Oxidation and thermal reduction of the Cu(1 0 0) surface as studied using positron annihilation induced Auger electron spectroscopy (PAES)

Changes in the surface of an oxidized Cu(1 0 0) single crystal resulting from vacuum annealing have been investigated using positron annihilation induced Auger electron spectroscopy (PAES). PAES measurements show a large increase in the intensity of the annihilation induced Cu M_2,3VV Auger peak as the sample is subjected to a series of isochronal anneals in vacuum up to annealing temperature 300 °C. The intensity then decreases monotonically as the annealing temperature is increased to ∼600 °C. Experimental probabilities of annihilation of surface-trapped positrons with Cu 3p and O 1s core-level electrons are estimated from the measured intensities of the positron annihilation induced Cu M_2,3VV and O KLL Auger transitions. Experimental PAES results are analyzed by performing calculations of positron surface states and annihilation probabilities of surface-trapped positrons with relevant core electrons taking into account the charge redistribution at the surface, surface reconstructions, and electron-positron correlations effects. The effects of oxygen adsorption on localization of positron surface state wave function and annihilation characteristics are also analyzed. Possible explanation is proposed for the observed behavior of the intensity of positron annihilation induced Cu M_2,3VV and O KLL Auger peaks and probabilities of annihilation of surface-trapped positrons with Cu 3p and O 1s core-level electrons with changes of the annealing temperature.     

Do Dyson Orbitals resemble canonical Hartree–Fock orbitals?

ABSTRACT

Dyson orbitals are overlaps between states with N and N±1 electrons and provide conceptual links between transition probabilities of electron detachment or attachment, density matrices, total energies and general principles of chemical bonding. Canonical, Hartree–Fock orbitals are compared with Dyson orbitals obtained with electron–propagator calculations that retain all elements of the self–energy matrix, wherein all orbital–relaxation and electron–correlation corrections to Koopmans results reside. For valence ionization energies and electron affinities of representative closed–shell molecules, canonical, Hartree–Fock orbitals usually are excellent approximations to Dyson orbitals, although there are some notable cases where the resemblance is not as strong. Numerical relationships between pole strengths and the Koopmans contributions to Dyson orbitals also are inferred from the data.     

The pairing of electronic states in alternant hydrocarbons

The pairing of Hückel molecular orbitals in an alternant hydrocarbon holds in a more general sense for wave functions which make complete allowance for the correlation of π electrons within the atomic orbital scheme. The new pairing property holds exactly in the scope of Pariser, Parr, and Pople's approximations, and leads to an exact correspondence between every detail of the excited states, the electronic spectra and electron resonance spectra of positive and negative hydrocarbon ions. Neutral molecules have a half-filled electron shell in which electrons and holes are on an equal footing. This causes the electron distribution to be uniform in every electronic state, and leads to two kinds of excited state—‘even’ and ‘odd’—as Pariser first suggested. Transitions between states of the same parity are forbidden. In neutral radicals the spin density vanishes in all the bonds, and in both radicals and molecules the bond orders vanish between atoms of the same set (starred or unstarred).     

Electron emission spectra in low energy positron-atom collisions

Energy spectra of electrons ejected from an Ar target, in the forward direction, by a low energy positron beam have been measured and compared with theory. Structures are present in these spectra at energies compatible with electron capture to continuum states of the scattered positron (ECC) and with binary collisions.     

Two-electron impurity in the parabolic quantum dot: Uncertainty relation and perturbation approach

Two-electron impurity states in parabolic confinement have been investigated. We have estimated the ground-state energy value, using the Heisenberg uncertainty relation. Using variational methods the ground state energy and wave function of the single-electron impurity problem have been achieved. The dependence of ground-state energy and Coulomb electron–electron interaction energy correction on the QD size is studied. The dependence of the state exchange time on the QD radius has been calculated. It has been shown that the presence of the impurity leads to the appearance of negative values of the energy of the system on the one hand, and to the saturating character of the state exchange time.     

