semiconductors, and hence will be a helpful clue for experimentalists.

Direct Observation of Cr3+ 3d States in Ruby: Toward Experimental Mechanistic Evidence of Metal Chemistry.

Science.gov (United States)

Hunault, Myrtille O J Y; Harada, Yoshihisa; Miyawaki, Jun; Wang, Jian; Meijerink, Andries; de Groot, Frank M F; van Schooneveld, Matti M

2018-04-26

The role of transition metals in chemical reactions is often derived from probing the metal 3d states. However, the relation between metal site geometry and 3d electronic states, arising from multielectronic effects, makes the spectral data interpretation and modeling of these optical excited states a challenge. Here we show, using the well-known case of red ruby, that unique insights into the density of transition metal 3d excited states can be gained with 2p3d resonant inelastic X-ray scattering (RIXS). We compare the experimental determination of the 3d excited states of Cr 3+ impurities in Al 2 O 3 with 190 meV resolution 2p3d RIXS to optical absorption spectroscopy and to simulations. Using the crystal field multiplet theory, we calculate jointly for the first time the Cr 3+ multielectronic states, RIXS, and optical spectra based on a unique set of parameters. We demonstrate that (i) anisotropic 3d multielectronic interactions causes different scaling of Slater integrals, and (ii) a previously not observed doublet excited state exists around 3.35 eV. These results allow to discuss the influence of interferences in the RIXS intermediate state, of core-hole lifetime broadenings, and of selection rules on the RIXS intensities. Finally, our results demonstrate that using an intermediate excitation energy between L 3 and L 2 edges allows measurement of the density of 3d excited states as a fingerprint of the metal local structure. This opens up a new direction to pump-before-destroy investigations of transition metal complex structures and reaction mechanisms.

Mechanical and electronic properties of Janus monolayer transition metal dichalcogenides

Science.gov (United States)

Shi, Wenwu; Wang, Zhiguo

2018-05-01

The mechanical and electronic properties of Janus monolayer transition metal dichalcogenides MXY (M  =  Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; X/Y  =  S, Se, Te) were investigated using density functional theory. Results show that breaking the out-of-plane structural symmetry can be used to tune the electronic and mechanical behavior of monolayer transition metal dichalcogenides. The band gaps of monolayer WXY and MoXY are in the ranges of 0.16–1.91 and 0.94–1.69 eV, respectively. A semiconductor to metallic phase transition occurred in Janus monolayer MXY (M  =  Ti, Zr and Hf). The monolayers MXY (M  =  V, Nb, Ta and Cr) show metallic characteristics, which show no dependence on the structural symmetry breaking. The mechanical properties of MXY depended on the composition. Monolayer MXY (M  =  Mo, Ti, Zr, Hf and W) showed brittle characteristic, whereas monolayer CrXY and VXY are with ductile characteristic. The in-plane stiffness of pristine and Janus monolayer MXY are in the range between 22 and 158 N m‑1. The tunable electronic and mechanical properties of these 2D materials would advance the development of ultra-sensitive detectors, nanogenerators, low-power electronics, and energy harvesting and electromechanical systems.

A unique metal-semiconductor interface and resultant electron transfer phenomenon

OpenAIRE

Taft, S. L.

2012-01-01

An unusual electron transfer phenomenon has been identified from an n-type semiconductor to Schottky metal particles, the result of a unique metal semiconductor interface that results when the metal particles are grown from the semiconductor substrate. The unique interface acts as a one-way (rectifying) open gateway and was first identified in reduced rutile polycrystalline titanium dioxide (an n-type semiconductor) to Group VIII (noble) metal particles. The interface significantly affects th...

Evaporation equipment with electron beam heating for the evaporation of metals and other conducting materials

International Nuclear Information System (INIS)

Mueller, P.

1977-01-01

Equipment for the evaporation of metals and other conducting materials by electron beam heating is to be improved by surrou nding the evaporation equipment with a grid, which has a negative voltage compared to the cathode. This achieves the state where the cathode is hit and damaged less by the ions formed, so that its life period is prolonged. (UWI) [de

The electronic structure of core states under extreme compressions

International Nuclear Information System (INIS)

Straub, G.K.

1992-01-01

At normal density and for modest compressions, the electronic structure of a metal can be accurately described by treating the conduction electrons and their interactions with the usual methods of band theory. The core electrons remain essentially the same as for an isolated free atom and do not participate in the bonding forces responsible for creating a condensed phase. As the density increases, the core electrons begin to ''see'' one another as the overlap of the tails of wave functions can no longer be neglected. The electronic structure of the core electrons is responsible for an effective repulsive interaction that eventually becomes free-electron-like at very high compressions. The electronic structure of the interacting core electrons may be treated in a simple manner using the Atomic Surface Method (ASM). The ASM is a first-principles treatment of the electronic structure involving a rigorous integration of the Schroedinger equation within the atomic-sphere approximation. Solid phase wave functions are constructed from isolated atom wave functions and the band width W l and the center of gravity of the band C l are obtained from simple formulas. The ASM can also utilize analytic forms of the atomic wave functions and thus provide direct functional dependence of various aspects of the electronic structure. Of particular use in understanding the behavior of the core electrons, the ASM provides the ability to analytically determine the density dependence of the band widths and positions. The process whereby core states interact with one another is best viewed as the formation of narrow electron bands formed from atomic states. As the core-core overlap increases, the bands increase in width and mean energy. In Sec.3 this picture is further developed and from the ASM one obtains the analytic dependence on density of the relative motion of the different bands. Also in Sec. 3 is a discussion of the transition to free electron bands

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

Science.gov (United States)

Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

2017-06-14

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

Bulk-surface relationship of an electronic structure for high-throughput screening of metal oxide catalysts

International Nuclear Information System (INIS)

Kweun, Joshua Minwoo; Li, Chenzhe; Zheng, Yongping; Cho, Maenghyo; Kim, Yoon Young; Cho, Kyeongjae

2016-01-01

Graphical abstract: - Highlights: • Bulk-surface relationship was predicted by the ligand field nature of metal oxides. • Antibonding and bonding d-bands occupancy clarified the bulk-surface relationship. • Different surface relaxations were explained by the bulk electronic structures. • Transition from the bulk to the surface state was simulated by oxygen adsorption. - Abstract: Designing metal-oxides consisting of earth-abundant elements has been a crucial issue to replace precious metal catalysts. To achieve efficient screening of metal-oxide catalysts via bulk descriptors rather than surface descriptors, we investigated the relationship between the electronic structure of bulk and that of the surface for lanthanum-based perovskite oxides, LaMO_3 (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu). Through density functional theory calculations, we examined the d-band occupancy of the bulk and surface transition-metal atoms (n_B_u_l_k and n_S_u_r_f) and the adsorption energy of an oxygen atom (E_a_d_s) on (001), (110), and (111) surfaces. For the (001) surface, we observed strong correlation between the n_B_u_l_k and n_S_u_r_f with an R-squared value over 94%, and the result was interpreted in terms of ligand field splitting and antibonding/bonding level splitting. Moreover, the E_a_d_s on the surfaces was highly correlated with the n_B_u_l_k with an R-squared value of more than 94%, and different surface relaxations could be explained by the bulk electronic structure (e.g., LaMnO_3 vs. LaTiO_3). These results suggest that a bulk-derived descriptor such as n_B_u_l_k can be used to screen metal-oxide catalysts.

Electronic excitations in metallic systems: from defect annihilation to track formation

International Nuclear Information System (INIS)

Dunlop, A.; Lesueur, D.

1991-01-01

This paper presents an overview of the effects of high electronic energy deposition in metallic targets irradiated with GeV heavy ions. The main result of these investigations is that high electronic excitations lead to various and sometimes conflicting effects according to the nature of the target: - partial annealing of the defects induced by elastic collisions, - creation of additional disorder, - phase transformation (tracks formation and amorphization), - anisotropic growth. These different effects of high electronic energy deposition in metallic targets are probably manifestations at various degrees of the same basic energy transfer process between the excited electrons and the target atoms. Up to now no theoretical model explains these effects. 24 refs

Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

International Nuclear Information System (INIS)

Kutolin, S.A.; Kotyukov, V.I.

1979-01-01

An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

Correlated electron pseudopotentials for 3d-transition metals

International Nuclear Information System (INIS)

Trail, J. R.; Needs, R. J.

2015-01-01

A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature

Electron transfer reactions

CERN Document Server

Cannon, R D

2013-01-01

Electron Transfer Reactions deals with the mechanisms of electron transfer reactions between metal ions in solution, as well as the electron exchange between atoms or molecules in either the gaseous or solid state. The book is divided into three parts. Part 1 covers the electron transfer between atoms and molecules in the gas state. Part 2 tackles the reaction paths of oxidation states and binuclear intermediates, as well as the mechanisms of electron transfer. Part 3 discusses the theories and models of the electron transfer process; theories and experiments involving bridged electron transfe

Dynamic tunneling force microscopy for characterizing electronic trap states in non-conductive surfaces

Energy Technology Data Exchange (ETDEWEB)

Wang, R.; Williams, C. C., E-mail: clayton@physics.utah.edu [Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112 (United States)

2015-09-15

Dynamic tunneling force microscopy (DTFM) is a scanning probe technique for real space mapping and characterization of individual electronic trap states in non-conductive films with atomic scale spatial resolution. The method is based upon the quantum mechanical tunneling of a single electron back and forth between a metallic atomic force microscopy tip and individual trap states in completely non-conducting surface. This single electron shuttling is measured by detecting the electrostatic force induced on the probe tip at the shuttling frequency. In this paper, the physical basis for the DTFM method is unfolded through a physical model and a derivation of the dynamic tunneling signal as a function of several experimental parameters is shown. Experimental data are compared with the theoretical simulations, showing quantitative consistency and verifying the physical model used. The experimental system is described and representative imaging results are shown.

Photoreactivity of ZnO nanoparticles in visible light: Effect of surface states on electron transfer reaction

International Nuclear Information System (INIS)

Baruah, Sunandan; Dutta, Joydeep; Sinha, Sudarson Sekhar; Ghosh, Barnali; Pal, Samir Kumar; Raychaudhuri, A. K.

2009-01-01

Wide band gap metal oxide semiconductors such as zinc oxide (ZnO) show visible band photolysis that has been employed, among others, to degrade harmful organic contaminants into harmless mineral acids. Metal oxides show enhanced photocatalytic activity with the increase in electronic defects in the crystallites. By introducing defects into the crystal lattice of ZnO nanoparticles, we observe a redshift in the optical absorption shifting from the ultraviolet region to the visible region (400-700 nm), which is due to the creation of intermediate defect states that inhibit the electron hole recombination process. The defects were introduced by fast nucleation and growth of the nanoparticles by rapid heating using microwave irradiation and subsequent quenching during the precipitation reaction. To elucidate the nature of the photodegradation process, picosecond resolved time correlated single photon count (TCSPC) spectroscopy was carried out to record the electronic transitions resulting from the de-excitation of the electrons to their stable states. Photodegradation and TCSPC studies showed that defect engineered ZnO nanoparticles obtained through fast crystallization during growth lead to a faster initial degradation rate of methylene blue as compared to the conventionally synthesized nanoparticles

Accelerated electron exchange between U4+ and UO22+ by foreign metal ions

International Nuclear Information System (INIS)

Obanawa, Heiichiro; Onitsuka, Hatsuki; Takeda, Kunihiko

1990-01-01

The rate constant of U 4+ -UO 2 2+ electron exchange (k et ) was increased by more than 100 times in the presence of various metal ions. The larger rate constant was observed for the smaller difference of the standard reduction potential strength between metal ion and UO 2 2+ ion (Δμ θ e ). Detailed investigation of the electron exchange reaction in the presence of Mo 5+ suggested that the mechanism of the electron transfer reaction catalyzed by metal ions is the outer-sphere type independent of U-Clcomplex ions. (author)

Electron spectroscopy of nanodiamond surface states

Energy Technology Data Exchange (ETDEWEB)

Belobrov, P.I.; Bursill, L.A.; Maslakov, K.I.; Dementjev, A.P

2003-06-15

Electronic states of nanodiamond (ND) were investigated by PEELS, XPS and CKVV Auger spectra. Parallel electron energy loss spectra (PEELS) show that the electrons inside of ND particles are sp{sup 3} hybridized but there is a surface layer containing distinct hybridized states. The CKVV Auger spectra imply that the HOMO of the ND surface has a shift of 2.5 eV from natural diamond levels of {sigma}{sub p} up to the Fermi level. Hydrogen (H) treatment of natural diamond surface produces a chemical state indistinguishable from that of ND surfaces using CKVV. The ND electronic structure forms {sigma}{sub s}{sup 1}{sigma}{sub p}{sup 2}{pi}{sup 1} surface states without overlapping of {pi}-levels. Surface electronic states, including surface plasmons, as well as phonon-related electronic states of the ND surface are also interesting and may also be important for field emission mechanisms from the nanostructured diamond surface.

Electron microscopy and plastic deformation of HCP metals and alloys

International Nuclear Information System (INIS)

Poirier, J.-P.; Le Hazif, Roger

1976-01-01

The recent literature on the slip systems of the h.c.p. metals is reviewed and the contribution of transmission electron microscopy assessed. It is now clear that the stress-strain curves and the dislocation configurations in the slip plane are very similar, whether the principal slip system is basal or prismatic. The important problem of the relative ease of slip systems is linked to the ease of splitting of dislocations in the slip planes and to the electronic band structure of the metal [fr

Induced Rashba splitting of electronic states in monolayers of Au, Cu on a W(110) substrate

International Nuclear Information System (INIS)

Shikin, A M; Rybkina, A A; Rybkin, A G; Marchenko, D; Korshunov, A S; Kudasov, Yu B; Frolova, N V; Sánchez-Barriga, J; Varykhalov, A; Rader, O

2013-01-01

The paper sums up a theoretical and experimental investigation of the influence of the spin–orbit coupling in W(110) on the spin structure of electronic states in deposited Au and Cu monolayers. Angle-resolved photoemission spectroscopy reveals that in the case of monolayers of Au and Cu spin–orbit split bands are formed in a surface-projected gap of W(110). Spin resolution shows that these states are spin polarized and that, therefore, the spin–orbit splitting is of Rashba type. The states evolve from hybridization of W 5d, 6p-derived states with the s, p states of the deposited metal. Interaction with Au and Cu shifts the original W 5d-derived states from the edges toward the center of the surface-projected gap. The size of the spin–orbit splitting of the formed states does not correlate with the atomic number of the deposited metal and is even higher for Cu than for Au. These states can be described as W-derived surface resonances modified by hybridization with the p, d states of the adsorbed metal. Our electronic structure calculations performed in the framework of the density functional theory correlate well with the experiment and demonstrate the crucial role of the W top layer for the spin–orbit splitting. It is shown that the contributions of the spin–orbit interaction from W and Au act in opposite directions which leads to a decrease of the resulting spin–orbit splitting in the Au monolayer on W(110). For the Cu monolayer with lower spin–orbit interaction the resulting spin splitting is higher and mainly determined by the W. (paper)

Secondary-electron cascade in attosecond photoelectron spectroscopy from metals

DEFF Research Database (Denmark)

Baggesen, Jan Conrad; Madsen, Lars Bojer

2009-01-01

an analytical model based on an approximate solution to Boltzmann's transport equation to account for the amount and energy distribution of these secondary electrons. Our theory is in good agreement with the electron spectrum found in a recent attosecond streaking experiment. To suppress the background and gain......Attosecond spectroscopy is currently restricted to photon energies around 100 eV. We show that under these conditions, electron-electron scatterings, as the photoelectrons leave the metal, give rise to a tail of secondary electrons with lower energies and hence a significant background. We develop...

Scattering of polarized low-energy electrons by ferromagnetic metals

International Nuclear Information System (INIS)

Helman, J.S.

1981-01-01

A source of spin polarized electrons with remarkable characteristics based on negative electron affinity (NEA) GaAs has recently been developed. It constitutes a unique tool to investigate spin dependent interactions in electron scattering processes. The characteristics and working principles of the source are briefly described. Some theoretical aspects of the scattering of polarized low-energy electrons by ferromagnetic metals are discussed. Finally, the results of the first polarized low-energy electron diffraction experiment using the NEA GaAs source are reviewed; they give information about the surface magnetization of ferromagnetic Ni (110). (Author) [pt

Multiple electron generation in a sea of electronic states

Science.gov (United States)

Witzel, Wayne; Shabaev, Andrew; Efros, Alexander; Hellberg, Carl; Verne, Jacobs

2009-03-01

In traditional bulk semiconductor photovoltaics (PVs), each photon may excite a single electron-hole, wasting excess energy beyond the band-gap as heat. In nanocrystals, multiple excitons can be generated from a single photon, enhancing the PV current. Multiple electron generation (MEG) may result from Coulombic interactions of the confined electrons. Previous investigations have been based on incomplete or over-simplified electronic-state representations. We present results of quantum simulations that include hundreds of thousands of configuration states and show how the complex dynamics, even in a closed electronic system, yields a saturated MEG effect on a femtosecond timescale. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Investigation of metal coatings for the free electron laser

International Nuclear Information System (INIS)

Scott, M.L.; Arendt, P.N.; Springer, R.W.; Cordi, R.C.; McCreary, W.J.

1985-01-01

We are investigating the deposition and characteristics of metal coatings for use in environments such as the Free Electron Laser where the radiation resistance of metal coatings could prove to be of great benefit. We have concentrated our initial efforts on silver laminate coatings due to the high reflectance of silver at 1 micron wavelength. Our initial laminate coatings have utilized thin layers of titanium oxide to break up the columnar structure of the silver during electron-beam deposition on fused silica substrates. Our initial results on equal coating thickness samples indicate an improvement in damage threshold that ranges from 1.07 to 1.71 at 351 nm

Electronic structure and quantum transport properties of metallic and semiconducting nanowires

Science.gov (United States)

Simbeck, Adam J.

in opposition to the situation in the bulk where the conductivity of aluminum is well known to be the lowest amongst these four metals. The better performance of aluminum is attributed to its higher density of states near the Fermi energy, which is the determining factor in the ballistic limit. The results from the finite systems are corroborated by the study of the electronic structure of truly one-dimensional atomic wires where it is confirmed that aluminum is more conductive than copper, gold, or silver. The one-dimensional results are attributed to the higher number of eigenchannels available in aluminum wires, which is the determining factor in the periodic structure. For the semiconducting wires, ultra-thin and fully hydrogen-passivated silicon and germanium systems oriented along the [110] direction are considered in an attempt to understand the role of the substrate in modulating the band structure of the wire. The electronic structures of free-standing and graphene supported SiH2 and GeH2 atomic wires are investigated using a combination of first-principles density functional theory and many-body perturbation theory. The band gaps predicted from density functional theory are essentially unaffected by the presence of the graphene substrate, whereas the quasiparticle gaps computed under the GW approximation are substantially reduced. The quasiparticle band gaps of the SiH2 and GeH2 wires decrease by ˜1.1 eV when supported by graphene. This decrease is attributed to a substrate-induced polarization effect which is more effective at screening the Coulomb interaction. These results extend the substrate-induced quasiparticle band gap renormalization to semiconducting wires composed of silicon and germanium, and shows that besides size and orientation, the substrate can also be used to engineer the band gap of semiconducting wires. Finally, for both metallic and semiconducting nanowires, the role of oxygen edge functionalization in armchair graphene nanoribbons is

Semi-metallic polymers

DEFF Research Database (Denmark)

Bubnova, Olga; Khan, Zia Ullah; Wang, Hui

2014-01-01

Polymers are lightweight, flexible, solution-processable materials that are promising for low-cost printed electronics as well as for mass-produced and large-area applications. Previous studies demonstrated that they can possess insulating, semiconducting or metallic properties; here we report...... that polymers can also be semi-metallic. Semi-metals, exemplified by bismuth, graphite and telluride alloys, have no energy bandgap and a very low density of states at the Fermi level. Furthermore, they typically have a higher Seebeck coefficient and lower thermal conductivities compared with metals, thus being...... a Fermi glass to a semi-metal. The high Seebeck value, the metallic conductivity at room temperature and the absence of unpaired electron spins makes polymer semi-metals attractive for thermoelectrics and spintronics....

a Study on SODIUM(110) and Other Nearly Free Electron Metals Using Angle Resolved Photoemission Spectroscopy.

Science.gov (United States)

Lyo, In-Whan

Electronic properties of the epitaxially grown Na(110) film have been studied using angle resolved ultraviolet photoemission spectroscopy with synchrotron radiation as the light source. Na provides an ideal ground to study the fundamental aspects of the electron-electron interactions in metals, because of its simple Fermi surface and small pseudopotential. The absolute band structure of Na(110) using angle resolved photoemission spectroscopy has been mapped out using the extrema searching method. The advantage of this approach is that the usual assumption of the unoccupied state dispersion is not required. We have found that the dispersion of Na(1l0) is very close to the parabolic band with the effective mass 1.21 M_{rm e} at 90 K. Self-consistent calculations of the self-energy for the homogeneous electron gas have been performed using the Green's function technique within the framework of the GW approximation, in the hope of understanding the narrowing mechanism of the bandwidth observed for all the nearly-free-electron (NFE) metals. Good agreements between the experimental data and our calculated self-energy were obtained not only for our data on k-dependency from Na(l10), but also for the total bandwidth corrections for other NFE metals, only if dielectric functions beyond the random phase approximation were used. Our findings emphasize the importance of the screening by long wavelength plasmons. Off-normal spectra of angle resolved photoemission from Na(110) show strong asymmetry of the bulk peak intensity for the wide range of photon energies. Using a simple analysis, we show this asymmetry has an origin in the interference of the surface Umklapp electrons with the normal electrons. We have also performed the detailed experimental studies of the anomalous Fermi level structure observed in the forbidden gap region of Na. This was claimed by A. W. Overhauser as the evidence of the charge density wave in the alkali metal. The possibility of this hypothesis is

Adsorption-induced gap states of h-BN on metal surfaces

Science.gov (United States)

Preobrajenski, A. B.; Krasnikov, S. A.; Vinogradov, A. S.; Ng, May Ling; Käämbre, T.; Cafolla, A. A.; Mårtensson, N.

2008-02-01

The formation of hexagonal boron nitride (h-BN) monolayers on Ni(111), Rh(111), and Pt(111) has been studied by a combination of x-ray emission, angle-resolved valence band photoemission, and x-ray absorption in search for interface-induced gap states of h-BN . A significant density of both occupied and unoccupied gap states with N2p and B2p characters is observed for h-BN/Ni(111) , somewhat less for h-BN/Rh(111) and still less for h-BN/Pt(111) . X-ray emission shows that the h-BN monolayer is chemisorbed strongly on Ni(111) and very weakly on Pt(111). We associate the gap states of h-BN adsorbed on the transition metal surfaces with the orbital mixing and electron sharing at the interface because their density increases with the growing strength of chemisorption.

Application of Degenerately Doped Metal Oxides in the Study of Photoinduced Interfacial Electron Transfer.

Science.gov (United States)

Farnum, Byron H; Morseth, Zachary A; Brennaman, M Kyle; Papanikolas, John M; Meyer, Thomas J

2015-06-18

Degenerately doped In2O3:Sn semiconductor nanoparticles (nanoITO) have been used to study the photoinduced interfacial electron-transfer reactivity of surface-bound [Ru(II)(bpy)2(4,4'-(PO3H2)2-bpy)](2+) (RuP(2+)) molecules as a function of driving force over a range of 1.8 eV. The metallic properties of the ITO nanoparticles, present within an interconnected mesoporous film, allowed for the driving force to be tuned by controlling their Fermi level with an external bias while their optical transparency allowed for transient absorption spectroscopy to be used to monitor electron-transfer kinetics. Photoinduced electron transfer from excited-state -RuP(2+*) molecules to nanoITO was found to be dependent on applied bias and competitive with nonradiative energy transfer to nanoITO. Back electron transfer from nanoITO to oxidized -RuP(3+) was also dependent on the applied bias but without complication from inter- or intraparticle electron diffusion in the oxide nanoparticles. Analysis of the electron injection kinetics as a function of driving force using Marcus-Gerischer theory resulted in an experimental estimate of the reorganization energy for the excited-state -RuP(3+/2+*) redox couple of λ* = 0.83 eV and an electronic coupling matrix element, arising from electronic wave function overlap between the donor orbital in the molecule and the acceptor orbital(s) in the nanoITO electrode, of Hab = 20-45 cm(-1). Similar analysis of the back electron-transfer kinetics yielded λ = 0.56 eV for the ground-state -RuP(3+/2+) redox couple and Hab = 2-4 cm(-1). The use of these wide band gap, degenerately doped materials provides a unique experimental approach for investigating single-site electron transfer at the surface of oxide nanoparticles.

High performance bulk metallic glass/carbon nanotube composite cathodes for electron field emission

International Nuclear Information System (INIS)

Hojati-Talemi, Pejman; Gibson, Mark A.; East, Daniel; Simon, George P.

2011-01-01

We report the preparation of new nanocomposites based on a combination of bulk metallic glass and carbon nanotubes for electron field emission applications. The use of bulk metallic glass as the matrix ensures high electrical and thermal conductivity, high thermal stability, and ease of processing, whilst the well dispersed carbon nanotubes act as highly efficient electron emitters. These advantages, alongside excellent electron emission properties, make these composites one of the best reported options for electron emission applications to date.

High performance bulk metallic glass/carbon nanotube composite cathodes for electron field emission

Energy Technology Data Exchange (ETDEWEB)

Hojati-Talemi, Pejman [Department of Materials Engineering, Monash University, Clayton, Vic 3800 (Australia); Mawson Institute, University of South Australia, Mawson Lakes, SA 5095 (Australia); Gibson, Mark A. [Process Science and Engineering, Commonwealth Scientific and Industrial Research Organisation, Clayton, Vic 3168 (Australia); East, Daniel; Simon, George P. [Department of Materials Engineering, Monash University, Clayton, Vic 3800 (Australia)

2011-11-07

We report the preparation of new nanocomposites based on a combination of bulk metallic glass and carbon nanotubes for electron field emission applications. The use of bulk metallic glass as the matrix ensures high electrical and thermal conductivity, high thermal stability, and ease of processing, whilst the well dispersed carbon nanotubes act as highly efficient electron emitters. These advantages, alongside excellent electron emission properties, make these composites one of the best reported options for electron emission applications to date.

Metal-Halide Perovskite Transistors for Printed Electronics: Challenges and Opportunities.

Science.gov (United States)

Lin, Yen-Hung; Pattanasattayavong, Pichaya; Anthopoulos, Thomas D

2017-12-01

Following the unprecedented rise in photovoltaic power conversion efficiencies during the past five years, metal-halide perovskites (MHPs) have emerged as a new and highly promising class of solar-energy materials. Their extraordinary electrical and optical properties combined with the abundance of the raw materials, the simplicity of synthetic routes, and processing versatility make MHPs ideal for cost-efficient, large-volume manufacturing of a plethora of optoelectronic devices that span far beyond photovoltaics. Herein looks beyond current applications in the field of energy, to the area of large-area electronics using MHPs as the semiconductor material. A comprehensive overview of the relevant fundamental material properties of MHPs, including crystal structure, electronic states, and charge transport, is provided first. Thereafter, recent demonstrations of MHP-based thin-film transistors and their application in logic circuits, as well as bi-functional devices such as light-sensing and light-emitting transistors, are discussed. Finally, the challenges and opportunities in the area of MHPs-based electronics, with particular emphasis on manufacturing, stability, and health and environmental concerns, are highlighted. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure of liquid alkali metals as electron-ion plasmas

International Nuclear Information System (INIS)

Chaturvedi, D.K.; Senatore, G.; Tosi, M.P.

1980-08-01

The static structure factor of liquid alkali metals near freezing, and its dependence on temperature and pressure, are evaluated in an electron-ion plasma model from an accurate theoretical determination of the structure factor of the one-component classical plasma and electron-screening theory. Very good agreement is obtained with the available experimental data. (author)

Topotactic Solid-State Metal Hydride Reductions of Sr2MnO4.

Science.gov (United States)

Hernden, Bradley C; Lussier, Joey A; Bieringer, Mario

2015-05-04

We report novel details regarding the reactivity and mechanism of the solid-state topotactic reduction of Sr2MnO4 using a series of solid-state metal hydrides. Comprehensive details describing the active reducing species are reported and comments on the reductive mechanism are provided, where it is shown that more than one electron is being donated by H(-). Commonly used solid-state hydrides LiH, NaH, and CaH2, were characterized in terms of reducing power. In addition the unexplored solid-state hydrides MgH2, SrH2, and BaH2 are evaluated as potential solid-state reductants and characterized in terms of their reductive reactivities. These 6 group I and II metal hydrides show the following trend in terms of reactivity: MgH2 < SrH2 < LiH ≈ CaH2 ≈ BaH2 < NaH. The order of the reductants are discussed in terms of metal electronegativity and bond strengths. NaH and the novel use of SrH2 allowed for targeted synthesis of reduced Sr2MnO(4-x) (0 ≤ x ≤ 0.37) phases. The enhanced control during synthesis demonstrated by this soft chemistry approach has allowed for a more comprehensive and systematic evaluation of Sr2MnO(4-x) phases than previously reported phases prepared by high temperature methods. Sr2MnO3.63(1) has for the first time been shown to be monoclinic by powder X-ray diffraction and the oxidative monoclinic to tetragonal transition occurs at 450 °C.

Kinetics of the reactions of hydrated electrons with metal complexes

International Nuclear Information System (INIS)

Korsse, J.

1983-01-01

The reactivity of the hydrated electron towards metal complexes is considered. Experiments are described involving metal EDTA and similar complexes. The metal ions studied are mainly Ni 2+ , Co 2+ and Cu 2+ . Rates of the reactions of the complexes with e - (aq) were measured using the pulse radiolysis technique. It is shown that the reactions of e - (aq) with the copper complexes display unusually small kinetic salt effects. The results suggest long-range electron transfer by tunneling. A tunneling model is presented and the experimental results are discussed in terms of this model. Results of approximate molecular orbital calculations of some redox potentials are given, for EDTA chelates as well as for series of hexacyano and hexaquo complexes. Finally, equilibrium constants for the formation of ternary complexes are reported. (Auth./G.J.P.)

Electronic structure and optical properties of metal doped tetraphenylporphyrins

Science.gov (United States)

Shah, Esha V.; Roy, Debesh R.

2018-05-01

A density functional scrutiny on the structure, electronic and optical properties of metal doped tetraphenylporphyrins MTPP (M=Fe, Co, Ni) is performed. The structural stability of the molecules is evaluated based on the electronic parameters like HOMO-LUMO gap (HLG), chemical hardness (η) and binding energy of the central metal atom to the molecular frame etc. The computed UltraViolet-Visible (UV-Vis) optical absorption spectra for all the compounds are also compared. The molecular structures reported are the lowest energy configurations. The entire calculations are carried out with a widely reliable functional, viz. B3LYP with a popular basis set which includes a scaler relativistic effect, viz. LANL2DZ.

Metallization of bacterial cellulose for electrical and electronic device manufacture

Science.gov (United States)

Evans, Barbara R [Oak Ridge, TN; O'Neill, Hugh M [Knoxville, TN; Jansen, Valerie Malyvanh [Memphis, TN; Woodward, Jonathan [Knoxville, TN

2010-09-28

A method for the deposition of metals in bacterial cellulose and for the employment of the metallized bacterial cellulose in the construction of fuel cells and other electronic devices is disclosed. The method for impregnating bacterial cellulose with a metal comprises placing a bacterial cellulose matrix in a solution of a metal salt such that the metal salt is reduced to metallic form and the metal precipitates in or on the matrix. The method for the construction of a fuel cell comprises placing a hydrated bacterial cellulose support structure in a solution of a metal salt such that the metal precipitates in or on the support structure, inserting contact wires into two pieces of the metal impregnated support structure, placing the two pieces of metal impregnated support structure on opposite sides of a layer of hydrated bacterial cellulose, and dehydrating the three layer structure to create a fuel cell.

Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

International Nuclear Information System (INIS)

Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

1996-01-01

We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

The Two-Dimensional MnO2/Graphene Interface: Half-metallicity and Quantum Anomalous Hall State

KAUST Repository

Gan, Liyong

2015-10-07

We explore the electronic properties of the MnO2/graphene interface by first-principles calculations, showing that MnO2 becomes half-metallic. MnO2 in the MnO2/graphene/MnO2 system provides time-reversal and inversion symmetry breaking. Spin splitting by proximity occurs at the Dirac points and a topologically nontrivial band gap is opened, enabling a quantum anomalous Hall state. The half-metallicity, spin splitting, and size of the band gap depend on the interfacial interaction, which can be tuned by strain engineering.

The Two-Dimensional MnO2/Graphene Interface: Half-metallicity and Quantum Anomalous Hall State

KAUST Repository

Gan, Liyong; Zhang, Qingyun; Guo, Chun-Sheng; Schwingenschlö gl, Udo; Zhao, Yong

2015-01-01

We explore the electronic properties of the MnO2/graphene interface by first-principles calculations, showing that MnO2 becomes half-metallic. MnO2 in the MnO2/graphene/MnO2 system provides time-reversal and inversion symmetry breaking. Spin splitting by proximity occurs at the Dirac points and a topologically nontrivial band gap is opened, enabling a quantum anomalous Hall state. The half-metallicity, spin splitting, and size of the band gap depend on the interfacial interaction, which can be tuned by strain engineering.

Electron transfer from electronic excited states to sub-vacuum electron traps in amorphous ice

International Nuclear Information System (INIS)

Vichnevetski, E.; Bass, A.D.; Sanche, L.

2000-01-01

We investigate the electron stimulated yield of electronically excited argon atoms (Ar * ) from monolayer quantities of Ar deposited onto thin films of amorphous ice. Two peaks of narrow width ( - electron-exciton complex into exciton states, by the transfer of an electron into a sub-vacuum electron state within the ice film. However, the 10.7 eV feature is shifted to lower energy since electron attachment to Ar occurs within small pores of amorphous ice. In this case, the excess electron is transferred into an electron trap below the conduction band of the ice layer

Band theory of metals the elements

CERN Document Server

Altmann, Simon L

1970-01-01

Band Theory of Metals: The Elements focuses on the band theory of solids. The book first discusses revision of quantum mechanics. Topics include Heisenberg's uncertainty principle, normalization, stationary states, wave and group velocities, mean values, and variational method. The text takes a look at the free-electron theory of metals, including heat capacities, density of states, Fermi energy, core and metal electrons, and eigenfunctions in three dimensions. The book also reviews the effects of crystal fields in one dimension. The eigenfunctions of the translations; symmetry operations of t

Preserving half-metallic surface states in Cr O2 : Insights into surface reconstruction rules

Science.gov (United States)

Deng, Bei; Shi, X. Q.; Chen, L.; Tong, S. Y.

2018-04-01

The issue of whether the half-metallic (HM) nature of Cr O2 could be retained at its surface has been a standing problem under debate for a few decades, but until now is still controversial. Here, based on the density functional theory calculations we show, in startling contrast to the previous theoretical understandings, that the surfaces of Cr O2 favorably exhibit a half-metallic-semiconducting (SmC) transition driven by means of a surface electronic reconstruction largely attributed to the participation of the unexpected local charge carriers (LCCs), which convert the HM double exchange surface state into a SmC superexchange state and in turn, stabilize the surface as well. On the basis of the LCCs model, a new insight into the surface reconstruction rules is attained. Our novel finding not only provided an evident interpretation for the widely observed SmC character of Cr O2 surface, but also offered a novel means to improve the HM surface states for a variety of applications in spintronics and superconductors, and promote the experimental realization of the quantum anomalous Hall effect in half-metal based systems.

Plasmonically sensitized metal-oxide electron extraction layers for organic solar cells.

Science.gov (United States)

Trost, S; Becker, T; Zilberberg, K; Behrendt, A; Polywka, A; Heiderhoff, R; Görrn, P; Riedl, T

2015-01-16

ZnO and TiOx are commonly used as electron extraction layers (EELs) in organic solar cells (OSCs). A general phenomenon of OSCs incorporating these metal-oxides is the requirement to illuminate the devices with UV light in order to improve device characteristics. This may cause severe problems if UV to VIS down-conversion is applied or if the UV spectral range (λ work, silver nanoparticles (AgNP) are used to plasmonically sensitize metal-oxide based EELs in the vicinity (1-20 nm) of the metal-oxide/organic interface. We evidence that plasmonically sensitized metal-oxide layers facilitate electron extraction and afford well-behaved highly efficient OSCs, even without the typical requirement of UV exposure. It is shown that in the plasmonically sensitized metal-oxides the illumination with visible light lowers the WF due to desorption of previously ionosorbed oxygen, in analogy to the process found in neat metal oxides upon UV exposure, only. As underlying mechanism the transfer of hot holes from the metal to the oxide upon illumination with hν < Eg is verified. The general applicability of this concept to most common metal-oxides (e.g. TiOx and ZnO) in combination with different photoactive organic materials is demonstrated.

Ferromagnetic semiconductor-metal transition in heterostructures of electron doped europium monoxide

Energy Technology Data Exchange (ETDEWEB)

Stollenwerk, Tobias

2013-09-15

In the present work, we develop and solve a self-consistent theory for the description of the simultaneous ferromagnetic semiconductor-metal transition in electron doped Europium monoxide. We investigate two different types of electron doping, Gadolinium impurities and Oxygen vacancies. Besides the conduction band occupation, we can identify low lying spin fluctuations on magnetic impurities as the driving force behind the doping induced enhancement of the Curie temperature. Moreover, we predict the signatures of these magnetic impurities in the spectra of scanning tunneling microscope experiments. By extending the theory to allow for inhomogeneities in one spatial direction, we are able to investigate thin films and heterostructures of Gadolinium doped Europium monoxide. Here, we are able to reproduce the experimentally observed decrease of the Curie temperature with the film thickness. This behavior is attributed to missing coupling partners of the localized 4f moments as well as to an electron depletion at the surface which leads to a reduction of the number of itinerant electrons. By investigating the influence of a metallic substrate onto the phase transition in Gadolinium doped Europium monoxide, we find that the Curie temperature can be increased up to 20%. However, as we show, the underlying mechanism of metal-interface induced charge carrier accumulation is inextricably connected to a suppression of the semiconductor-metal transition.

Ferromagnetic semiconductor-metal transition in heterostructures of electron doped europium monoxide

International Nuclear Information System (INIS)

Stollenwerk, Tobias

2013-09-01

In the present work, we develop and solve a self-consistent theory for the description of the simultaneous ferromagnetic semiconductor-metal transition in electron doped Europium monoxide. We investigate two different types of electron doping, Gadolinium impurities and Oxygen vacancies. Besides the conduction band occupation, we can identify low lying spin fluctuations on magnetic impurities as the driving force behind the doping induced enhancement of the Curie temperature. Moreover, we predict the signatures of these magnetic impurities in the spectra of scanning tunneling microscope experiments. By extending the theory to allow for inhomogeneities in one spatial direction, we are able to investigate thin films and heterostructures of Gadolinium doped Europium monoxide. Here, we are able to reproduce the experimentally observed decrease of the Curie temperature with the film thickness. This behavior is attributed to missing coupling partners of the localized 4f moments as well as to an electron depletion at the surface which leads to a reduction of the number of itinerant electrons. By investigating the influence of a metallic substrate onto the phase transition in Gadolinium doped Europium monoxide, we find that the Curie temperature can be increased up to 20%. However, as we show, the underlying mechanism of metal-interface induced charge carrier accumulation is inextricably connected to a suppression of the semiconductor-metal transition.

Soft-x-ray emission and the local p-type partial density of electronic states in Y2O3: Experiment and theory

International Nuclear Information System (INIS)

Mueller, D.R.; Ederer, D.L.; van Ek, J.; OBrien, W.L.; Dong, Q.Y.; Jia, J.; Callcott, T.A.