Transmission positron microscopes

Immediate and near-future plans for transmission positron microscopes being built at KEK, Tsukuba, Japan, are described. The characteristic feature of this project is remolding a commercial electron microscope to a positron microscope. A point source of electrons kept at a negative high voltage is changed to a point source of positrons kept at a high positive voltage. Positional resolution of transmission microscopes should be theoretically the same as electron microscopes. Positron microscopes utilizing trapping of positrons have always positional ambiguity due to the diffusion of positrons.     

The role of positronium decoherence in positron annihilation in matter

A small difference between the energies of the para-positronium (p-Ps) and ortho-positronium (o-Ps) states suggests the possibility of the superposition of p-Ps and o-Ps during the formation of positronium (Ps) from pre-Ps, terminating its migration in the matter in a void. It is shown that such a superposition decoheres in the basis of p-Ps and o-Ps. The decoherence time scale estimated here motivates a correction in the precise analysis of the positron annihilation lifetime spectra. More generally, the superposited Ps state should contribute to the theory of the evolution of positronium in matter.     

On the positron in a metal

The self-consistent calculations of the spatial distributions of electrons and potentials in vacancies of metals with a localized positron, the spatial distributions of positrons localized in surface states, and the binding energies of positrons and their lifetimes have been performed in terms of the Kohn-Sham method and the stabilized jellium model. The presence of a localized positron in a vacancy leads to the effect that the vacancy is weakly distinguishable for electron waves: the positron weakens the potential field in the vicinity of the vacancy and leads to a phase shift of the scattering electron wave functions. The calculation of the phase shifts of the wave functions for quasi-free positrons scattered by unperturbed vacancies and the representation of a system of vacancies as a “superlattice” in a metal have made it possible to find the shift of the positron work function and the vacancy contribution to the positron effective mass.     

Nonlinear ion‐acoustic cnoidal wave in electron‐positron‐ion plasma with nonextensive electrons

Effects of plasma nonextensivity on the nonlinear cnoidal ion‐acoustic wave in unmagnetized electron‐positron‐ion plasma have been investigated theoretically. Plasma positrons are taken to be Maxwellian, while the nonextensivity distribution function was used to describe the plasma electrons. The known reductive perturbation method was employed to extract the KdV equation from the basic equations of the model. Sagdeev potential, as well as the cnoidal wave solution of the KdV equation, has been discussed in detail. We have shown that the ion‐acoustic periodic (cnoidal) wave is formed only for values of the strength of nonextensivity (q). The q allowable range is shifted by changing the positron concentration (p) and the temperature ratio of electron to positron (σ). For all of the acceptable values of q, the cnoidal ion‐acoustic wave is compressive. Results show that ion‐acoustic wave is strongly influenced by the electron nonextensivity, the positron concentration, and the temperature ratio of electron to positron. In this work, we have investigated the effects of q, p, and σ on the characteristics of the ion‐acoustic periodic (cnoidal) wave, such as the amplitude, wavelength, and frequency.     

超短超强激光产生正电子的蒙特卡罗模拟

通过理论分析,建立了超短超强激光与固体靶作用产生正电子的蒙特卡罗模拟模型及Geant4模拟程序。模拟研究了靶材料、靶厚度及超热电子温度等对正电子产额的影响,结果表明:对铝、铜、锡、钽、金、铅6种靶材料,金靶的正电子产额最高,是优秀的正电子产生靶;不同超热电子温度下存在不同的最佳靶厚度,在最佳靶厚度以下,正电子产额随靶厚度增长而增大,靶厚度取3 mm较为合适;超热电子温度越高,正电子产额也越高,提高激光强度是增加正电子产额的有效途径。模拟研究给出了正电子角分布及其能谱,结果显示,正电子发射明显前倾,从大于90方向范围发射的正电子数量极少,且超热电子温度越高前倾特点越明显,能量呈类麦克斯韦分布,靶背法线方向出射的正电子的温度随超热电子温度升高而升高。     

Lowest Π–Π* electronic transitions in linear and two-dimensional polycyclic aromatic hydrocarbons: enhanced electron density edge effect