1996-01-01

Photon-excited yttrium M IV,V , and electron-excited oxygen K x-ray emission spectra for yttrium oxide are presented. It is shown that, as in the case of yttrium metal, the decay of M IV vacancies does not contribute substantially to the oxide M IV,V emission. The valence emission is interpreted in a one-electron picture as a measure of the local p-type partial density of states. The yttrium and oxygen valence emission bands are very similar and strongly resemble published photoelectron spectra. Using local-density approximation electronic structure calculations, we show that the broadening of the Y-4p signal in yttrium oxide relative to Y metal are due to two inequivalent yttrium sites in Y 2 O 3 . Features present in the oxide, but not the metal spectrum, are the result of overlap (hybridization) between the Y-4p wave function and states in the oxygen 2s subband. copyright 1996 The American Physical Society

Electrical transport through a metal-molecule-metal junction; Transport electrique a travers une jonction metal-molecule-metal

Energy Technology Data Exchange (ETDEWEB)

Kergueris, Ch

1998-12-17

We investigate the electrical transport through a very few molecules connected to metallic electrodes at room temperature. First, the state of the art in molecular electronics is outlined. We present the most convincing molecular devices reported so far in the literature and the theoretical tools available to analyze the electron transport mechanism through a molecular junction. Second, we describe the use of mechanically controllable break junctions to investigate the electron transport properties through a metal-molecule-metal junction. Two kindsof molecules were adsorbed on the two facing gold electrodes, dodecane-thiol (DT) and bis-thiol-ter-thiophene ({alpha},{omega} T3), that are basically expected to behave as an insulator and as a molecular wire, respectively. In the latter case, we study the chemical reactivity of the molecule and show that {alpha},{omega} T3 is chemically adsorbed on gold electrodes. Current-voltage characteristics of the junction were observed at room temperature. The Gold-DT-Gold junction behaves as a simple metal-insulator-metal junction. On the other hand, the electron transport through a Gold-{alpha},{omega} T3-Gold junction explicitly involves the electronic structure of the molecule which gives rise to step-like features in the current-voltage characteristics. The measured zero bias conductance is interpreted using the scattering theory. At high bias, we discuss two different models: a coherent model where the electron has no time to be completely re-localized in the molecule and a sequential model where the electron is localized in the molecule during the transfer. Finally, we show that the mechanical action of decreasing the inter-electrodes spacing can be used to induce a strong modification of the current-voltage characteristics. (author)

Electron momentum spectroscopy of the group I and Il metal and oxides

International Nuclear Information System (INIS)

Ford, M.J.; Dorsett, H.E.; Sashin, V.A.; Bolorizadeh, M.A.; Mikajlo, E.A.; Soule de Bas, B.; Nixon, K.L.; Coleman, V.A.

2002-01-01

Full text: The group I and Il metals and oxides are relatively simple condensed phase systems that are easily accessible to theoretical studies. For this reason they have been the subject of a number of studies using a range of theoretical techniques. Calculated electronic band structures have traditionally been compared with optical, X-ray and photo emissions measurements. While these techniques provide excellent data for testing theoretical predictions they generally probe certain aspects of the electronic structure, such as special point energies or densities of states, or require considerable theoretical input for their interpretation. In this paper we present our electron momentum spectroscopy (EMS) measurements for the lighter group Il metals and oxides and group I oxides. EMS can measure directly the full band dispersions and intensities and provides a sensitive test of theoretical predictions. We compare our measurements with Hartree-Fock (HF) and density functional theory (DFT) calculations carried out within the linear combination of atomic orbitals approximation. As expected HF significantly overestimates the bandwidths and bandgaps. DFT gives reasonable overall agreement, albeit with slight overestimation of bandwidths for the oxides. The intensity distribution for the oxides show a systematic difference from all the calculations which cannot easily be explained by experimental effects such as multiple scattering in the target. This work was funded by the Australian Research Council and Flinders University. EA Mikajlo and K L Nixon acknowledge receipt of SENRAC and Ferry scholarships respectively

Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides

Science.gov (United States)

Khan, M. A.; Erementchouk, Mikhail; Hendrickson, Joshua; Leuenberger, Michael N.

2017-06-01

A detailed first-principles study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (M X 2 ; M = transition metal such as Mo, W, and X = S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs: (i) X vacancy, (ii) X2 vacancy, and (iii) M vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn gives rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, χ∥ and χ⊥. The effects of spin-orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of ˜μB ) in MoSe2 in the presence of the Mo vacancy, which breaks the time-reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight-binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the two-dimensional Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both χ∥ and χ⊥.

Solid state effects on the electronic structure of H2OEP.

Science.gov (United States)

Marsili, M; Umari, P; Di Santo, G; Caputo, M; Panighel, M; Goldoni, A; Kumar, M; Pedio, M

2014-12-28

We present the results of a joint experimental and theoretical investigation concerning the effect of crystal packing on the electronic properties of the H2OEP molecule. Thin films, deposited in ultra high vacuum on metal surfaces, are investigated by combining valence band photoemission, inverse photoemission, and X-ray absorption spectroscopy. The spectra of the films are compared, when possible, with those measured in the gas phase. Once many-body effects are included in the calculations through the GW method, the electronic structure of H2OEP in the film and gas phase are accurately reproduced for both valence and conduction states. Upon going from an isolated molecule to the film phase, the electronic gap shrinks significantly and the lowest unoccupied molecular orbital (LUMO) and LUMO + 1 degeneracy is removed. The calculations show that the reduction of the transport gap in the film is entirely addressable to the enhancement of the electronic screening.

Structural, electronic and magnetic properties of transition-metal embedded zigzag-edged graphene nanoribbons

International Nuclear Information System (INIS)

Yu Guodong; Lü Xiaoling; Jiang Liwei; Gao Wenzhu; Zheng Yisong

2013-01-01

By means of ab initio calculations within density-functional theory, the structural, electronic and magnetic properties of a zigzag-edged graphene nanoribbon (ZGNR) with 3d transition-metal atoms (TMAs) (Sc–Zn) embedded in the periodically distributed single vacancies are systematically studied. Different from the pristine ZGNR, all of these composite structures show the subband structures with nontrivial spin polarizations, regardless of the type and the embedding position of the TMA. Embedding one kind of these atoms (V, Cr, Ni, Cu or Zn) near one ribbon edge can cause a notable edge distortion. Except for the cases of Sc, Fe and Co doping, other kinds of TMAs embedded near an edge of the ribbon can suppress the inherent magnetism of the zigzag edge. By further analysis, we find that two effects are responsible for the suppression of edge magnetism. One is the variation of the occupied spin-polarized subbands due to the hybridization of the edge state of the ZGNR and 3d atomic states of the dopant. The other is the delocalization of the edge state caused by the exotic TMA. The unilateral magnetism of these TMA-embedded ZGNRs can be utilized to realize the spin-polarized electronic transport, which is the key electronic property in the context of spintronics applications of carbon-based materials. (paper)

Adaptation of quantum chemistry software for the electronic structure calculations on GPU for solid-state systems

International Nuclear Information System (INIS)

Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.

2015-01-01

We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)

The electronic and optical properties of germanium tellurite glasses containing various transition metal oxides

International Nuclear Information System (INIS)

Khan, M.N.

1988-01-01

Various transition metal oxides, such as TiO 2 , V 2 O 5 , NiO, CuO, and ZnO are added to germanium-tellurite glass and measurements are reported of the electrical conductivity, density, optical absorption, infra-red absorption spectra, and electron spin resonance. It is found that the d.c. conductivity of glasses containing the same amount of V 2 O 5 is higher than that of germanium tellurite glasses containing a similar amount of other transition metal oxides, and is due to hopping between localized states. The optical absorption measurements show that the fundamental absorption edge is a function of glass composition and the optical absorption is due to forbidden indirect transitions. From the infra-red absorption spectra, it is found that the addition of transition metal oxides does not introduce any new absorption band in the infra-red spectrum of germanium tellurite glasses. A small shift of existing absorptions toward higher wave number is observed. The ESR measurements revealed that some transition metal ions are diamagnetic while others are paramagnetic in the glass network. (author)

On the bonding nature of electron states for the Fe-Mo double perovskite

Energy Technology Data Exchange (ETDEWEB)

Carvajal, E.; Cruz-Irisson, M. [ESIME-Culhuacán, Instituto Politécnico Nacional, Av. Santa Ana 1000, C.P. 04430, México, D.F. (Mexico); Oviedo-Roa, R. [Programa de Investigación en Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, C.P. 07730, México, D.F. (Mexico); Navarro, O. [Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, A.P. 70-360, 04510, México, D.F. (Mexico)

2014-05-15

The electronic transport as well as the effect of an external magnetic field has been investigated on manganese-based materials, spinels and perovskites. Potential applications of double perovskites go from magnetic sensors to electrodes in solid-oxide fuel cells; besides the practical interests, it is known that small changes in composition modify radically the physical properties of double perovskites. We have studied the Sr{sub 2}FeMoO{sub 6} double perovskite compound (SFMO) using first-principles density functional theory. The calculations were done within the generalized gradient approximation (GGA) scheme with the Perdew-Burke-Ernzerhof (PBE) functional. We have made a detailed analysis of each electronic state and the charge density maps around the Fermi level. For the electronic properties of SFMO it was used a primitive cell, for which we found the characteristic half-metallic behavior density of states composed by e{sub g} and t{sub 2g} electrons from Fe and Mo atoms. Those peaks were tagged as bonding or antibonding around the Fermi level at both, valence and conduction bands.

Electron transport characteristics of silicon nanowires by metal-assisted chemical etching

Energy Technology Data Exchange (ETDEWEB)

Qi, Yangyang; Wang, Zhen; Zhang, Mingliang; Wang, Xiaodong, E-mail: xdwang@semi.ac.cn; Ji, An; Yang, Fuhua [Engineering Research Center for Semiconductor Integrated Technology, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083 (China)

2014-03-15

The electron transport characteristics of silicon nanowires (SiNWs) fabricated by metal-assisted chemical etching with different doping concentrations were studied. By increasing the doping concentration of the starting Si wafer, the resulting SiNWs were prone to have a rough surface, which had important effects on the contact and the electron transport. A metal-semiconductor-metal model and a thermionic field emission theory were used to analyse the current-voltage (I-V) characteristics. Asymmetric, rectifying and symmetric I-V curves were obtained. The diversity of the I-V curves originated from the different barrier heights at the two sides of the SiNWs. For heavily doped SiNWs, the critical voltage was one order of magnitude larger than that of the lightly doped, and the resistance obtained by differentiating the I-V curves at large bias was also higher. These were attributed to the lower electron tunnelling possibility and higher contact barrier, due to the rough surface and the reduced doping concentration during the etching process.

Electron transport characteristics of silicon nanowires by metal-assisted chemical etching

Science.gov (United States)

Qi, Yangyang; Wang, Zhen; Zhang, Mingliang; Wang, Xiaodong; Ji, An; Yang, Fuhua

2014-03-01

The electron transport characteristics of silicon nanowires (SiNWs) fabricated by metal-assisted chemical etching with different doping concentrations were studied. By increasing the doping concentration of the starting Si wafer, the resulting SiNWs were prone to have a rough surface, which had important effects on the contact and the electron transport. A metal-semiconductor-metal model and a thermionic field emission theory were used to analyse the current-voltage (I-V) characteristics. Asymmetric, rectifying and symmetric I-V curves were obtained. The diversity of the I-V curves originated from the different barrier heights at the two sides of the SiNWs. For heavily doped SiNWs, the critical voltage was one order of magnitude larger than that of the lightly doped, and the resistance obtained by differentiating the I-V curves at large bias was also higher. These were attributed to the lower electron tunnelling possibility and higher contact barrier, due to the rough surface and the reduced doping concentration during the etching process.

Electron spin torque in atoms

International Nuclear Information System (INIS)

Hara, Takaaki; Senami, Masato; Tachibana, Akitomo

2012-01-01

The spin torque and zeta force, which govern spin dynamics, are studied by using monoatoms in their steady states. We find nonzero local spin torque in transition metal atoms, which is in balance with the counter torque, the zeta force. We show that d-orbital electrons have a crucial effect on these torques. Nonzero local chirality density in transition metal atoms is also found, though the electron mass has the effect to wash out nonzero chirality density. Distribution patterns of the chirality density are the same for Sc–Ni atoms, though the electron density distributions are different. -- Highlights: ► Nonzero local spin torque is found in the steady states of transition metal atoms. ► The spin steady state is realized by the existence of a counter torque, zeta force. ► D-orbital electrons have a crucial effect on the spin torque and zeta force. ► Nonzero local chiral density is found in spite of the washout by the electron mass. ► Chiral density distribution have the same pattern for Sc–Ni atoms.

Conformable liquid metal printed epidermal electronics for smart physiological monitoring and simulation treatment

Science.gov (United States)

Wang, Xuelin; Zhang, Yuxin; Guo, Rui; Wang, Hongzhang; Yuan, Bo; Liu, Jing

2018-03-01

Conformable epidermal printed electronics enabled from gallium-based liquid metals (LMs), highly conductive and low-melting-point alloys, are proposed as the core to achieving immediate contact between skin surface and electrodes, which can avoid the skin deformation often caused by conventional rigid electrodes. When measuring signals, LMs can eliminate resonance problems with shorter time to reach steady state than Pt and gelled Pt electrodes. By comparing the contact resistance under different working conditions, it is demonstrated that both ex vivo and in vivo LM electrode-skin models have the virtues of direct and immediate contact with skin surface without the deformation encountered with conventional rigid electrodes. In addition, electrocardio electrodes composed of conformable LM printed epidermal electronics are adopted as smart devices to monitor electrocardiogram signals of rabbits. Furthermore, simulation treatment for smart defibrillation offers a feasible way to demonstrate the effect of liquid metal electrodes (LMEs) on the human body with less energy loss. The remarkable features of soft epidermal LMEs such as high conformability, good conductivity, better signal stability, and fine biocompatibility represent a critical step towards accurate medical monitoring and future smart treatments.

Quantum theory of the electron behaviour in solid states and its application to the theory of superconductivity

International Nuclear Information System (INIS)

Rangelov, J.

1993-01-01

A physical model of an electron describing the classical Lorentz's electron (LE), nonrelativistic quantum Schroedinger's electron (SE) and relativistic quantum Dirac's electron (DE) has been discovered in order to describe the processes in metals, alloys and chemical compounds. As a result of the new point of view proposed the physical meaning of the basic electron parameters as the classical radius of LE, its self energy and rest mass, proper mechanical moment (MCHM) and frequency of de Broglie's pilot wave and causes for stability of Schroedinger's package of waves and SE's extraordinary behaviour has been discovered. A new physical interpretation of collectivized valence electrons behaviour in solid state has been established. On this basis the real processes ensuring energetically the superconductivity state has been described. All auxiliary processes increasing all superconductivity parameters have been calculated. It is pointed out that the basic parameters of electron-phonon system, electron-phonon interaction and the polarization ability of the crystal lattice structure have to be calculated also. (orig.)

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

Directory of Open Access Journals (Sweden)

Monique Williams

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

Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation

International Nuclear Information System (INIS)

Ouyang, Bin; Lan, Guoqiang; Song, Jun; Guo, Yinsheng; Mi, Zetian

2015-01-01

First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX 2 (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the energy surfaces of different phases were computed, and the diagrams of energetically preferred phases were constructed. These diagrams assess the competition between different phases and predict conditions of phase transitions for the TMDs considered. The interplay between lattice deformation and electron doping was identified as originating from the deformation induced band shifting and band bending. Based on our findings, a potential design strategy combining an efficient electrolytic gating and a lattice straining to achieve controllable phase engineering in TMD monolayers was demonstrated

Electronic and atomic structure at metal-oxide heterointerfaces

International Nuclear Information System (INIS)

Schlueter, Christoph Friedrich

2013-01-01

The results of a series of investigations on modern oxide materials using hard X-ray photoelectron spectroscopy (HAXPES) combined with the X-ray standing wave (XSW) method are described in this thesis. The combination of hard X-ray photoelectron spectroscopy and X-ray standing waves enables the electronic structure to be measured with a spatial resolution in the picometer range. Under suitable preparation conditions, a quasi two-dimensional electron gas (2DEG) is formed at the heterointerfaces of strontium titanate (SrTiO 3 ) with polar oxides, such as lanthanum aluminate (LaAlO 3 ) or lanthanum gallate (LaGaO 3 ). Samples were grown at the ESRF and in Naples and surface X-ray diffraction confirmed the excellent epitaxial quality of the films. The XSW-method was used to reconstruct images of the structure of LaAlO 3 layers in real space. These images give evidence of distortions in the LaAlO 3 structure which facilitate the compensation of the potential differences. Furthermore, XSW/HAXPES measurements permit the Ti and Sr,O contributions to the 2DEG close to the Fermi level to be identified unambiguously. The analysis shows that the 3d band crosses the Fermi level and that some density of states is associated with oxygen vacancies. Superlattices of SrTiO 3 with polar calcium cuprate (CaCuO 2 ) were investigated by HAXPES. Similar to the case of SrTiO 3 /LaAlO 3 , the polarity of CaCuO 2 should lead to a diverging surface potential. The core level spectra from Ca, Sr, and Ti show that there is a redistribution mechanism for oxygen which compensates the potential differences. When the oxygen concentration is enhanced these superstructures become superconducting (T C = 40 K). The increased oxidation of the superconducting material is revealed by the additional components in the core level spectra of the metal atoms and in the appearance of a new screening channel in Cu 2p core level spectra, which signals the hole doping of the CaCuO 2 blocks. Magnetoresistive

Rigid muffin-tin approximation for the electron-phonon interaction in transition metals

International Nuclear Information System (INIS)

Butler, W.H.

1980-01-01

Progress in calculating the electron-phonon parameters of transition metals has been based on either the rigid muffin-tin approximation (RMTA) or the fitted modified tight-binding approximation (FMTBA). The RMTA has been shown to be remarkably accurate for average electron-phonon properties, but there are indications that RMTA matrix elements may be too small at low momentum transfer. An attempt is made to demonstrate these assertions concerning the accuracy of RMTA and the numerous electron-phonon calculations are placed in a broader perspective by a demonstration of how they can be used to explain the trends in the strength of the electron-phonon coupling among the transition metals and the A-15 compounds

Rigid muffin-tin approximation for the electron-phonon interaction in transition metals

Energy Technology Data Exchange (ETDEWEB)

Butler, W.H.

1980-01-01

Progress in calculating the electron-phonon parameters of transition metals has been based on either the rigid muffin-tin approximation (RMTA) or the fitted modified tight-binding approximation (FMTBA). The RMTA has been shown to be remarkably accurate for average electron-phonon properties, but there are indications that RMTA matrix elements may be too small at low momentum transfer. An attempt is made to demonstrate these assertions concerning the accuracy of RMTA and the numerous electron-phonon calculations are placed in a broader perspective by a demonstration of how they can be used to explain the trends in the strength of the electron-phonon coupling among the transition metals and the A-15 compounds. (GHT)

Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters

International Nuclear Information System (INIS)

Vazhappilly, Tijo; Hembree, Robert H.; Micha, David A.

2016-01-01

A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes

Magnetic and electronic properties of half-metallic ferromagnetic Mn-stabilised zirconia

Energy Technology Data Exchange (ETDEWEB)

Maznichenko, Igor; Daene, Markus; Hergert, Wolfram; Mertig, Ingrid [Martin-Luther-Univ. Halle-Wittenberg, Inst. Phys., 06099 Halle (Germany); Ernst, Arthur; Ostanin, Sergey; Sandratskii, Leonid; Bruno, Patrick [Max-Planck-Inst. Mikrostrukturphys., Weinberg 2, 06120 Halle (Germany); Bergqvist, Lars [Dept. Phys., Uppsala Univ., Box 530, 751 21 Uppsala (Sweden); Hughes, Ian; Staunton, Julie [Dept. Phys., Univ. Warwick, Coventry CV4 7AL (United Kingdom); Kudrnovsky, Josef [Max-Planck-Inst. Mikrostrukturphys., Weinberg 2, 06120 Halle (Germany); Inst. Phys., Acad. Sci. of the Czech Republic, Na Slovance 2, 18221 Prague (Czech Republic)

2007-07-01

The investigations of the manganese stabilised cubic zirconia (Mn-SZ) show that this dilute magnetic semiconductors possess unique magnetic properties. Based on ab-initio electronic structure calculations which include the effects of thermally excited magnetic fluctuations, the autors predict Mn-SZ to be ferromagnetic for a wide range of Mn concentration up to high T{sub C}. It was found that this material, which is well known both as a diamond imitation and as a catalyst, is halfmetallic with majority and minority spin states of the Mn impurities lying in the wide band gap of zirconia. The high T{sub C} ferromagnetism is robust against oxygen vacancies and against the distribution of Mn impurities on the Zr fcc sublattice. This work responds to the question concerning the key electronic and structure factors behind an optimal doping. The autors propose this stable half-metallic ferromagnet to be a promising candidate for future spintronics applications.

Unambiguously identifying spin states of transition-metal ions in the Earth (Invited)

Science.gov (United States)

Hsu, H.

2010-12-01

The spin state of a transition-metal ion in crystalline solids, defined by the number of unpaired electrons in the ion’s incomplete 3d shell, may vary with many factors, such as temperature, pressure, strain, and the local atomic configuration, to name a few. Such a phenomenon, known as spin-state crossover, plays a crucial role in spintronic materials. Recently, the pressure-induced spin-state crossover in iron-bearing minerals has been recognized to affect the minerals’ structural and elastic properties. However, the detailed mechanism of such crossover in iron-bearing magnesium silicate perovskite, the most abundant mineral in the Earth, remains unclear. A significant part of this confusion arises from the difficulty in reliably extracting the spin state from experiments. For the same reason, the thermally-induced spin-state crossover in lanthanum cobaltite (LaCoO3) has been controversial for more than four decades. In this talk, I will discuss how first-principle calculations can help clarifying these long-standing controversies. In addition to the total energy, equation of state, and elastic properties of each spin state, first-principle calculations also predict the electric field gradient (EFG) at the nucleus of each transition-metal ion. Our calculations showed that the nuclear EFG, a quantity that can be measured via Mössbauer or nuclear magnetic resonance (NMR) spectroscopy, depends primarily on the spin state, irrespective of the concentration or configuration of transition-metal ions. Such robustness makes EFG a unique fingerprint to identify the spin state. The combination of first-principle calculations and Mössbauer/NMR spectroscopy can therefore be a reliable and efficient approach in tackling spin-state crossover problems in the Earth. This work was primarily supported by the MRSEC Program of NSF under Awards Number DMR-0212302 and DMR-0819885, and partially supported by NSF under ATM-0428774 (V-Lab), EAR-1019853, and EAR-0810272. The

High pressure metallization of Mott Insulators: Magnetic, structural and electronic properties

International Nuclear Information System (INIS)

Pasternak, M.P.; Hearne, G.; Sterer, E.; Taylor, R.D.; Jeanloz, R.

1993-01-01

High pressure studies of the insulator-metal transition in the (TM)I 2 (TM = V, Fe, Co and Ni) compounds are described. Those divalent transition-metal iodides are structurally isomorphous and classified as Mott Insulators. Resistivity, X-ray diffraction and Moessbauer Spectroscopy were employed to investigate the electronic, structural, and magnetic properties as a function of pressure both on the highly correlated and on the metallic regimes

Electronic coupling effects and charge transfer between organic molecules and metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Forker, Roman

2010-07-01

We employ a variant of optical absorption spectroscopy, namely in situ differential reflectance spectroscopy (DRS), for an analysis of the structure-properties relations of thin epitaxial organic films. Clear correlations between the spectra and the differently intense coupling to the respective substrates are found. While rather broad and almost structureless spectra are obtained for a quaterrylene (QT) monolayer on Au(111), the spectral shape resembles that of isolated molecules when QT is grown on graphite. We even achieve an efficient electronic decoupling from the subjacent Au(111) by inserting an atomically thin organic spacer layer consisting of hexa-peri-hexabenzocoronene (HBC) with a noticeably dissimilar electronic behavior. These observations are further consolidated by a systematic variation of the metal substrate (Au, Ag, and Al), ranging from inert to rather reactive. For this purpose, 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is chosen to ensure comparability of the molecular film structures on the different metals, and also because its electronic alignment on various metal surfaces has previously been studied with great intensity. We present evidence for ionized PTCDA at several interfaces and propose the charge transfer to be related to the electronic level alignment governed by interface dipole formation on the respective metals. (orig.)

Metal-induced changes in photosynthetic electron transport in poplar Ieaves

International Nuclear Information System (INIS)

Kralova, K.; Gaplovsky, A.; Masarovicova, E.; Havranek, E.

2001-01-01

This study reports the effect of different toxic metals (Cu, Hg and Cd) on dark-induced changes in the photochemical activity of detached poplar leaves that were submersed in solutions of tested metals at different pH level, on the metal accumulation in poplar leaves as well as on fluorescence quenching ability of the tested metals. Cu and Hg inhibited the photosynthetic electron transport (PET) in chloroplast prepared from the leaves of P. nigra and the corresponding IC 50 values were 32.7 and 512.7 μmol dm -3 , respectively. We could not determine the IC 50 value for CdCl 2 due to its very low PET-inhibiting activity. These results are in agreement with previous findings concerning PET inhibition by the studied metals in spinach chloroplasts. The accumulated metal amounts in poplar leaves were determined using radionuclide X-ray fluorescence analysis. The accumulated metal amount increased with the increasing metal concentration and with the decreasing pH value of the applied metal solution. (authors)

Presence and Character of the 5f Electrons in the Actinide Metals

DEFF Research Database (Denmark)

Johansson, B.; Skriver, Hans Lomholt; Mårtensson, N.

1980-01-01

The sensitivity of the Image level binding energy to the occupation of the 5f orbital is pointed out and used to demonstrate the presence of 5f electrons in the uranium metal. It is suggested that the valence band spectrum of uranium might contain satellites originating from excitations...... to localized 5f-electron configurations. Different kinds of core-hole screenings are discussed for the actinide metals as well as the difference between inner and outer core electron ionizations. Finally, the question of itinerant versus localized 5f behaviour is treated by means of a total energy comparison...

States and properties of metallic systems at a threshold breakdown of the through holes under power laser action (part 2. Susceptibility

Directory of Open Access Journals (Sweden)

Kalashnikov E.

2016-01-01

Full Text Available Threshold breakdown of the through holes by power laser radiation of metallic foils is considered as response of metallic system to laser radiation. Binding experimentally determined response to the absolute temperature scale allows to determine the value of the imaginary part of the generalized susceptibility depending on temperature, the critical temperature of the transition “liquid metal - gas”, states of the electronic subsystems at this temperature, and the reflectance coefficient values.

Stability and electronic structure of Zr-based ternary metallic glasses and relevant compounds

International Nuclear Information System (INIS)

Hasegawa, M.; Soda, K.; Sato, H.; Suzuki, T.; Taketomi, T.; Takeuchi, T.; Kato, H.; Mizutani, U.

2007-01-01

The electronic structure of the Zr-based metallic glasses has been investigated by theoretical and experimental approaches. One approach is band calculations of the Zr 2 Ni (Zr 66.7 Ni 33.3 ) compound to investigate the electronic structure of the Zr 66.7 Ni 33.3 metallic glass (ΔT x = 0 K) of which the local atomic structure is similar to that of the Zr 2 Ni compound. The other is photoemission spectroscopy of the Zr 50 Cu 35 Al 15 bulk metallic glass (BMG) (ΔT x = 69 K). Here ΔT x = T x - T g where T x and T g are crystallization and glass transition temperature, respectively. Both results and previous ones on the Zr 55 Cu 30 Ni 5 Al 10 BMG indicate that there is a pseudogap at the Fermi level in the electronic structure of these Zr-based metallic glasses, independent of the value of the ΔT x . This implies that the pseudogap at the Fermi level is one of the factors that stabilize the glass phase of Zr-based metallic glasses

Electronic structure of the 3d metals. An investigation by L-shell-photoionisation

Energy Technology Data Exchange (ETDEWEB)

Richter, T.S.

2007-12-03

The 3d transition metal elements from Sc to Cu have been investigated by both photo electron emission and photo absorption. Experimental spectra in the 2p energy range are discussed based on atomic multiplet models and Hartree- Fock calculations. The samples have been evaporated from an electron bombardment crucible and excited/ionized by monochromatized synchrotron radiation. Fundamental effects and the main interactions which govern the electronic structure of the 3d metal atoms are covered. Common spectral features and trends in the series are discussed as well as the importance of many body electron correlation effects. (orig.)

Magnetic collimation and metal foil filtering for electron range and fluence modulation

International Nuclear Information System (INIS)

Phaisangittisakul, N.; D'Souza, W.D.; Ma Lijun

2004-01-01

We investigated the use of magnetically collimated electron beams together with metal filters for electron fluence and range modulation. A longitudinal magnetic field collimation method was developed to reduce skin dose and to improve the electron beam penumbra. Thin metal foils were used to adjust the energies of magnetically collimated electrons. The effects for different types of foils such as Al, Be, Cu, Pb, and Ti were studied using Monte Carlo calculations. An empirical pencil beam dose calculation model was developed to calculate electron dose distributions under magnetic collimation and foil modulation. An optimization method was developed to produce conformal dose distributions for simulated targets such as a horseshoe-shaped target. Our results show that it is possible to produce an electron depth dose enhancement peak using similar techniques of producing a spread-out Bragg peak. In conclusion, our study demonstrates new aspects of using magnetic collimation and foil filtration for producing fluence and range modulated electron dose distributions

Chemical potential pinning due to equilibrium electron transfer at metal/C60-doped polymer interfaces

Science.gov (United States)

Heller, C. M.; Campbell, I. H.; Smith, D. L.; Barashkov, N. N.; Ferraris, J. P.

1997-04-01

We report electroabsorption measurements of the built-in electrostatic potential in metal/C60-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C60 molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C60-doped poly[2-methoxy, 5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C60-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C60 molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C60 and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C60 in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV.

Development of high current electron source using photoemission from metals with ultrashort laser pulses

International Nuclear Information System (INIS)

Tsang, T.; Srinivasan-Rao, T.; Fischer, J.

1990-10-01

We summarize the studies of photoemission from metal photocathodes using picosecond pulses in the UV (4.66 eV) wavelength and femtosecond laser pulses in the visible (2 eV) wavelengths. To achieve high current density yield from metal photocathodes, multiphoton photoemission using femtosecond laser pulses are suggested. Electron yield improvement incorporating surface photoemission and surface plasmon resonance in metals and metal films are demonstrated. We examine the possibility of the nonlinear photoemission process overtaking the linear process, and identity some possible complexity. To extract the large amount of electrons free of space charge, a pulsed high voltage is designed; the results of the preliminary test are presented. Finally, for the first time, the width of the electron temporal profiles are measured, utilizing the nonlinear photoelectric effect, to below 100 fsec time regime. The results indicated that the electron pulse duration follows the laser pulses and are not limited by the material. 8 refs., 15 figs

Synthesis of biocidal polymers containing metal NPs using an electron beam

International Nuclear Information System (INIS)

Choi, Kwonyong; Kim, Seong-Eun; Kim, Hee-Yeon; Yoon, Jeyong; Lee, Jong-Chan

2012-01-01

Metal containing antibacterial polymers were prepared by the polymerization of methylmethacrylate and methacrylic acid with copper or zinc. When the thin film of the polymers coated on a glass was irradiated with an electron beam, nanoparticles were obtained. It was found that these polymers exhibited a potent antibacterial activity against the Gram-negative bacteria, Escherichia coli. The metal containing polymers showed a 99.999% (5.0 logs) reduction in E. coli at a contact time of 12 h. In addition, polymers had a good antifouling effect against marine organisms. - Graphical abstract: Biocidal activity of Cu nanoparticle/polymer composite film against Gram-negative bacteria. Highlights: ► Metal containing antibacterial polymers were prepared with copper. ► Using the electron beam, nanoparticles were obtained. ► It was found that these polymers exhibited potent biocidal activity against E. coli. ► The metal containing polymers showed a 99.999% reduction of E. coli.

Electron-mediated relaxation following ultrafast pumping of strongly correlated materials: model evidence of a correlation-tuned crossover between thermal and nonthermal states.

Science.gov (United States)

Moritz, B; Kemper, A F; Sentef, M; Devereaux, T P; Freericks, J K

2013-08-16

We examine electron-electron mediated relaxation following ultrafast electric field pump excitation of the fermionic degrees of freedom in the Falicov-Kimball model for correlated electrons. The results reveal a dichotomy in the temporal evolution of the system as one tunes through the Mott metal-to-insulator transition: in the metallic regime relaxation can be characterized by evolution toward a steady state well described by Fermi-Dirac statistics with an increased effective temperature; however, in the insulating regime this quasithermal paradigm breaks down with relaxation toward a nonthermal state with a complicated electronic distribution as a function of momentum. We characterize the behavior by studying changes in the energy, photoemission response, and electronic distribution as functions of time. This relaxation may be observable qualitatively on short enough time scales that the electrons behave like an isolated system not in contact with additional degrees of freedom which would act as a thermal bath, especially when using strong driving fields and studying materials whose physics may manifest the effects of correlations.

Mapping Catalytically Relevant Edge Electronic States of MoS2

Science.gov (United States)

2018-01-01

Molybdenum disulfide (MoS2) is a semiconducting transition metal dichalcogenide that is known to be a catalyst for both the hydrogen evolution reaction (HER) as well as for hydro-desulfurization (HDS) of sulfur-rich hydrocarbon fuels. Specifically, the edges of MoS2 nanostructures are known to be far more catalytically active as compared to unmodified basal planes. However, in the absence of the precise details of the geometric and electronic structure of the active catalytic sites, a rational means of modulating edge reactivity remain to be developed. Here we demonstrate using first-principles calculations, X-ray absorption spectroscopy, as well as scanning transmission X-ray microscopy (STXM) imaging that edge corrugations yield distinctive spectroscopic signatures corresponding to increased localization of hybrid Mo 4d states. Independent spectroscopic signatures of such edge states are identified at both the S L2,3 and S K-edges with distinctive spatial localization of such states observed in S L2,3-edge STXM imaging. The presence of such low-energy hybrid states at the edge of the conduction band is seen to correlate with substantially enhanced electrocatalytic activity in terms of a lower Tafel slope and higher exchange current density. These results elucidate the nature of the edge electronic structure and provide a clear framework for its rational manipulation to enhance catalytic activity. PMID:29721532

Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment

International Nuclear Information System (INIS)

Guerout, R.; Aymar, M.; Dulieu, O.

2010-01-01

In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the 2 Σ + ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.

Two electron Rydberg states

International Nuclear Information System (INIS)

Cooke, W.E.

1981-01-01

This paper addresses the study of two-electron Rydberg atoms. With Multichannel Quantum Defect Theory (MQDT), there is a technique for characterizing a spectra in terms of a small number of parameters. A survey of some important effects specific to two-electon Rydberg states, using primarily the alkaline earth atoms for examples, is made. The remainder of the paper deals with a discussion of the electron-electron interaction, including some of the basic points of MQDT. Energy exchange between two electrons is also addressed

Theory of electron--photon scattering effects in metals. Progress report, December 1, 1976--November 30, 1977

International Nuclear Information System (INIS)

Lawrence, W.E.

1977-01-01

The general areas in which the investigations were carried out are transport properties and quasiparticle lifetimes in normal metals and superconductors. The more specific research projects upon which progress is reported are (a) the calculation of order parameter relaxation times in aluminum, (b) transport coefficients of the noble metals (emphasizing deviations from Matthiessen's rule), (c) variational transport calculations for a superconductor, (d) some general results on quasiparticle relaxation time anisotropy in polyvalent metals, and (e) a clarification of the roles of electron-electron and electron-phonon scattering in somple metals at low temperatures

All-electron ab initio investigation of the electronic states of the PdC molecule

DEFF Research Database (Denmark)

Shim, Irene; Gingerich, Karl A.

2001-01-01

The electronic structure of transition metal containing molecules are extremely complicated and extensive calculations are required for reliable descriptions. In spite of this the results can often be interpreted in simple terms. The electronic structure of PdC is consistent with the molecular or...

Spin flip inelastic scattering in electron energy loss spectroscopy of a ferromagnetic metal

International Nuclear Information System (INIS)

Bocchetta, C.J.; Tosatti, E.; Yin, S.

1986-11-01

A model ferromagnetic metal is used to calculate the spin-polarization which occurs during inelastic electron-metal scattering with the production of an electron-hole pair. The polarization is found to have contributions from unequal spin-flip as well as non-flip energy loss rates. Our results indicate an asymmetry of the order of a few percent with parameters roughly modelling iron. (author)

Reactions of metal-substituted myoglobins with excess electrons studied by pulse radiolysis and low-temperature gamma-radiolysis

International Nuclear Information System (INIS)

Miki, Hideho; Nakajima, Atushi; Ogasawara, Masaaki; Tamura, Mamoru

1990-01-01

Reactions of metal-substituted myoglobins with excess electrons in electron-pulse-irradiated aqueous solutions at room temperature and γ-irradiated aqueous matrices at 77 K were studied for the purpose of probing the functional role of heme iron. The rate constants for the reactions of various myoglobins with hydrated electrons were not much different from each other, and were close to those of diffusion-controlled reactions. In contrast, the reduction rates of myoglobins with dithionite depended markedly on the kind of central metals in the myoglobins. The difference was interpreted in terms of Marcus' theory for electron-transfer reactions. Effects of the 6-coordinate structure of the cobalt(III) species on the reaction with dithionite was also discussed. The steady-state optical-absorption measurements of γ-irradiated matrices containing cobaltimyoglobin at 77 K demonstrated the reduction of cobalt(III) species by excess electrons produced by the action of ionizing radiation. It was shown, by electron-spin resonance spectroscopy, that a 6-coordinated cobalt(II) species produced at 77 K transformed to a 5-coordinate one at higher temperatures, as reported previously. However, structural relaxation was not observed by optical spectroscopy either in the solutions or in the low-temperature matrices. It was concluded, therefore, that the intermediate 6-coordinate cobalt(II) species gave an optical absorption spectrum which was indistinguishable from that of the relaxed 5-coordinate cobalt(II) species. (author)

Electron transport characteristics of silicon nanowires by metal-assisted chemical etching

Directory of Open Access Journals (Sweden)

Yangyang Qi

2014-02-01

Full Text Available The electron transport characteristics of silicon nanowires (SiNWs fabricated by metal-assisted chemical etching with different doping concentrations were studied. By increasing the doping concentration of the starting Si wafer, the resulting SiNWs were prone to have a rough surface, which had important effects on the contact and the electron transport. A metal-semiconductor-metal model and a thermionic field emission theory were used to analyse the current-voltage (I-V characteristics. Asymmetric, rectifying and symmetric I-V curves were obtained. The diversity of the I-V curves originated from the different barrier heights at the two sides of the SiNWs. For heavily doped SiNWs, the critical voltage was one order of magnitude larger than that of the lightly doped, and the resistance obtained by differentiating the I-V curves at large bias was also higher. These were attributed to the lower electron tunnelling possibility and higher contact barrier, due to the rough surface and the reduced doping concentration during the etching process.