Polycyclic aromatic hydrocarbons (PAHs) form an important class of molecules as they are ubiquitous, pollute air and cause severe health problems. Lowest vertical π–π* singlet–singlet or triplet–triplet excitation energies and corresponding oscillator strengths were studied for several linear and two-dimensional PAHs employing time-dependent density functional theory. Excited-state electron density, molecular electrostatic potential (MEP) and spin density distributions in the PAHs, along with ground-state chemical hardness, were also studied. It has been found that, generally, excitation energies and oscillator strengths decrease with increase in PAH size, and excitation energies and chemical hardness are strongly linearly correlated. Enhanced electron density edge effect, which was found to occur in the ground states of the molecules, continues to hold in their excited states also. A strong similarity between the ground and π–π* excited-state MEP maps suggests that σ electrons are the main contributors to the enhanced electron density at the edges. Due to their strong electronic absorption transitions in the visible and infrared regions, the PAHs can be used for harnessing solar energy efficiently.     

Photocatalytic activity of 6.5 MeV electron-irradiated ZnO nanorods

The microwave-synthesized zinc-oxide (ZnO) nanonorods of average length of ～ 1500 nm and diameter ～ 100 nm were irradiated with 6.5 meV electrons. From sample to sample, the electron fluence was varied over the range 5×10¹⁴ to 2.5×10¹⁵ e-cm^?2. The pre- and post-electron-irradiated ZnO nanorods were characterized by X-ray diffraction, UV–VIS, EDAX, scanning electron microscopy, transmission electron microscopy, and BET methods. The results show that after electron irradiation, the ZnO nanorods could retain the hexagonal phase with the wurtzite structure; however, the average length of the ZnO nanorods reduced to ～ 800 nm. Moreover, the oxygen atoms from a fraction of ZnO molecules were dislodged, and the process contributed to the formation of Zn–ZnO mixed phase, with increased zinc to oxygen ratio. In the photo-degradation of Rhodamine-B, a significant enhancement in the photocatalytic activity of the electron-irradiated ZnO nanorods was observed. This could be attributed to the induced defects, reduced dimensions, and increased surface area of the ZnO nanorods, in addition to the formation of the Zn–ZnO phase. All these could collectively contribute to the effective separation of the photogenerated electrons from the holes on the ZnO nanorods, and therefore enhance the photocatalytic activity under UV exposure.     

Formation of fluorescence bands of polyatomic organic molecules in the gaseous phase upon excitation by electrons

Information on paths in absorption and deactivation of energy gained by molecules in their excitation by electron impact to low-lying singlet states has been obtained from an analysis of changes in the fluorescence spectra of these molecules. It is shown that there is a significant difference in the formation of fluorescence spectra when free molecules are excited by optical radiation and by electrons. It contrast to optical excitation, the interaction of an electron with a molecule is nonselective in character. All electronic states have a chance to be excited, which results in ensembles of emitting molecules with a different store of vibrational energy, and these ensembles each contribute to the fluorescence spectrum. Deceased. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 65, No. 2, pp. 216–223, March–April, 1998.     

Electron and positron induced processes. POSMOL 2013

POSMOL 2013, the international meeting on electron and positron induced processes comprising the XVII International Workshop on Low-Energy Positron and Positronium Physics and the XVIII International Symposium on Electron-Molecule Collisions and Swarms, was held at Kanazawa Bunka Hall, Kanazawa, Ishikawa, Japan, from 19–21 July 2013. The XVII Workshop encompassed all aspects of positron, positronium and antiproton interactions with electrons, atoms, molecules and solid surfaces, and topics related to these, whereas the XVIII Symposium encompassed all aspects of electron interactions with molecules in both gaseous and condensed phases. Particular topics include studies of electron interactions with biomolecules, electron induced surface chemistry and the study of plasma processes. Recent research on the study of electron swarms was also highlighted.     

Secondary electron spectra of gold under bombardment by very low-energy positrons

Measurements of the secondary electron energy spectra resulting from very low-energy positron bombardment of a polycrystalline Au surface are presented. The low-energy part of the secondary spectra contain significant contributions from two processes: (1) annihilation-induced Auger electrons that have lost energy before leaving the surface and (2) secondary electrons resulting from direct energy exchange with an incident positron. Our data indicate that the second process (direct energy exchange with the primary positron) is still important at and below 3 eV incident beam energy. Since energy conservation precludes secondary electron generation below an incident beam energy equal to the difference between the electron and positron work functions (∼3 eV), the fact that we still observe significant secondary electron emission at energies at or below this value provides strong evidence that the incident positrons are falling directly into the surface state and transferring all of the energy difference to an outgoing secondary electron. These measurements were also used to obtain the first experimentally determined upper limit on the intensity of the spectrum of Auger-induced secondary electrons.     

The electric field of an electron in an electron–hole plasma with degenerate electrons: Possibility of formation of a superconductivity state

We consider the possibility of the formation of a superconductivity state either in a semiconductor or in an electron–hole plasma with degenerate electrons due to the attractive forces between the electrons as a result of the exchange effects through the electron–hole sound wave by an analogy to the phonon waves in a solid state. We have determined an interaction potential between two electrons in a degenerate electron–hole plasma. The potential appears to be attractive at distances much larger than the Debye radius and decreases as 1/r³. We discuss the conditions in which the bound electron state, the so‐called “Cooper Pair,” in a such field can be formed.     

Defect Characterization of 6H-SiC Studied by Slow Positron Beam

利用单能慢正电子束流,对原生的和经过电子辐照的6H-SiC内的缺陷形成及其退火行为进行研究．发现在n型6H-SiC中,经过退火后缺陷浓度降低．这主要是因为在退火过程中缺陷和间隙子的相互作用所引起．n型6H-Si经过1400 oC、30 min真空退火后,在SiC表面形成一个大约20 nm的Si层,这是在高温退火过程中Si原子向表面逸出的有力证明．在高温退火中,在样品的近表面区域有一个明显的表面效应,既在这些区域的S参数整体较大,这种现象与高温退火中Si不断向表面逸出有关．经过10 MeV的电子辐照,在n型6H-SiC中,正电子有效扩散长度从86.2 nm减少至39.1 nm,说明在样品中由于电子辐照产生大量缺陷．但是对p型6H-SiC,经过10 MeV电子辐照后有效扩散长度变化不大,这与其中缺陷的正电性有关．同时还对n型6H-SiC进行了1.8 MeV电子辐照后的300 oC退火实验,发现退火后缺陷浓度不减反增,这主要是因为在退火过程中,一些双空位缺陷和Si间隙子互相作用从而产生了VC缺陷的缘故．     

Spatial dependent diffusion of cosmic rays and the excess of primary electrons derived from high precision measurements by AMS-02

The precise spectra of Cosmic Ray(CR) electrons and positrons have been published by the measurement of AMS-02. It is reasonable to regard the difference between the electron and positron spectra(?Φ = Φ_(e-)-Φ_(e+)) as being dominated by primary electrons. The resulting electron spectrum shows no sign of spectral softening above 20 GeV, which is in contrast with the prediction of the standard model of CR propagation. In this work, we generalize the analytic one-dimensional two-halo model of diffusion to a three-dimensional realistic calculation by implementing spatial variant diffusion coefficients in the DRAGON package. As a result, we can reproduce the spectral hardening of protons observed by several experiments, and predict an excess of high energy primary electrons which agrees with the measurement reasonably well. Unlike the break spectrum obtained for protons, the model calculation predicts a smooth electron excess and thus slightly over-predicts the flux from tens of GeV to 100 GeV. To understand this issue, further experimental and theoretical studies are necessary.     

Positron annihilation in large polyatomic molecules. The role of vibrational Feshbach resonances and binding

We analyse the process of rapid positron annihilation in large polyatomic molecules due to positron capture into vibrational Feshbach resonances. Resonant annihilation occurs in molecules which can bind positrons, and we analyse positron binding to alkanes using zero-range potentials. Related questions of spectra of annihilation gamma quanta and molecular fragmentation following annihilation, are discussed briefly.