Efficient electronic structure methods applied to metal nanoparticles

DEFF Research Database (Denmark)

Larsen, Ask Hjorth

of efficient approaches to density functional theory and the application of these methods to metal nanoparticles. We describe the formalism and implementation of localized atom-centered basis sets within the projector augmented wave method. Basis sets allow for a dramatic increase in performance compared....... The basis set method is used to study the electronic effects for the contiguous range of clusters up to several hundred atoms. The s-electrons hybridize to form electronic shells consistent with the jellium model, leading to electronic magic numbers for clusters with full shells. Large electronic gaps...... and jumps in Fermi level near magic numbers can lead to alkali-like or halogen-like behaviour when main-group atoms adsorb onto gold clusters. A non-self-consistent NewnsAnderson model is used to more closely study the chemisorption of main-group atoms on magic-number Au clusters. The behaviour at magic...

Electron beam welding of dissimilar metals

International Nuclear Information System (INIS)

Metzger, G.; Lison, R.

1976-01-01

Thirty-three two-memeber combinations of dissimilar metals were electron beam welded as square-groove butt joints in 0.08 and 0.12 in. sheet material. Many joints were ''braze welded'' by offsetting the electron beam about 0.02 in. from the butt joint to achieve fusion of the lower melting point metal, but no significant fusion of the other member of the pair. The welds were evaluated by visual and metallographic examination, transverse tensile tests, and bend tests. The welds Ag/Al, Ag/Ni15Cr7Fe, Cu/Ni15Cr7Fe, Cu/V, Cu20Ni/Ni15Cr7Fe, Fe18Cr8Ni/Ni, Fe18Cr8Ni/Ni15Cr7Fe, Nb/Ti, Nb/V, Ni/Ni15Cr7Fe, and Cb/V10Ti were readily welded and weld properties were excellent. Others which had only minor defects included the Ag/Cu20Ni, Ag/Ti, Ag/V, Cu/Fe18Cr8Ni, Cu/V10Ti, Cu20Ni/Fe18Cr8Ni, and Ti/Zr2Sn welds. The Cu/Ni weld had deep undercut, but was in other respects excellent. The mechanical properties of the Ag/Fe18Cr8Ni weld were poor, but the defect could probably be corrected. Difficulty with cracking was experienced with the Al/Ni and Fe18Cr8Ni/V welds, but sound welds had excellent mechanical properties. The remaining welds Al-Cu, Al/Cu20Ni, Al/Fe18Cr8Ni, Al/Ni15Cr7Fe, Cu20Ni/V, Cu20Ni/V10Ti, Cb/Zr2Sn, Ni/Ti, Ni15Cr7Fe/V, Ni15Cr7Fe/V10Ti, and Ti/V were unsuccessful, due to brittle phases, primarily at the weld metal-base metal interface. In addition to the two-member specimens, several joints were made by buttering. Longitudinal weld specimens of the three-member combination Al/Ni/Fe18Cr8Ni and the five member combination Fe18Cr8Ni/V/Cb/Ti/Zr2Sn showed good tensile strength and satisfactory elongation. 6 tables, 16 figures

Relationship between the electronic structure and the glide in the hexagonal close packed metals

International Nuclear Information System (INIS)

Legrand, B.; Le Hazif, R.

1983-06-01

In all hexagonal close-packed metals (HCP), deformation is performed by slip on a mean glide system (MGS) and on several secondary systems. There are no reliable predictions of the MGS choice. In this paper is shown the role played by the electronic structure on the choice of glide system in HCP metals. MGS is basal for all normal metals and is a function of the electron number in HCP transition metals. The different SFE's were calculated using appropriate total energy models, for different metals. Thus pseudopotentials were used (or empirical pair potentials) for normal metals, and a tight-binding model for transition metals. The most important results are the following: prismatic SFE (PSFE) is smaller than basal SFE (BSFE) for Y, Ti, Zr, Hf, Ru and Os; BSFE is smaller than PSFE for Co and all normal metals; BSFE and PSFe and about the same for RE and Tc

Structural and electronic properties of OsB2 : A hard metallic material

Science.gov (United States)

Chen, Z. Y.; Xiang, H. J.; Yang, Jinlong; Hou, J. G.; Zhu, Qingshi

2006-07-01

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account the spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interactions are 364 and 365GPa , respectively, both are in good agreement with experiment (365-395GPa) . The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.

Enhanced spin polarization of elastic electron scattering from alkaline-earth-metal atoms in Ramsauer-Townsend and low-lying shape resonance regions

International Nuclear Information System (INIS)

Yuan, J.; Zhang, Z.

1993-01-01

Spin polarizations (SP's) of elastic electron scattering from alkaline-earth-metal atoms in Ramsauer-Townsend (RT) and low-lying shape resonance (SR) regions are calculated using a relativistic method. The detailed SP distributions both with scattering angle and with electron energy are presented via the energy- and angle-dependent surfaces of SP parameters. It is shown that the SP effects of the collisions of electrons with Ca, Sr, and Ba atoms in the RT region are significant in a considerable area on the energy-angle plane and that the spin-orbit interaction is well increased around the low-lying p-wave SR states of Be and Mg and the d-wave SR states of Ca, Sr, and Ba

The effect of high pressures on actinide metals

International Nuclear Information System (INIS)

Benedict, U.

1987-01-01

The solid state properties of the actinides are controlled by the dualism of the localized and itinerant (delocalized) configuration of the 5f electrons. This dualism allows to define two main subgroups. At ambient pressures the first subgroup, of elements with atomic number 91 to 94, is characterized by 5f electrons in an itinerant state and the second subgroup, atomic number 95 to 98, by 5f electrons in a localized state. The latter means that these electrons have well defined energy levels and do not contribute to the metallic bond. The other two subgroups consist of thorium, as a subgroup of its own because its 5f levels are practically unoccupied in the ground state configuration, and of the five heaviest elements with atomic number 99 to 103. The most remarkable effect of pressure on the actinide metals is that due to closer contact between the lattice atoms, localized 5f electrons can become itinerant, hybridise with the conduction electrons and participate in the metallic bond. In this chapter the high-pressure structural behaviour of actinide metals is reviewed. Section 3 gives an introduction into the techniques of generating and measuring pressure and of determining various physical properties of the actinides under pressure and describes a few high-pressure devices and methods. Sections 4 to 7 treat the high-pressure results for each subgroup separately. In section 8 the results of the preceding sections are brought together in a graphical representation which consists of interconnecting binary phase diagrams of neighbouring actinide metals. 155 refs.; 14 figs.; 7 tabs. (H.W.)

Metallic vapor supplying by the electron bombardment for a metallic ion production with an ECR ion source

Energy Technology Data Exchange (ETDEWEB)

Kitagawa, Atsushi; Sasaki, Makoto; Muramatsu, Masayuki [National Inst. of Radiological Sciences, Chiba (Japan); Jincho, Kaoru; Sasaki, Noriyuki; Sakuma, Tetsuya; Takasugi, Wataru; Yamamoto, Mitsugu [Accelerator Engineering Corporation, Chiba (Japan)

2001-11-19

To produce the metallic ion beam for the injection into the Heavy Ion Medical Accelerator in Chiba (HIMAC) at the National Institute of Radiological Sciences (NIRS), a new gas supply method has been developed for an 18 GHz ECR ion source (NIRS-HEC). A metallic target rod at a high positive potential is melted by the electron bombardment technique. The evaporated gas with a maximum flow rate of 50A/sec is supplied into the ECR plasma in case of Fe metal. (author)

Metallic vapor supplying by the electron bombardment for a metallic ion production with an ECR ion source

International Nuclear Information System (INIS)

Kitagawa, Atsushi; Sasaki, Makoto; Muramatsu, Masayuki; Jincho, Kaoru; Sasaki, Noriyuki; Sakuma, Tetsuya; Takasugi, Wataru; Yamamoto, Mitsugu

2001-01-01

To produce the metallic ion beam for the injection into the Heavy Ion Medical Accelerator in Chiba (HIMAC) at the National Institute of Radiological Sciences (NIRS), a new gas supply method has been developed for an 18 GHz ECR ion source (NIRS-HEC). A metallic target rod at a high positive potential is melted by the electron bombardment technique. The evaporated gas with a maximum flow rate of 50A/sec is supplied into the ECR plasma in case of Fe metal. (author)

Metal Exposures at three U.S. electronic scrap recycling facilities.

Science.gov (United States)

Ceballos, Diana; Beaucham, Catherine; Page, Elena

2017-06-01

Many metals found in electronic scrap are known to cause serious health effects, including but not limited to cancer and respiratory, neurologic, renal, and reproductive damage. The National Institute for Occupational Safety and Health, Centers for Disease Control and Prevention performed three health hazard evaluations at electronic scrap recycling facilities in the U.S. to characterize employee exposure to metals and recommend control strategies to reduce these exposures. We performed air, surface, and biological monitoring for metals. We found one overexposure to lead and two overexposures to cadmium. We found metals on non-production surfaces, and the skin and clothing of workers before they left work in all of the facilities. We also found some elevated blood lead levels (above 10 micrograms per deciliter), however no employees at any facility had detectable mercury in their urine or exceeded 34% of the OELs for blood or urine cadmium. This article focuses on sampling results for lead, cadmium, mercury, and indium. We provided recommendations for improving local exhaust ventilation, reducing the recirculation of potentially contaminated air, using respirators until exposures are controlled, and reducing the migration of contaminants from production to non-production areas. We also recommended ways for employees to prevent taking home metal dust by using work uniforms laundered on-site, storing personal and work items in separate lockers, and using washing facilities equipped with lead-removing cleaning products.

Electron pairing in dilute liquid metal-metal halide solutions

Energy Technology Data Exchange (ETDEWEB)

Selloni, A.; Car, R.; Parrinello, M.; Carnevali, P.

1987-09-10

Spin density functional theory is used to describe the interaction between solvated electrons in KCl in the high dilution limit. In agreement with recent calculations based on the path integral method our results for antiparallel spin predict a strong tendency to form localized bielectronic complexes. At variance with numerical path integral, our method can efficiently treat the case of parallel spins. For this case we find that electrons repel each other and localize into separate F-center-like states.

Low-dimensional molecular metals

CERN Document Server

Toyota, Naoki; Muller, Jens

2007-01-01

Assimilating research in the field of low-dimensional metals, this monograph provides an overview of the status of research on quasi-one- and two-dimensional molecular metals, describing normal-state properties, magnetic field effects, superconductivity, and the phenomena of interacting p and d electrons.

The electronic structure of vanadium monochloride cation (VCl+): Tackling the complexities of transition metal species

Science.gov (United States)

DeYonker, Nathan J.; Halfen, DeWayne T.; Allen, Wesley D.; Ziurys, Lucy M.

2014-11-01

Six electronic states (X 4Σ-, A 4Π, B 4Δ, 2Φ, 2Δ, 2Σ+) of the vanadium monochloride cation (VCl+) are described using large basis set coupled cluster theory. For the two lowest quartet states (X 4Σ- and A 4Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T0) and spectroscopic constants (re, r0, Be, B0, bar De, He, ωe, v0, αe, ωexe) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X 4Σ-), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state (2Γ) has a Te of ˜11 200 cm-1. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.

Magnetism in heavy-electron metals

International Nuclear Information System (INIS)

Ott, H.R.

1997-01-01

Originally it was believed that the presence of heavy-mass charge carriers at low temperatures in some special rare-earth or actinide compounds was simply the result of a suppression of magnetic order in these materials. Various experiments reveal, however, that magnetic order may occur from a heavy-electron state or that a heavy-electron state may also develop within a magnetically ordered materix. It turned out that pure compounds without any sign of a cooperative phase transition down to very low temperatures are rare but examples are known where microscopic experimental probes give evidence for strong magnetic correlations involving moments of much reduced magnitude (≤ 0.1μ Β ) in such cases. It apperas that electronic and magnetic inhomogeneities, both in real and reciprocal space occur which are not simply the result of chemical inhomogeneities. Long range magnetic order among strongly reduced magnetic moments seems to be a particular feature of some heavy-electron materials. Other examples show, that disorder may lead to a suppression of cooperative phase transitions and both macroscopic and microscopic physical properties indicate that conservative model calculations are not sufficient to describe the experimental observations. The main difficulty is to find a suitable theoretical approach that considers the various interactions of similar strength on an equal footing. Different examples of these various features are demonstrated and discussed. (au)

Manipulating Light with Transition Metal Clusters, Organic Dyes, and Metal Organic Frameworks

Energy Technology Data Exchange (ETDEWEB)

Ogut, Serdar [Univ. of Illinois, Chicago, IL (United States)

2017-09-11

The primary goals of our research program is to develop and apply state-of-the-art first-principles methods to predict electronic and optical properties of three systems of significant scientific and technological interest: transition metal clusters, organic dyes, and metal-organic frameworks. These systems offer great opportunities to manipulate light for a wide ranging list of energy-related scientific problems and applications. During this grant period, we focused our investigations on the development, implementation, and benchmarking of many-body Green’s function methods (GW approximation and the Bethe-Salpeter equation) to examine excited-state properties of transition metal/transition-metal-oxide clusters and organic molecules that comprise the building blocks of dyes and metal-organic frameworks.

Attosecond electron pulse trains and quantum state reconstruction in ultrafast transmission electron microscopy

Science.gov (United States)

Priebe, Katharina E.; Rathje, Christopher; Yalunin, Sergey V.; Hohage, Thorsten; Feist, Armin; Schäfer, Sascha; Ropers, Claus

2017-12-01

Ultrafast electron and X-ray imaging and spectroscopy are the basis for an ongoing revolution in the understanding of dynamical atomic-scale processes in matter. The underlying technology relies heavily on laser science for the generation and characterization of ever shorter pulses. Recent findings suggest that ultrafast electron microscopy with attosecond-structured wavefunctions may be feasible. However, such future technologies call for means to both prepare and fully analyse the corresponding free-electron quantum states. Here, we introduce a framework for the preparation, coherent manipulation and characterization of free-electron quantum states, experimentally demonstrating attosecond electron pulse trains. Phase-locked optical fields coherently control the electron wavefunction along the beam direction. We establish a new variant of quantum state tomography—`SQUIRRELS'—for free-electron ensembles. The ability to tailor and quantitatively map electron quantum states will promote the nanoscale study of electron-matter entanglement and new forms of ultrafast electron microscopy down to the attosecond regime.

X-ray spectroscopic characterization of Co(IV) and metal–metal interactions in Co₄O₄: Electronic structure contributions to the formation of high-valent states relevant to the oxygen evolution reaction

Energy Technology Data Exchange (ETDEWEB)

Hadt, Ryan G.; Hayes, Dugan; Brodsky, Casey N.; Ullman, Andrew M.; Casa, Diego M.; Upton, Mary H.; Nocera, Daniel G; Chen, Lin X.

2016-08-12

In this paper, the formation of high-valent states is a key factor in making highly active transition metal-based catalysts of the oxygen-evolving reaction (OER). These high oxidation states will be strongly influenced by the local geometric and electronic structures of the metal ion, which is difficult to study due to spectroscopically active and complex backgrounds, short lifetimes, and limited concentrations. Here, we use a wide range of complementary X-ray spectroscopies coupled to DFT calculations to study Co₄O₄ cubanes, which provide insight into the high-valent Co(IV) centers responsible for the activity of molecular and heterogeneous OER catalysts. The combination of X-ray absorption and 1s3p resonant inelastic X-ray scattering (Kβ RIXS) allow Co(IV) to be isolated and studied against a spectroscopically active Co(III) background. Co K- and L-edge X-ray absorption data allow for a detailed characterization of the 3d-manifold of effectively localized Co(IV) centers and provide a direct handle on the ligand field environment and covalency of the t_2g-based redox active molecular orbital. Kβ RIXS is also shown to provide a powerful probe of Co(IV), and specific spectral features are sensitive to the degree of oxo-mediated metal-metal coupling across Co₄O₄. Guided by the data, calculations show electron-hole delocalization can actually oppose Co(IV) formation. Computational extension of Co₄O₄ to CoM₃O₄ structures (M = redox-inactive metal) defines electronic structure contri-butions to Co(IV) formation. Redox activity is shown to be linearly related to covalency, and M(III) oxo inductive effects on Co(IV) oxo bonding can tune the covalency of high-valent sites over a large range and thereby tune E⁰ over hundreds of mVs.

Solid state and solution photoluminescence properties of a novel meso–meso-linked porphyrin dimer Schiff base ligand and its metal complexes

Energy Technology Data Exchange (ETDEWEB)

Tümer, Mehmet, E-mail: mtumer@ksu.edu.tr; Ali Güngör, S.; Raşit Çiftaslan, A.

2016-02-15

We prepared novel meso-meso linked 4-bromo-2,6-bis[5-(4-iminophenyl)-10,15,20-triphenylporphyrin]phenol (HL) and its Cu(II), Fe(III), Mn(III), Pt(II) and Zn(II) transition metal complexes. Structural characterizations of the ligand (HL) and its metal complexes were done by the spectroscopic and analytical methods. The electronic absorption and photoluminescence spectra of the ligand, its metal complexes and the metal salts used for preparing of the complexes were investigated in the solid and solution state. The emission and excitation data of the CuCl{sub 2}·2H{sub 2}O in both solid and the solution state were obsrved in the longest wavelenght. On the other hand, the emission value of the ZnCl{sub 2} salt was shown at the shortest wavelenght. The emission values of the [LCu{sub 4}Cl{sub 3}(H{sub 2}O){sub 2}]H{sub 2}O and LPt{sub 4}Cl{sub 3} complexes in the solid state are bigger than the other metal salts. The ligand and its metal complexes show the very interesting absorption spectral properties in the solid state. Metal complexes have less number Q bands in the solid state. The electrochemical properties of the ligand and its metal complexes were investigated and found that they show the reversible or irreversible redox processes at the different scan rates. Thermal properties of the compopunds were investigated in the 20–900 °C temperature range.

In which metals are high electronic excitations able to create damage?

International Nuclear Information System (INIS)

Legrand, P.; Dunlop, A.; Lesueur, D.; Lorenzelli, N.; Morillo, J.; Bouffard, S.

1992-01-01

Since a few years a certain number of results have shown that high energy deposition through electronic excitation can lead to damage creation in metallic targets. In order to test which is the right parameter favouring damage creation (high d-electrons density favouring electron-phonon coupling, various electrical conductivities, existence of different displacive phase transformations . . .) chosen metallic targets (Zr, Co, Ti, Ag, Pd, Pt, W, Ni) were irradiated on the french accelerator GANIL in Caen, at cryogenic temperatures with GeV-ions (Pb, O). In situ electrical resistance variation measurements at low temperature were achieved, followed by isochronal annealing of defects and post-X-ray observations at room temperature. This study shows that a very strong enhancement of the damage production occurs only in Zr, Ti and Co which present different allotropic phases and in particular a displacive transformation associated with soft modes in the phonon spectrum. The structure of stage I recovery of all the samples depends on the electronic stopping power

Enhanced Electron-Phonon Coupling at Metal Surfaces

Energy Technology Data Exchange (ETDEWEB)

Plummer, Ward E.

2010-08-04

The Born-Oppenheimer approximation (BOA) decouples electronic from nuclear motion, providing a focal point for most quantum mechanics textbooks. However, a multitude of important chemical, physical and biological phenomena are driven by violations of this approximation. Vibronic interactions are a necessary ingredient in any process that makes or breaks a covalent bond, for example, conventional catalysis or enzymatically delivered biological reactions. Metastable phenomena associated with defects and dopants in semiconductors, oxides, and glasses entail violation of the BOA. Charge exchange in inorganic polymers, organic slats and biological systems involves charge- induced distortions of the local structure. A classic example is conventional superconductivity, which is driven by the electron-lattice interaction. High-resolution angle-resolved photoemission experiments are yielding new insight into the microscopic origin of electron-phonon coupling (EPC) in anisotropic two-dimensional systems. Our recent surface phonon measurement on the surface of a high-Tc material clearly indicates an important momentum dependent EPC in these materials. In the last few years we have shifted our research focus from solely looking at electron phonon coupling to examining the structure/functionality relationship at the surface of complex transition metal compounds. The investigation on electron phonon coupling has allowed us to move to systems where there is coupling between the lattice, the electrons and the spin.

New trends in the optical and electronic applications of polymers containing transition-metal complexes.

Science.gov (United States)

Liu, Shu-Juan; Chen, Yang; Xu, Wen-Juan; Zhao, Qiang; Huang, Wei

2012-04-13

Polymers containing transition-metal complexes exhibit excellent optical and electronic properties, which are different from those of polymers with a pure organic skeleton and combine the advantages of both polymers and metal complexes. Hence, research about this class of polymers has attracted more and more interest in recent years. Up to now, a number of novel polymers containing transition-metal complexes have been exploited, and significant advances in their optical and electronic applications have been achieved. In this article, we summarize some new research trends in the applications of this important class of optoelectronic polymers, such as chemo/biosensors, electronic memory devices and photovoltaic devices. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Metal-Organic Frameworks as Active Materials in Electronic Sensor Devices.

Science.gov (United States)

Campbell, Michael G; Dincă, Mircea

2017-05-12

In the past decade, advances in electrically conductive metal-organic frameworks (MOFs) and MOF-based electronic devices have created new opportunities for the development of next-generation sensors. Here we review this rapidly-growing field, with a focus on the different types of device configurations that have allowed for the use of MOFs as active components of electronic sensor devices.

Electrorecycling of Critical and Value Metals from Mobile Electronics

Energy Technology Data Exchange (ETDEWEB)

Lister, Tedd E.; Wang, Peming; Anderko, Andre

2014-09-01

Mobile electronic devices such as smart phones and tablets are a significant source of valuable metals that should be recycled. Each year over a billion devices are sold world-wide and the average life is only a couple years. Value metals in phones are gold, palladium, silver, copper, cobalt and nickel. Devices now contain increasing amounts of rare earth elements (REE). In recent years the supply chain for REE has moved almost exclusively to China. They are contained in displays, speakers and vibrators within the devices. By US Department of Energy (DOE) classification, specific REEs (Nd, Dy, Eu, Tb and Y) are considered critical while others (Ce, La and Pr) are deemed near critical. Effective recycling schemes should include the recovery of these critical materials. By including more value materials in a recovery scheme, more value can be obtained by product diversification and less waste metals remains to be disposed of. REEs are mined as a group such that when specific elements become critical significantly more ore must be processed to capture the dilute but valuable critical elements. Targeted recycling of items containing the more of the less available critical materials could address their future criticality. This presentation will describe work in developing aqueous electrochemistry-based schemes for recycling metals from scrap mobile electronics. The electrorecycling process generates oxidizing agents at an anode while reducing dissolved metals at the cathode. E vs pH diagrams and metals dissolution experiments are used to assess effectiveness of various solution chemistries. Although several schemes were envisioned, a two stages process has been the focus of work: 1) initial dissolution of Cu, Sn, Ag and magnet materials using Fe+3 generated in acidic sulfate and 2) final dissolution of Pd and Au using Cl2 generated in an HCl solution. Experiments were performed using simulated metal mixtures. Both Cu and Ag were recovered at ~ 97% using Fe+3 while

Universal Quantum Criticality in the Metal-Insulator Transition of Two-Dimensional Interacting Dirac Electrons

Directory of Open Access Journals (Sweden)

Yuichi Otsuka

2016-03-01

Full Text Available The metal-insulator transition has been a subject of intense research since Mott first proposed that the metallic behavior of interacting electrons could turn to an insulating one as electron correlations increase. Here, we consider electrons with massless Dirac-like dispersion in two spatial dimensions, described by the Hubbard models on two geometrically different lattices, and perform numerically exact calculations on unprecedentedly large systems that, combined with a careful finite-size scaling analysis, allow us to explore the quantum critical behavior in the vicinity of the interaction-driven metal-insulator transition. Thereby, we find that the transition is continuous, and we determine the quantum criticality for the corresponding universality class, which is described in the continuous limit by the Gross-Neveu model, a model extensively studied in quantum field theory. Furthermore, we discuss a fluctuation-driven scenario for the metal-insulator transition in the interacting Dirac electrons: The metal-insulator transition is triggered only by the vanishing of the quasiparticle weight, not by the Dirac Fermi velocity, which instead remains finite near the transition. This important feature cannot be captured by a simple mean-field or Gutzwiller-type approximate picture but is rather consistent with the low-energy behavior of the Gross-Neveu model.

On the applicability of nearly free electron model for resistivity calculations in liquid metals

International Nuclear Information System (INIS)

Gorecki, J.; Popielawski, J.

1982-09-01

The calculations of resistivity based on the nearly free electron model are presented for many noble and transition liquid metals. The triple ion correlation is included in resistivity formula according to SCQCA approximation. Two different methods for describing the conduction band are used. The problem of applicability of the nearly free electron model for different metals is discussed. (author)

Dosimetric impact of a CT metal artefact suppression algorithm for proton, electron and photon therapies

International Nuclear Information System (INIS)

Wei Jikun; Sandison, George A; Hsi, W-C; Ringor, Michael; Lu Xiaoyi

2006-01-01

Accurate dose calculation is essential to precision radiation treatment planning and this accuracy depends upon anatomic and tissue electron density information. Modern treatment planning inhomogeneity corrections use x-ray CT images and calibrated scales of tissue CT number to electron density to provide this information. The presence of metal in the volume scanned by an x-ray CT scanner causes metal induced image artefacts that influence CT numbers and thereby introduce errors in the radiation dose distribution calculated. This paper investigates the dosimetric improvement achieved by a previously proposed x-ray CT metal artefact suppression technique when the suppressed images of a patient with bilateral hip prostheses are used in commercial treatment planning systems for proton, electron or photon therapies. For all these beam types, this clinical image and treatment planning study reveals that the target may be severely underdosed if a metal artefact-contaminated image is used for dose calculations instead of the artefact suppressed one. Of the three beam types studied, the metal artefact suppression is most important for proton therapy dose calculations, intermediate for electron therapy and least important for x-ray therapy but still significant. The study of a water phantom having a metal rod simulating a hip prosthesis indicates that CT numbers generated after image processing for metal artefact suppression are accurate and thus dose calculations based on the metal artefact suppressed images will be of high fidelity

First-principles molecular dynamics for metals

International Nuclear Information System (INIS)

Fernando, G.W.; Qian, G.; Weinert, M.; Davenport, J.W.

1989-01-01

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases

Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface

KAUST Repository

Nazir, Safdar

2011-03-29

The electronic and optical properties of the KTaO3/SrTiO3 heterointerface are analyzed by the full-potential linearized augmented plane-wave approach of density functional theory. Optimization of the atomic positions points at subordinate changes in the crystal structure and chemical bonding near the interface, which is due to a minimal lattice mismatch. The creation of metallic interface states thus is not affected by structural relaxation but can be explained by charge transfer between transition metal and oxygen atoms. It is to be expected that a charge transfer is likewise important for related interfaces such as LaAlO3/SrTiO3. The KTaO3/SrTiO3 system is ideal for disentangling the complex behavior of metallic interface states, since almost no structural relaxation takes place.

Equations of state of heavy metals: ab initio approaches; Equations d'etat des metaux lourds: approches ab initio

Energy Technology Data Exchange (ETDEWEB)

Bernard, S.; Jollet, F.; Jomard, G.; Siberchicot, B.; Torrent, M.; Zerah, G.; Amadon, B.; Bouchet, J.; Richard, N.; Robert, G. [CEA Bruyeres-le-Chatel, 91 (France)

2005-07-01

The determination of equations of states of heavy metals through ab initio calculation, i.e. without any adjustable parameter, allows to access to pressure and temperature thermodynamic conditions sometimes inaccessible to experiment. To perform such calculations, density functional theory (DFT) is a good starting point: when electronic densities are homogeneous enough, the local density approximation (LDA) remarkably accounts for thermodynamic properties of heavy metals, such as tantalum, or the light actinides, as well for static properties - equilibrium volume, elastic constants - as for dynamical quantities like phonon spectra. For heavier elements, like neptunium or plutonium, relativistic effects and strong electronic interactions must be taken into account, which requires more sophisticated theoretical approaches. (authors)

Electronic and atomic structure at metal-oxide heterointerfaces

Energy Technology Data Exchange (ETDEWEB)

Schlueter, Christoph Friedrich

2013-07-01

The results of a series of investigations on modern oxide materials using hard X-ray photoelectron spectroscopy (HAXPES) combined with the X-ray standing wave (XSW) method are described in this thesis. The combination of hard X-ray photoelectron spectroscopy and X-ray standing waves enables the electronic structure to be measured with a spatial resolution in the picometer range. Under suitable preparation conditions, a quasi two-dimensional electron gas (2DEG) is formed at the heterointerfaces of strontium titanate (SrTiO{sub 3}) with polar oxides, such as lanthanum aluminate (LaAlO{sub 3}) or lanthanum gallate (LaGaO{sub 3}). Samples were grown at the ESRF and in Naples and surface X-ray diffraction confirmed the excellent epitaxial quality of the films. The XSW-method was used to reconstruct images of the structure of LaAlO{sub 3} layers in real space. These images give evidence of distortions in the LaAlO{sub 3} structure which facilitate the compensation of the potential differences. Furthermore, XSW/HAXPES measurements permit the Ti and Sr,O contributions to the 2DEG close to the Fermi level to be identified unambiguously. The analysis shows that the 3d band crosses the Fermi level and that some density of states is associated with oxygen vacancies. Superlattices of SrTiO{sub 3} with polar calcium cuprate (CaCuO{sub 2}) were investigated by HAXPES. Similar to the case of SrTiO{sub 3}/LaAlO{sub 3}, the polarity of CaCuO{sub 2} should lead to a diverging surface potential. The core level spectra from Ca, Sr, and Ti show that there is a redistribution mechanism for oxygen which compensates the potential differences. When the oxygen concentration is enhanced these superstructures become superconducting (T{sub C} = 40 K). The increased oxidation of the superconducting material is revealed by the additional components in the core level spectra of the metal atoms and in the appearance of a new screening channel in Cu 2p core level spectra, which signals the hole

Spin-polarized spin-orbit-split quantum-well states in a metal film

Energy Technology Data Exchange (ETDEWEB)

Varykhalov, Andrei; Sanchez-Barriga, Jaime; Gudat, Wolfgang; Eberhardt, Wolfgang; Rader, Oliver [BESSY Berlin (Germany); Shikin, Alexander M. [St. Petersburg State University (Russian Federation)

2008-07-01

Elements with high atomic number Z lead to a large spin-orbit coupling. Such materials can be used to create spin-polarized electronic states without the presence of a ferromagnet or an external magnetic field if the solid exhibits an inversion asymmetry. We create large spin-orbit splittings using a tungsten crystal as substrate and break the structural inversion symmetry through deposition of a gold quantum film. Using spin- and angle-resolved photoelectron spectroscopy, it is demonstrated that quantum-well states forming in the gold film are spin-orbit split and spin polarized up to a thickness of at least 10 atomic layers. This is a considerable progress as compared to the current literature which reports spin-orbit split states at metal surfaces which are either pure or covered by at most a monoatomic layer of adsorbates.

Laser photoelectron spectroscopy of MnH - 2, FeH - 2, CoH - 2, and NiH - 2: Determination of the electron affinities for the metal dihydrides

Science.gov (United States)

Miller, Amy E. S.; Feigerle, C. S.; Lineberger, W. C.

1986-04-01

The laser photoelectron spectra of MnH-2, FeH-2, CoH-2, and NiH-2 and the analogous deuterides are reported. Lack of vibrational structure in the spectra suggests that all of the dihydrides and their negative ions have linear geometries, and that the transitions observed in the spectra are due to the loss of nonbonding d electrons. The electron affinities for the metal dihydrides are determined to be 0.444±0.016 eV for MnH2, 1.049±0.014 eV for FeH2, 1.450±0.014 eV for CoH2, and 1.934±0.008 eV for NiH2. Electronic excitation energies are provided for excited states of FeH2, CoH2, and NiH2. Electron affinities and electronic excitation energies for the dideuterides are also reported. A limit on the electron affinity of CrH2 of ≥2.5 eV is determined. The electron affinities of the dihydrides directly correlate with the electron affinities of the high-spin states of the monohydrides, and with the electron affinities of the metal atoms. These results are in agreement with a qualitative model developed for bonding in the monohydrides.

Inkjet printing metals on flexible materials for plastic and paper electronics

DEFF Research Database (Denmark)

Al-Shamery, K.; Raut, N. C.

2018-01-01

Inorganic printed electronics is now recognized as an area of tremendous commercial, potential and technical progress. Many research groups are actively involved worldwide in developing metal nanoparticle inks and precursors for printing inorganic/organic materials using different printing....... Besides some examples demonstrating aspects on ink formulation via patterning solid surfaces such as glass and silicon oxide, special emphasis will be placed on compatibility for usage in plastic and paper electronics. Printing of nanoparticles of copper, silver, gold etc. will be discussed...... and will be compared to printing of a variety of metal-organic precursor inks. Finally, a brief account on exemplary applications using the printed inorganic nanoparticles/materials is provided....

Metal-insulator transitions

Science.gov (United States)

Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori

1998-10-01

Metal-insulator transitions are accompanied by huge resistivity changes, even over tens of orders of magnitude, and are widely observed in condensed-matter systems. This article presents the observations and current understanding of the metal-insulator transition with a pedagogical introduction to the subject. Especially important are the transitions driven by correlation effects associated with the electron-electron interaction. The insulating phase caused by the correlation effects is categorized as the Mott Insulator. Near the transition point the metallic state shows fluctuations and orderings in the spin, charge, and orbital degrees of freedom. The properties of these metals are frequently quite different from those of ordinary metals, as measured by transport, optical, and magnetic probes. The review first describes theoretical approaches to the unusual metallic states and to the metal-insulator transition. The Fermi-liquid theory treats the correlations that can be adiabatically connected with the noninteracting picture. Strong-coupling models that do not require Fermi-liquid behavior have also been developed. Much work has also been done on the scaling theory of the transition. A central issue for this review is the evaluation of these approaches in simple theoretical systems such as the Hubbard model and t-J models. Another key issue is strong competition among various orderings as in the interplay of spin and orbital fluctuations. Experimentally, the unusual properties of the metallic state near the insulating transition have been most extensively studied in d-electron systems. In particular, there is revived interest in transition-metal oxides, motivated by the epoch-making findings of high-temperature superconductivity in cuprates and colossal magnetoresistance in manganites. The article reviews the rich phenomena of anomalous metallicity, taking as examples Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Ru compounds. The diverse phenomena include strong spin and

Electron-doping by hydrogen in transition-metal dichalcogenides

Science.gov (United States)

Oh, Sehoon; Im, Seongil; Choi, Hyoung Joon

Using first-principles calculations, we investigate the atomic and electronic structures of 2H-phase transition-metal dichalcogenides (TMDC), 2H-MX2, with and without defects, where M is Mo or W and X is S, Se or Te. We find that doping of atomic hydrogen on 2H-MX2 induces electron doping in the conduction band. To understand the mechanism of this electron doping, we analyze the electronic structures with and without impurities. We also calculate the diffusion energy barrier to discuss the spatial stability of the doping. Based on these results, we suggest a possible way to fabricate elaborately-patterned circuits by modulating the carrier type of 2H-MoTe2. We also discuss possible applications of this doping in designing nano-devices. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2016-C3-0052).

Observation of Electronic Raman Scattering in Metallic Carbon Nanotubes

Czech Academy of Sciences Publication Activity Database

Farhat, H.; Berciaud, S.; Kalbáč, Martin; Saito, R.; Heinz, T. F.; Dresselhaus, M. S.; Kong, J.

2011-01-01

Roč. 107, č. 15 (2011), s. 157401 ISSN 0031-9007 R&D Projects: GA MŠk ME09060 Institutional research plan: CEZ:AV0Z40400503 Keywords : spectroscopy * electronic Raman scattering * metallic carbon nanotubes Subject RIV: CG - Electrochemistry Impact factor: 7.370, year: 2011

Test-beds for molecular electronics: metal-molecules-metal junctions based on Hg electrodes.

Science.gov (United States)

Simeone, Felice Carlo; Rampi, Maria Anita

2010-01-01

Junctions based on mesoscopic Hg electrodes are used to characterize the electrical properties of the organic molecules organized in self-assembled monolayers (SAMs). The junctions M-SAM//SAM-Hg are formed by one electrode based on metals (M) such as Hg, Ag, Au, covered by a SAM, and by a second electrode always formed by a Hg drop carrying also a SAM. The electrodes, brought together by using a micromanipulator, sandwich SAMs of different nature at the contact area (approximately = 0.7 microm2). The high versatility of the system allows a series of both electrical and electrochemical junctions to be assembled and characterized: (i) The compliant nature of the Hg electrodes allows incorporation into the junction and measurement of the electrical behavior of a large number of molecular systems and correlation of their electronic structure to the electrical behavior; (ii) by functionalizing both electrodes with SAMs exposing different functional groups, X and Y, it is possible to compare the rate of electron transfer through different X...Y molecular interactions; (iii) when the junction incorporates one of the electrode formed by a semitransparent film of Au, it allows electrical measurements under irradiation of the sandwiched SAMs. In this case the junction behaves as a photoswitch; iv) incorporation of redox centres with low lying, easily reachable energy levels, provides electron stations as indicated by the hopping mechanism dominating the current flow; (v) electrochemical junctions incorporating redox centres by both covalent and electrostatic interactions permit control of the potential of the electrodes with respect to that of the redox state by means of an external reference electrode. Both these junctions show an electrical behavior similar to that of conventional diodes, even though the mechanism generating the current flow is different. These systems, demonstrating high mechanical stability and reproducibility, easy assembly, and a wide variety of

Contribution to a research on electron beam welding of metals

International Nuclear Information System (INIS)

Stohr, J.

1964-03-01

The electron beam welding of metals is performed by the travelling of the focusing point along the junction of two pieces to be connected. Welding parameters are the electron gun power W, the value of the electron impact surface S, the welding speed s. From the beginning of our research in 1954, the preponderant part played by specific power W/s on the shape of the welded zone and the penetrating depth, became evident. A more methodical research has been undertaken in the laboratories of C.E.N. under the patronage of Professor CHAUDRON, in order to define in a better way the importance of the different welding parameters and to determine their influence on the metallurgical qualities of welded assemblies. This research induced us to define an electron gun adapted as well as possible to the performance of weldings, not only from the point of view of behaviour, especially during the passage from the atmospheric to a low pressure at 10 -5 Torr, necessary for the carrying out of a welding, but also from the point of view of adjustment conveniences of the different welding parameters, indispensable to the intended research work. The variations of welding parameters show that the shape of the molten zone turns from a circle segment to that of a very high triangle, which implies a continual change of the mode of heat transmission. Tests have been made, in order to confirm this way of looking, especially in order to achieve isotherms in dynamic operating and also the comparison of these isotherms with that recorded while using a method of argon arc welding. The thermal balance of energy supplied to the part, the necessary welding energy, and the energy loss (through conduction, radiation and evaporation) has also been established. These results proved that almost the whole of energy has been used for melting, that the different losses are negligible and that heat transmission can not occur by thermal conduction through the part during 'welding' time, when operating under

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

Energy Technology Data Exchange (ETDEWEB)

Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)

2015-01-15

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.

Magnetic Ground State Properties of Transition Metals

DEFF Research Database (Denmark)

Andersen, O. K.; Madsen, J.; Poulsen, U. K.

1977-01-01

We review a simple one-electron theory of the magnetic and cohesive properties of ferro- and nearly ferromagnetic transition metals at 0 K. The theory is based on the density functional formalism, it makes use of the local spin density and atomic sphere approximations and it may, with further app...

Long Spin-Relaxation Times in a Transition-Metal Atom in Direct Contact to a Metal Substrate.

Science.gov (United States)

Hermenau, Jan; Ternes, Markus; Steinbrecher, Manuel; Wiesendanger, Roland; Wiebe, Jens

2018-03-14

Long spin-relaxation times are a prerequisite for the use of spins in data storage or nanospintronics technologies. An atomic-scale solid-state realization of such a system is the spin of a transition-metal atom adsorbed on a suitable substrate. For the case of a metallic substrate, which enables the direct addressing of the spin by conduction electrons, the experimentally measured lifetimes reported to date are on the order of only hundreds of femtoseconds. Here, we show that the spin states of iron atoms adsorbed directly on a conductive platinum substrate have a surprisingly long spin-relaxation time in the nanosecond regime, which is comparable to that of a transition metal atom decoupled from the substrate electrons by a thin decoupling layer. The combination of long spin-relaxation times and strong coupling to conduction electrons implies the possibility to use flexible coupling schemes to process the spin information.

Surface-electronic-state effects in electron emission from the Be(0001) surface

International Nuclear Information System (INIS)

Archubi, C. D.; Gravielle, M. S.; Silkin, V. M.

2011-01-01

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Surface-electronic-state effects in electron emission from the Be(0001) surface

Energy Technology Data Exchange (ETDEWEB)

Archubi, C. D. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Gravielle, M. S. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires (Argentina); Silkin, V. M. [Donostia International Physics Center, E-20018 San Sebastian (Spain); Departamento de Fisica de Materiales, Facultad de Ciencias Quimicas, Universidad del Pais Vasco, Apartado 1072, E-20080 San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao (Spain)

2011-07-15

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Coupled Optical Tamm States in a Planar Dielectric Mirror Structure Containing a Thin Metal Film

International Nuclear Information System (INIS)

Zhou Hai-Chun; Yang Guang; Lu Pei-Xiang; Wang Kai; Long Hua

2012-01-01

The coupling between two optical Tamm states (OTSs) with the same eigenenergy is numerically investigated in a planar dielectric mirror structure containing a thin metal film. The reflectivity map in this structure at normal incidence is obtained by applying the transfer matrix method. Two splitting branches appear in the photonic bandgap region when both adjacent dielectric layers of metal film are properly set. The splitting energy of two branches strongly depends on the thickness of the metal film. According to the electric field distribution in this structure, it is found that the high-energy branch corresponds to the antisymmetric coupling between two OTSs, while the low-energy branch is associated with the symmetric coupling between two OTSs. Moreover, the optical difference frequency of two branches is located in a broad terahertz region. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Structure and electronic properties of ordered binay thin-film compounds of rare earths with transition metals

International Nuclear Information System (INIS)

Schneider, W.

2004-01-01

The present thesis deals with preparation of structurally ordered thin-film compounds of the rare-earths Ce and Dy with the transition metals Pd, Rh, and Ni as well as with investigations of their crystalline and electronic structures. Typically 10 nm-thick films were grown in-situ by deposition of the rare-earth metals onto single crystalline transitionmetal substrates or alternatively by codeposition of both constituents onto a W(110) single crystal. In both cases deposition was followed by short-term annealing at temperatures of 400-1000 C to achieve crystalline order. The latter was analyzed by means of low-energy electron-diffraction (LEED) and evaluated on the basis of a simple kinematic theory. The electronic structure was investigated by means of angle-resolved photoemission (ARPES), partially exploiting synchrotron radiation from BESSY. The studies concentrate mainly on the behavior of the valence bands as a function of structure and composition of the thin films, particularly under consideration of surface phenomena. Measured energy dispersions were compared with results of LDA-LCAO calculations performed in the framework of this thesis. Observed shifts of the energy bands by up to 1 eV are attributed in the light of a simple model to incomplete screening of the photoemission final states. (orig.)

Radiation-induced processes in the metallic powders after electron and gamma-radiation

International Nuclear Information System (INIS)

Zajkin, Yu.A.; Aliev, B.A.

2001-01-01

In the work the quantitative assessments for conditions both healing and growth of micropores in metal volume and surface layers have been made. Taking into account of these rules is important at a choice of radiation processing conditions for fine-disperse powders characterizing with increased porosity. Numerical evaluation shows, that under irradiation of a metals by electrons with energy 2 MeV and electron current density about 1 μA/cm 2 within 300-400 K temperature range the optimal doses for the micropores healing make up a several Mrad. Further increase of dose could lead to formation of pores in the crystal volume. Principal conclusions about radiation porosity development character of metallic particles surface layers one can make from analysis of the point defects distribution near surface and computing of radiation-induced diffusion coefficients

Water soluble and metal-containing electron beam resist poly(sodium 4-styrenesulfonate)

International Nuclear Information System (INIS)

Abbas, Arwa Saud; Alqarni, Sondos; Shokouhi, Babak Baradaran; Yavuz, Mustafa; Cui, Bo

2014-01-01

Popular electron beam resists such as PMMA, ZEP and HSQ all use solvent or base solutions for processing, which may attack the sub-layers or substrate that are made out of organic semiconducting materials. In this study we show that water soluble poly(sodium 4-styrenesulfonate), or sodium PSS, can be used as a negative electron beam resist developed in water. Moreover, since PSS contains metal sodium, its dry etching resistance is much higher than PMMA. It is notable that sodium PSS’s sensitivity and contrast is still far inferior to organic resists such as PMMA, thus it is not suitable for patterning dense and high-resolution structures. Nevertheless, feature size down to 40 nm was achieved for sparse patterns. Lastly, using very low energy (here 2 keV) electron beam lithography and liftoff process using water only, patterning of metal layer on an organic conductive material P3HT was achieved. The metallization of an organic conducting material may find applications in organic semiconductor devices such as OLED. (paper)

Solid-state physics for electronics

CERN Document Server

Moliton, Andre

2009-01-01

Describing the fundamental physical properties of materials used in electronics, the thorough coverage of this book will facilitate an understanding of the technological processes used in the fabrication of electronic and photonic devices. The book opens with an introduction to the basic applied physics of simple electronic states and energy levels. Silicon and copper, the building blocks for many electronic devices, are used as examples. Next, more advanced theories are developed to better account for the electronic and optical behavior of ordered materials, such as diamond, and disordered ma

Modification of dielectric function and electronic structure of the alloys at the phase transformation amorphous-crystalline state

International Nuclear Information System (INIS)

Belij, M.U.; Poperenko, L.V.; Shajkevich, I.A.; Karpusha, V.D.; Kravets, V.G.

1989-01-01

The relation between the features of the optical spectrum and the electronic structure parameters for non-crystalline nickel- and iron-based alloys is not yet precisely found. Therefore the main purpose of the study consists in investigation of the basic metal band structure modification at metalloid alloying. The density of electron states N(E) and structural parameters of amorphous alloys nickel-M, iron-M, Fe-TM-M (M - metalloid B,Si,C; TM - transition metal 3d (Ti,V,Cr,Mn,Co,Ni), 4d (Nb,Mo), 5d (Hf,Ta,W) and their transformation changes from amorphous (AS) to crystalline state (CS) have been determined. The methods of ellipsometry, Auger-spectroscopy and X-ray absorption spectroscopy are used. The function N(E) of the Ni- and Fe-based alloys has shown 4 density-of-states peaks, one of them located above the Fermi level E F and the others - below it. The observed features of the absorbed spectra of Ni-M (M = B,P) are related both to the interband transition from the levels falling into the occupied peaks of N(E) to the levels at E F , and to the 1-peak-states. When B increases the distance between 1-peak and E F decreases. With introduction of the TM atoms into Fe-B the impurities states related to them are formed above E F . From the X-ray data the cluster with nonhomogeneous electronic density for FeBSi (7.0 nm) and FeNbBSi (7.0 and 4.2 nm along and transverse to foil respectively) are estimated. The frequencies of relaxation and plasma oscillations are also calculated. (author)

Metal/Polymer Based Stretchable Antenna for Constant Frequency Far-Field Communication in Wearable Electronics

KAUST Repository

Hussain, Aftab M.

2015-10-06

Body integrated wearable electronics can be used for advanced health monitoring, security, and wellness. Due to the complex, asymmetric surface of human body and atypical motion such as stretching in elbow, finger joints, wrist, knee, ankle, etc. electronics integrated to body need to be physically flexible, conforming, and stretchable. In that context, state-of-the-art electronics are unusable due to their bulky, rigid, and brittle framework. Therefore, it is critical to develop stretchable electronics which can physically stretch to absorb the strain associated with body movements. While research in stretchable electronics has started to gain momentum, a stretchable antenna which can perform far-field communications and can operate at constant frequency, such that physical shape modulation will not compromise its functionality, is yet to be realized. Here, a stretchable antenna is shown, using a low-cost metal (copper) on flexible polymeric platform, which functions at constant frequency of 2.45 GHz, for far-field applications. While mounted on a stretchable fabric worn by a human subject, the fabricated antenna communicated at a distance of 80 m with 1.25 mW transmitted power. This work shows an integration strategy from compact antenna design to its practical experimentation for enhanced data communication capability in future generation wearable electronics.

Chemical potential pinning due to equilibrium electron transfer at metal/C{sub 60}-doped polymer interfaces

Energy Technology Data Exchange (ETDEWEB)

Heller, C.M.; Campbell, I.H.; Smith, D.L. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Barashkov, N.N.; Ferraris, J.P. [The University of Texas at Dallas, Richardson, Texas 75080 (United States)

1997-04-01

We report electroabsorption measurements of the built-in electrostatic potential in metal/C{sub 60}-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C{sub 60} molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C{sub 60}-doped poly[2-methoxy, 5-(2{sup {prime}}-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C{sub 60}-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C{sub 60} molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C{sub 60} and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C{sub 60} in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV. {copyright} {ital 1997 American Institute of Physics.}

Electron localization, polarons and clustered states in manganites

International Nuclear Information System (INIS)

Mannella, N.

2004-01-01

Full text: A recent multi-spectroscopic study of prototypical colossal magnetoresistance (CMR) compounds La 1-x Sr x MnO 3 (LSMO, x = 0.3, 0.4) using photoemission (PE), x-ray absorption (XAS), x-ray emission (XES) and extended x-ray absorption e structure (EXAFS) has exposed a dramatic change in the electronic structure on crossing the ferromagnetic-to-paramagnetic transition temperature (T C ). In particular, this investigation revealed an increase of the Mn magnetic moment by ca. 1 Bohr magneton and charge transfer to the Mn atom on crossing T C concomitant with the presence of Jahn-Teller distortions, thus providing direct evidence of lattice polaron formation. These results thus challenge the belief of some authors that the LSMO compounds are canonical double-exchange (DE) systems in which polaron formation is unimportant, and thus help to unify the theoretical description of the CMR oxides. The relationship of these data to other recent work suggesting electron localization, polarons and phase separation, along with additional measurements of magnetic susceptibility indicating the formation of ferromagnetic clusters in the metallic paramagnetic state above T C will be discussed

The ion-electron correlation function in liquid metals

International Nuclear Information System (INIS)

Takeda, S.; Tamaki, S.; Waseda, Y.

1985-01-01

The structure factors of liquid Zn at 723 K, Sn at 523 K and Bi at 573 K have been determined by neutron diffraction with sufficient accuracy and compared with those of X-ray diffraction. A remarkable difference in the structural information between the two methods is clearly found around the first peak region as well as in the slightly varied peak positions, and it is apparently larger than the experimental errors. With these facts in mind, a new method evaluating the ion-electron correlation function in liquid metals has been proposed by using the measured structural data of X-rays and neutrons, with the help of theoretical values of the electron-electron correlation function by he Utsumi-Ichimaru scheme. This method has been applied to liquid Zn, Sn and Bi, and the radial distribution function of valence electrons around an ion has been estimated, from which the ionic radius and the schematic diagram of the electron distribution map are obtained. The ionic radii evaluated in this work have been found to agree well with those proposed by Pauling. (author)

Band-gap-confinement and image-state-recapture effects in the survival of anions scattered from metal surfaces

International Nuclear Information System (INIS)

Schmitz, Andrew; Shaw, John; Chakraborty, Himadri S.; Thumm, Uwe

2010-01-01

The resonant charge transfer process in the collision of hydrogen anions with metal surfaces is described within a single-active-electron wave-packet propagation method. The ion-survival probability is found to be strongly enhanced at two different surface-specific perpendicular velocities of the ion. It is shown that, while the low-velocity enhancement is induced from a dynamical confinement of the ion level inside the band gap, the high-velocity enhancement is due to electron recapture from transiently populated image states. Results are presented for Li(110), Cu(111), and Pd(111) surfaces.

Metal non-metal transitions in doped semiconductors

International Nuclear Information System (INIS)

Brezini, A.

1989-12-01

A disordered Hubbard model with diagonal disorder is used to examine the electron localization effects associated with both disorder and electron-electron interaction. Extensive results are reported on the ground state properties and compared with other theories. In particular two regimes are observed; when the electron-electron interaction U is greater than the disorder parameter and when is smaller. Furthermore the effect of including conduction-band minima into the calculation of metal-insulator transitions in doped Si and Ge is investigated with use of Berggren approach. Good agreement with experiments are found when both disorder and interactions are included. (author). 37 refs, 7 figs, 3 tabs

States of the electron in hydrocarbon liquids

International Nuclear Information System (INIS)

Mozumder, A.

2005-01-01

Some features of the stationary and dynamic states of the electron are critically examined. Outline of a quantum mechanical description of electron thermalization is attempted qualitatively. The effects of both the mean free path and the reaction inefficiency on electron-ion geminate escape probability are investigated by a recently developed Metropolis method. The trapped state is interpreted in terms of Anderson localization, yielding an approximate number of molecules interacting with the trapped electron

Size-dependent electronic properties of metal nanostructures

Indian Academy of Sciences (India)

Table of contents. Size-dependent electronic properties of metal nanostructures · Slide 2 · Slide 3 · Slide 4 · Slide 5 · Slide 6 · Slide 7 · Slide 8 · Slide 9 · Slide 10 · Slide 11 · Slide 12 · Slide 13 · Slide 14 · Slide 15 · Slide 16 · Slide 17 · Slide 18 · Slide 19 · Nanocrystalline film at liquid-liquid interface · Slide 21 · Slide 22.

Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

Science.gov (United States)

Aarons, Jolyon; Skylaris, Chris-Kriton

2018-02-01

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-scaling DFT methods should be possible by taking advantage of this decay. Here we present a method for DFT calculations at finite electronic temperature for metallic systems which is effectively linear-scaling (O(N)). Our method generates the elements of the one-particle density matrix and also finds the required chemical potential and electronic entropy using polynomial expansions. A fixed expansion length is always employed to generate the density matrix, without any loss in accuracy by the application of a high electronic temperature followed by successive steps of temperature reduction until the desired (low) temperature density matrix is obtained. We have implemented this method in the ONETEP linear-scaling (for insulators) DFT code which employs local orbitals that are optimised in situ. By making use of the sparse matrix machinery of ONETEP, our method exploits the sparsity of Hamiltonian and density matrices to perform calculations on metallic systems with computational cost that increases asymptotically linearly with the number of atoms. We demonstrate the linear-scaling computational cost of our method with calculation times on palladium nanoparticles with up to ˜13 000 atoms.

Metallic Interface Emerging at Magnetic Domain Wall of Antiferromagnetic Insulator: Fate of Extinct Weyl Electrons

Directory of Open Access Journals (Sweden)

Youhei Yamaji

2014-05-01

Full Text Available Topological insulators, in contrast to ordinary semiconductors, accompany protected metallic surfaces described by Dirac-type fermions. Here, we theoretically show that another emergent two-dimensional metal embedded in the bulk insulator is realized at a magnetic domain wall. The domain wall has long been studied as an ingredient of both old-fashioned and leading-edge spintronics. The domain wall here, as an interface of seemingly trivial antiferromagnetic insulators, emergently realizes a functional interface preserved by zero modes with robust two-dimensional Fermi surfaces, where pyrochlore iridium oxides proposed to host the condensed-matter realization of Weyl fermions offer such examples at low temperatures. The existence of in-gap states that are pinned at domain walls, theoretically resembling spin or charge solitons in polyacetylene, and protected as the edges of hidden one-dimensional weak Chern insulators characterized by a zero-dimensional class-A topological invariant, solves experimental puzzles observed in R_{2}Ir_{2}O_{7} with rare-earth elements R. The domain wall realizes a novel quantum confinement of electrons and embosses a net uniform magnetization that enables magnetic control of electronic interface transports beyond the semiconductor paradigm.

Electronic and interface state density properties of Cu/n-Si MIS-type diode

Energy Technology Data Exchange (ETDEWEB)

Yakuphanoglu, Fahrettin [Physics Department, Firat University, Elazig 23169 (Turkey)]. E-mail: fyhanoglu@firat.edu.tr

2007-05-01

Electronic and interface-state density properties of the Cu/n-Si diode were investigated by current-voltage and capacitance-voltage (C-V) analyses. The electronic parameters such as barrier height, ideality factor and series resistance of the diode were determined by performing different plots. The barrier height, ideality factor and series resistance values of the diode were found to be 0.69 eV, 5.31 and 7.63 k{omega}, respectively. The obtained ideality factor confirms that the Cu/n-Si device has a metal-insulator-semiconductor (MIS) configuration. The conductance mechanism of the Cu/n-Si diode is in agreement with typical of hopping conduction in polycrystalline and amorphous materials. The interface state density of the diode was found to vary from 1.45x10{sup 13} (eV{sup -1} cm{sup 2}) at E {sub C}-0.45 eV to 0.88x10{sup 13} (eV{sup -1} cm{sup 2}) at E {sub C}-0.66 eV.

Non-quasiparticle states in a half-metallic ferromagnet with antiferromagnetic s-d(f) interaction.

Science.gov (United States)

Irkhin, V Yu

2015-04-22

Non-quasiparticle (incoherent) states which play an important role in the electronic structure of half-metallic ferromagnets (HMF) are investigated consistently in the case of antiferromagnetic s-d(f) exchange interaction. Their appropriate description in the limit of strong correlations requires a rearrangement of perturbation series in comparison with the usual Dyson equation. This consideration provides a solution of the Kondo problem in the HMF case and can be important for first-principle HMF calculations performed earlier for ferromagnetic s-d(f) interaction.

Quinonoid metal complexes: toward molecular switches.

Science.gov (United States)

Dei, Andrea; Gatteschi, Dante; Sangregorio, Claudio; Sorace, Lorenzo

2004-11-01

The peculiar redox-active character of quinonoid metal complexes makes them extremely appealing to design materials of potential technological interest. We show here how the tuning of the properties of these systems can be pursued by using appropriate molecular synthetic techniques. In particular, we focus our attention on metal polyoxolene complexes exhibiting intramolecular electron transfer processes involving either the ligand and the metal ion or the two dioxolene moieties of a properly designed ligand thus inducing electronic bistability. The transition between the two metastable electronic states can be induced by different external stimuli such as temperature, pressure, light, or pH suggesting the use of these systems for molecular switches.

Charge state of ions scattered by metal surface

International Nuclear Information System (INIS)

Kishinevsky, L.M.; Parilis, E.S.; Verleger, V.K.

1976-01-01

A model for description of charge distributions for scattering of heavy ions in the keV region, on metal surfaces developing and improving the method of Van der Weg and Bierman, and taking into account the connection between the ion charge state and scattering kinematics, is proposed. It is shown that multiple charged particles come from ions with a vacancy in the inner shell while the outer shell vacancies give only single charged ions and neutrals. The approximately linear increase of degree of ionization with normal velocity, and the non-monotonic charge dependence of the energy spectrum established by Chicherov and Buck et al is explained by considering irreversible neutralization in the depth of the metal, taking into account the connection of the charge state with the shape of trajectory and its location relative to the metal surface. The dependence of charge state on surface structure is discussed. Some new experiments are proposed. (author)

Toward control of the metal-organic interfacial electronic structure in molecular electronics: a first-principles study on self-assembled monolayers of pi-conjugated molecules on noble metals.

Science.gov (United States)

Heimel, Georg; Romaner, Lorenz; Zojer, Egbert; Brédas, Jean-Luc

2007-04-01

Self-assembled monolayers (SAMs) of organic molecules provide an important tool to tune the work function of electrodes in plastic electronics and significantly improve device performance. Also, the energetic alignment of the frontier molecular orbitals in the SAM with the Fermi energy of a metal electrode dominates charge transport in single-molecule devices. On the basis of first-principles calculations on SAMs of pi-conjugated molecules on noble metals, we provide a detailed description of the mechanisms that give rise to and intrinsically link these interfacial phenomena at the atomic level. The docking chemistry on the metal side of the SAM determines the level alignment, while chemical modifications on the far side provide an additional, independent handle to modify the substrate work function; both aspects can be tuned over several eV. The comprehensive picture established in this work provides valuable guidelines for controlling charge-carrier injection in organic electronics and current-voltage characteristics in single-molecule devices.

Plasmon tsunamis on metallic nanoclusters.

Science.gov (United States)

Lucas, A A; Sunjic, M

2012-03-14

A model is constructed to describe inelastic scattering events accompanying electron capture by a highly charged ion flying by a metallic nanosphere. The electronic energy liberated by an electron leaving the Fermi level of the metal and dropping into a deep Rydberg state of the ion is used to increase the ion kinetic energy and, simultaneously, to excite multiple surface plasmons around the positively charged hole left behind on the metal sphere. This tsunami-like phenomenon manifests itself as periodic oscillations in the kinetic energy gain spectrum of the ion. The theory developed here extends our previous treatment (Lucas et al 2011 New J. Phys. 13 013034) of the Ar(q+)/C(60) charge exchange system. We provide an analysis of how the individual multipolar surface plasmons of the metallic sphere contribute to the formation of the oscillatory gain spectrum. Gain spectra showing characteristic, tsunami-like oscillations are simulated for Ar(15+) ions capturing one electron in distant collisions with Al and Na nanoclusters.

Study of the electronic properties of organic molecules within a metal-molecule-metal junction

International Nuclear Information System (INIS)

Lambert, Mathieu

2003-01-01

This ph-D thesis is about electronic transport through organic molecules inserted in a metal molecule-metal junction. We describe first a simple process to prepare sub-3 nm gaps by controllable breakage (under an electrical stress) of gold wires lithographed on a SiO 2 Si substrate at low temperature (4.2 K). We show that the involved mechanism is thermally assisted electromigration. We observe that current-voltage (I-V) characteristics of resulting electrodes are stable up to ∼5 V. which gives access to the well-known Fowler-Nordheim regime in the I-V, allowing an accurate characterisation of the gap size. The average gap is found lo be between 1.5 nm in width and 2.5 eV in height. Molecules and nanoparticles have then been inserted in the junction in the case of nanoparticles for example. The resulting IV clearly shows the suppression of electrical current at low bias known as Coulomb blockade. Characteristic of single-electron tunnelling through nanometer-sized structures, finally we fabricated a single-electron tunneling device based on Au nanoparticles connected to the electrodes via terthiophene (T3) molecule. We use the silicon substrate, separated from the planar structure by a silicon oxide of 200 nm, as an electrostatic gate and observed clear current modulation with possible signature of the transport properties of the terthiophene molecules. (author) [fr

Ultrafast electron dynamics at alkali/ice structures adsorbed on a metal surface

International Nuclear Information System (INIS)

Meyer, Michael

2011-01-01

The goal of this work is to study the interaction between excess electrons in water ice structures adsorbed on metal surfaces and other charged or neutral species, like alkali ions, or chemically reactive molecules, like chlorofluorocarbons (CFC), respectively. The excess electrons in the ice can interact with the ions directly or indirectly via the hydrogen bonded water molecules. In both cases the presence of the alkali influences the population, localization, and lifetime of electronic states of excess electrons in the ice adlayer. These properties are of great relevance when considering the highly reactive character of the excess electrons, which can mediate chemical reactions by dissociative electron attachment (DEA). The influence of alkali adsorption on electron solvation and transfer dynamics in ice structures is investigated for two types of adsorption configurations using femtosecond time-resolved two-photon photoelectron spectroscopy. In the first system alkali atoms are coadsorbed on top of a wetting amorphous ice film adsorbed on Cu(111). At temperatures between 60 and 100 K alkali adsorption leads to the formation of positively charged alkali ions at the ice/vacuum interface. The interaction between the alkali ions at the surface and the dipole moments of the surrounding water molecules results in a reorientation of the water molecules. As a consequence new electron trapping sites, i.e. at local potential minima, are formed. Photoinjection of excess electrons into these alkali-ion covered amorphous ice layers, results in the trapping of a solvated electron at an alkali-ion/water complex. In contrast to solvation in pure amorphous ice films, where the electrons are located in the bulk of the ice layer, solvated electrons at alkali-ion/water complexes are located at the ice/vacuum interface. They exhibit lifetimes of several picoseconds and show a fast energetic stabilization. With ongoing solvation, i.e. pump-probe time delay, the electron transfer is

States of light positive particles in metals

International Nuclear Information System (INIS)

Klamt, A.G.

1987-01-01

The states of light positively charged particles in metals are treated in tight-binding approximation. The polaron states of the particles are investigated. The 'molecular crystal model' and an interstitial model' are treated. Moreover, the particle-lattice coupling of excited particles is treated for fcc and bcc lattices. (BHO)

Polyamorphism in metalic glass.

Energy Technology Data Exchange (ETDEWEB)

Sheng, H. W.; Liu, H. Z.; Cheng, Y. Q.; Wen, J.; Lee, P.L.; Luo, W.K.; Shastri, S.D.; Ma, E.; X-Ray Science Division; Johns Hopkins Univ.; Chinese Academy of Sciences

2007-03-01

A metal, or an alloy, can often exist in more than one crystal structure. The face-centered-cubic and body-centered-cubic forms of iron (or steel) are a familiar example of such polymorphism. When metallic materials are made in the amorphous form, is a parallel 'polyamorphism' possible? So far, polyamorphic phase transitions in the glassy state have been observed only in glasses involving directional and open (such as tetrahedral) coordination environments. Here, we report an in situ X-ray diffraction observation of a pressure-induced transition between two distinct amorphous polymorphs in a Ce{sub 55}Al{sub 45} metallic glass. The large density difference observed between the two polyamorphs is attributed to their different electronic and atomic structures, in particular the bond shortening revealed by ab initio modeling of the effects of f-electron delocalization. This discovery offers a new perspective of the amorphous state of metals, and has implications for understanding the structure, evolution and properties of metallic glasses and related liquids. Our work also opens a new avenue towards technologically useful amorphous alloys that are compositionally identical but with different thermodynamic, functional and rheological properties due to different bonding and structural characteristics.

Introduction to solid state electronics

CERN Document Server

Wang, FFY

1989-01-01

This textbook is specifically tailored for undergraduate engineering courses offered in the junior year, providing a thorough understanding of solid state electronics without relying on the prerequisites of quantum mechanics. In contrast to most solid state electronics texts currently available, with their generalized treatments of the same topics, this is the first text to focus exclusively and in meaningful detail on introductory material. The original text has already been in use for 10 years. In this new edition, additional problems have been added at the end of most chapters. These proble

Two-extremum electrostatic potential of metal-lattice plasma and the work function of an electron

Directory of Open Access Journals (Sweden)

Surma S.A.

2015-06-01

Full Text Available Metal-lattice plasma is treated as a neutral two-component two-phase system of 2D surface and 3D bulk. Free electron density and bulk chemical potential are used as intensive parameters of the system with the phase boundary position determined in the crystalline lattice. A semiempirical expression for the electron screened electrostatic potential is constructed using the lattice-plasma polarization concept. It comprises an image term and three repulsion/attraction terms of second and fourth orders. The novel curve has two extremes and agrees with certain theoretical forms of potential. A practical formula for the electron work function of metals and a simplified schema of electronic structure at the metal/vacuum interface are proposed. This yields 10.44 eV for the Fermi energy of free electron gas; -5.817 eV for the Fermi energy level; 4.509 eV for the average work function of bcc tungsten. Selected data are also given for fcc Cu and hcp Re. For harmonic frequencies ~ 10E16 per s of the self-excited metal-lattice plasma, energy gaps of 14.54 and 8.02 eV are found, which correspond to the bulk and surface plasmons, respectively. Further extension of this thermodynamics and metal-lattice theory based approach may contribute to a better understanding of theoretical models which are employed in chemical physics, catalysis and materials science of nanostructures.

Synthesis and electronic properties of chemically functionalized graphene on metal surfaces

International Nuclear Information System (INIS)

Grüneis, Alexander

2013-01-01

A review on the electronic properties, growth and functionalization of graphene on metals is presented. Starting from the derivation of the electronic properties of an isolated graphene layer using the nearest neighbor tight-binding (TB) approximation for π and σ electrons, the TB model is then extended to third-nearest neighbors and interlayer coupling. The latter is relevant to few-layer graphene and graphite. Next, the conditions under which epitaxial graphene can be obtained by chemical vapor deposition are reviewed with a particular emphasis on the Ni(111) surface. Regarding functionalization, I first discuss the intercalation of monolayer Au into the graphene/Ni(111) interface, which renders graphene quasi-free-standing. The Au intercalated quasi-free-standing graphene is then the basis for chemical functionalization. Functionalization of graphene is classified into covalent, ionic and substitutional functionalization. As archetypical examples for these three possibilities I discuss covalent functionalization by hydrogen, ionic functionalization by alkali metals and substitutional functionalization by nitrogen heteroatoms.

Comparison of the electronic structure of amorphous versus crystalline indium gallium zinc oxide semiconductor: structure, tail states and strain effects

International Nuclear Information System (INIS)

De Jamblinne de Meux, A; Genoe, J; Heremans, P; Pourtois, G

2015-01-01

We study the evolution of the structural and electronic properties of crystalline indium gallium zinc oxide (IGZO) upon amorphization by first-principles calculation. The bottom of the conduction band (BCB) is found to be constituted of a pseudo-band of molecular orbitals that resonate at the same energy on different atomic sites. They display a bonding character between the s orbitals of the metal sites and an anti-bonding character arising from the interaction between the oxygen and metal s orbitals. The energy level of the BCB shifts upon breaking of the crystal symmetry during the amorphization process, which may be attributed to the reduction of the coordination of the cationic centers. The top of the valence band (TVB) is constructed from anti-bonding oxygen p orbitals. In the amorphous state, they have random orientation, in contrast to the crystalline state. This results in the appearance of localized tail states in the forbidden gap above the TVB. Zinc is found to play a predominant role in the generation of these tail states, while gallium hinders their formation. Last, we study the dependence of the fundamental gap and effective mass of IGZO on mechanical strain. The variation of the gap under strain arises from the enhancement of the anti-bonding interaction in the BCB due to the modification of the length of the oxygen–metal bonds and/or to a variation of the cation coordination. This effect is less pronounced for the amorphous material compared to the crystalline material, making amorphous IGZO a semiconductor of choice for flexible electronics. Finally, the effective mass is found to increase upon strain, in contrast to regular materials. This counterintuitive variation is due to the reduction of the electrostatic shielding of the cationic centers by oxygen, leading to an increase of the overlaps between the metal orbitals at the origin of the delocalization of the BCB. For the range of strain typically met in flexible electronics, the induced

Refractive-index change caused by electrons in amorphous AsS and AsSe thin films doped with different metals by photodiffusion

International Nuclear Information System (INIS)

Nordman, Olli; Nordman, Nina; Pashkevich, Valfrid

2001-01-01

The refractive-index change caused by electrons was measured in amorphous AsS and AsSe thin films. Films were coated with different metals. Diffraction gratings were written by electron-beam lithography. The interactions of electrons in films with and without the photodiffusion of overcoated metal were compared. Incoming electrons caused metal atom and ion diffusion in both investigated cases. The metal diffusion was dependent on the metal and it was found to influence the refractive index. In some cases lateral diffusion of the metal was noticed. The conditions for applications were verified. Copyright 2001 Optical Society of America

The effect of atoms excited by electron beam on metal evaporation

CERN Document Server

Xie Guo Feng; Ying Chun Tong

2002-01-01

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

Magnetism and metal insulator transition in FeSi and FeGe. Ab Initio investigations of the electronic structure; Magnetismus und Metall-Isolator-Uebergang in FeSi und FeGe. Ab-initio-Untersuchungen der elektronischen Struktur

Energy Technology Data Exchange (ETDEWEB)

Neef, Matthias

2007-03-19

Aim of this thesis was to reach by a systematic study of different ab initio procedures an improved description of the electronic properties of FeSi and FeGe. Central result is the itinerant description of FeSi as a semiconductor in the neighbourhood of a ferromagnetic instability. The regardment of the nonlocal exchange in the effective one-particle approximation leads to a metastable magnetic state scarcely above the magnetic ground state. The application of the hybrid functional leads to a 1st order metal-isolator transition for large lattice parameters: FeSi transforms at increasement of the lattice parameter from an unmagnetic isolator to a magnetic metal. A similar behavior is found in the isostructural compound FeGe. The two systems FeSi and FeGe were systematically and detailedly analyzed by means of ab initio procedures. Thereby the structural, electronic, and magnetic properties were studied with DFT and HF calculations. Both calculations with spin polarization and without spin polarization were performed.

Metal Induced Gap States on Pt/Ge(001)

NARCIS (Netherlands)

Oncel, N.; van Beek, W.J.; Poelsema, Bene; Zandvliet, Henricus J.W.

2007-01-01

Using scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) we have studied the electronic properties of a novel, planar, metal semiconductor contact. For this purpose we take advantage of the unique properties of the Pt-modified Ge(001) surface, which consist of coexisting

Role of contact bonding on electronic transport in metal-carbon nanotube-metal systems

International Nuclear Information System (INIS)

Deretzis, I; La Magna, A

2006-01-01

We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes attached to Au(111) metallic contacts have been calculated by means of the non-equilibrium Green functional formalism with the tight-binding and the extended Hueckel Hamiltonians. Our calculations show that the electrode material is not the only factor which rules contact transparency. Indeed, for the same electrode, but changing nanotube helicities, we have observed an overall complex behaviour of the transmission spectra due to band mixing and interference. A comparison of the two models shows that the tight-binding approach fails to give a satisfactory representation of the transmission function when a more accurate description of the C-C and Au-C chemical bonds has to be considered. We have furthermore examined the effect of interface geometry variance on conduction and found that the contact-nanotube distance has a significant impact, while the contact-nanotube symmetry plays a marginal, yet evident role

Tool Monitoring and Electronic Event Logging for Sheet Metal Forming Processes

Directory of Open Access Journals (Sweden)

Gerd Heiserich

2010-06-01

Full Text Available This contribution describes some innovative solutions regarding sensor systems for tool monitoring in the sheet metal industry. Autonomous and tamper-proof sensors, which are integrated in the forming tools, can detect and count the strokes carried out by a sheet metal forming press. Furthermore, an electronic event logger for documentary purposes and quality control was developed. Based on this technical solution, new business models such as leasing of sheet metal forming tools can be established for cooperation among enterprises. These models allow usage-based billing for the contractors, taking the effectively produced number of parts into account.

Liquid alkali metals and alkali-based alloys as electron-ion plasmas

International Nuclear Information System (INIS)

Tosi, M.P.

1981-06-01

The article reviews the theory of thermodynamic and structural properties of liquid alkali metals and alkali-based alloys, within the framework of linear screening theory for the electron-ion interactions. (author)

Electronically excited negative ion resonant states in chloroethylenes

Energy Technology Data Exchange (ETDEWEB)

Khvostenko, O.G., E-mail: khv@mail.ru; Lukin, V.G.; Tuimedov, G.M.; Khatymova, L.Z.; Kinzyabulatov, R.R.; Tseplin, E.E.

2015-02-15

Highlights: • Several novel dissociative negative ion channels were revealed in chloroethylenes. • The electronically excited resonant states were recorded in all chloroethylenes under study. • The states were assigned to the inter-shell types, but not to the core-excited Feshbach one. - Abstract: The negative ion mass spectra of the resonant electron capture by molecules of 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans, trichloroethylene and tetrachloroethylene have been recorded in the 0–12 eV range of the captured electron energy using static magnetic sector mass spectrometer modified for operation in the resonant electron capture regime. As a result, several novel low-intensive dissociation channels were revealed in the compounds under study. Additionally, the negative ion resonant states were recorded at approximately 3–12 eV, mostly for the first time. These resonant states were assigned to the electronically excited resonances of the inter-shell type by comparing their energies with those of the parent neutral molecules triplet and singlet electronically excited states known from the energy-loss spectra obtained by previous studies.

The effects of electron-hole separation on the photoconductivity of individual metal oxide nanowires

International Nuclear Information System (INIS)

Prades, J D; Hernandez-Ramirez, F; Jimenez-Diaz, R; Manzanares, M; Andreu, T; Cirera, A; Romano-Rodriguez, A; Morante, J R

2008-01-01

The responses of individual ZnO nanowires to UV light demonstrate that the persistent photoconductivity (PPC) state is directly related to the electron-hole separation near the surface. Our results demonstrate that the electrical transport in these nanomaterials is influenced by the surface in two different ways. On the one hand, the effective mobility and the density of free carriers are determined by recombination mechanisms assisted by the oxidizing molecules in air. This phenomenon can also be blocked by surface passivation. On the other hand, the surface built-in potential separates the photogenerated electron-hole pairs and accumulates holes at the surface. After illumination, the charge separation makes the electron-hole recombination difficult and originates PPC. This effect is quickly reverted after increasing either the probing current (self-heating by Joule dissipation) or the oxygen content in air (favouring the surface recombination mechanisms). The model for PPC in individual nanowires presented here illustrates the intrinsic potential of metal oxide nanowires to develop optoelectronic devices or optochemical sensors with better and new performances.

The electronic structure of vanadium monochloride cation (VCl{sup +}): Tackling the complexities of transition metal species

Energy Technology Data Exchange (ETDEWEB)

DeYonker, Nathan J., E-mail: ndyonker@memphis.edu [Department of Chemistry, The University of Memphis, Memphis, Tennessee 38152 (United States); Halfen, DeWayne T.; Ziurys, Lucy M. [Department of Chemistry, Department of Astronomy, Arizona Radio Observatory, and Steward Observatory, University of Arizona, Tucson, Arizona 85721 (United States); Allen, Wesley D. [Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602 (United States)

2014-11-28

Six electronic states (X {sup 4}Σ{sup −}, A {sup 4}Π, B {sup 4}Δ, {sup 2}Φ, {sup 2}Δ, {sup 2}Σ{sup +}) of the vanadium monochloride cation (VCl{sup +}) are described using large basis set coupled cluster theory. For the two lowest quartet states (X {sup 4}Σ{sup −} and A {sup 4}Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T{sub 0}) and spectroscopic constants (r{sub e}, r{sub 0}, B{sub e}, B{sub 0}, D{sup ¯}{sub e}, H{sub e}, ω{sub e}, v{sub 0}, α{sub e}, ω{sub e}x{sub e}) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X {sup 4}Σ{sup −}), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state ({sup 2}Γ) has a T{sub e} of ∼11 200 cm{sup −1}. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.

Stability and electronic properties of groups IIB to VB metal ions in unusual oxidation states and the 2S /SUB 1/2/ electronic state in lithium borate glasses

International Nuclear Information System (INIS)

Aleksandrov, A.I.; Bubnov, N.N.; Kraevskii, S.L.; Prokof'ev, A.I.; Raspertova, Z.I.; Solinov, V.F.

1986-01-01

The authors study lithium borate glasses containing groups IIB to VB metal oxides. Chemically pure reagents were used to synthesize the glasses which were subjected to gamma-rays at 77 and 300 K with doses of up to 100 kR. The EST spectra were recorded on a Varian E-12 spectrometer in the 3 cm CW frequency region with a 100 kHz magnetic field modulation. It was established that after gamma-irradiation at 77 and 300 K of the lithium borate glass system containing up to 10% of cadmium, tin, thalium, and lead oxides, additional ESR lines arise in the free electron g factor region. The authors have determined the missing ESR spectra for nonactivated lithium borate glasses by studying glasses with additions of Zn, Ge, and Sb oxides

Calculation of the surface energy of hcp-metals with the empirical electron theory

International Nuclear Information System (INIS)

Fu Baoqin; Liu Wei; Li Zhilin

2009-01-01

A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.