Spatial Distribution Of Electrons Research Articles

Tunelaje Cuántico en Potenciales Graduales

Uno de los fenómenos paradigmáticos de la mecánica cuántica es sin duda el llamado efecto túnel, el cual se manifiesta como la posibilidad que tienen las partículas en la escala nanométrica de atravesar barreras de potencial. Este fenómeno, a pesar de ser poco intuitivo, es tan real que juega un papel prominente en la tecnología de nuestros tiempos y constituye el mecanismo dominante del transporte electrónico en nuevos conceptos de dispositivos nanoelectrónicos. En este trabajo se ilustra mediante mapas de la densidad electrónica, la distribución espacial y energética de los electrones que se propagan a través de barreras de potencial graduales, visualizando la naturaleza ondulatoria de los electrones y el fenómeno de tunelaje. En particular, se discute el efecto de utilizar barreras graduales en lugar de barreras rectangulares.

Is patchy reionization an obstacle in detecting the primordial gravitational wave signal?

The large-scale CMB B-mode polarization is the direct probe to the low frequency primordial gravitational wave signal. However, unambiguous measurement of this signal requires a precise understanding of the possible contamination. One such potential contamination arises from the patchiness in the spatial distribution of free electrons during the epoch of reionization. We estimate the B-mode power spectrum due to patchy reionization using a combination of \emph{photon-conserving} semi-numerical simulation and analytical calculation, and compare its amplitude with the primordial B-mode signal. For a reionization history which is in agreement with several latest observations, we find that a stronger secondary B-mode polarization signal is produced when the reionization is driven by the sources in massive halos and its amplitude can be comparable to the recombination bump for tensor to scalar ratio $(r) \lesssim 5 \times 10^{-4}$. If contamination from patchy reionization is neglected in the analysis of B-mode polarization data, then for the models of reionization considered in this analysis, we find a maximum bias of about $30\%$ in the value of $r=\,10^{-3}$ when spatial modes between $\ell \in [50, 200]$ are used with a delensing efficiency of $50\%$. The inferred bias from patchy reionization is not a severe issue for the upcoming ground-based CMB experiment Simons Observatory, but can be a potential source of confusion for proposed CMB experiments which target to detect the value of $r< 10^{-3}$. However, this obstacle can be removed by utilizing the difference in the shape of the power spectrum from the primordial signal.

Effects of negative ions on discharge characteristics of water plasma source for a miniature microwave discharge ion thruster

This work analyzes the discharge characteristics of water plasma for a miniature microwave discharge ion thruster via three-dimensional particle-in-cell simulations with Monte Carlo collisions. It incorporates the negative ions (H−, O−, and OH−) into the simulation code, aside from the three major positive ion species (H2O+, OH+, and H+), and investigates their effects on the discharge characteristics. On the one hand, the simulation results indicate that H2O+ is the dominant species and the negative ions have little effect on the positive ion density and transport. On the other hand, this study confirms the axial oscillation of the OH− negative ion density, in addition to azimuthal rotation, causing plasma instability with a periodic low-frequency anomalous diffusion. The azimuthal rotation is similar to the phenomena observed in other E × B devices, where the difference in spatial distributions of magnetized electrons and unmagnetized ions causes the local potential hump and the resultant instability. Moreover, the axial oscillation, not observed in the previous study considering only positive ions, is due to the generation of OH− by the charge transfer collision reaction between H2O and H−, and this oscillation frequency is double that of the azimuthal rotation. Both the azimuthal rotation and the axial oscillation result in the periodic double peaks of the potential time evolution. These fluctuations have an influence on electron transport across the magnetic field.This work analyzes the discharge characteristics of water plasma for a miniature microwave discharge ion thruster via three-dimensional particle-in-cell simulations with Monte Carlo collisions. It incorporates the negative ions (H−, O−, and OH−) into the simulation code, aside from the three major positive ion species (H2O+, OH+, and H+), and investigates their effects on the discharge characteristics. On the one hand, the simulation results indicate that H2O+ is the dominant species and the negative ions have little effect on the positive ion density and transport. On the other hand, this study confirms the axial oscillation of the OH− negative ion density, in addition to azimuthal rotation, causing plasma instability with a periodic low-frequency anomalous diffusion. The azimuthal rotation is similar to the phenomena observed in other E × B devices, where the difference in spatial distributions of magnetized electrons and unmagnetized ions causes the local potential hump and the resultant instability. M...

Mediation of Extracellular Polymeric Substances in Microbial Reduction of Hematite by Shewanella oneidensis MR-1.

Extracellular electron transfer (EET) plays a fundamental role in microbial reduction/oxidation of minerals. Extracellular polymeric substances (EPS) surrounding the cells constitute a matrix that separates the cell’s outer membrane from insoluble minerals and environmental fluid. This study investigated the effects of EPS on EET processes during microbial reduction of hematite by the iron-reducing strain Shewanella oneidensis MR-1 (MR-1). Electrochemical characterization techniques were employed to determine the influence of EPS components on the redox ability of MR-1. Cells with removed EPS exhibited approximately 30% higher hematite reduction than regular MR-1 cells, and produced a current density of 56 μA cm-2, corresponding to 3–4 fold that of regular MR-1. The superior EET of EPS-deprived cells could be attributed to direct contact between outer membrane proteins and hematite surface, as indicated by more redox peaks being detected by cyclic voltammetry and differential pulse voltammetry. The significantly reduced current density of MR-1 cells treated with proteinase K and deoxyribonuclease suggests that the electron transfer capacity across the EPS layer depends mainly on the spatial distribution of specific proteins and electron shuttles. Exopolysaccharides in EPS tend to inhibit electron transfer, however they also favor the attachment of cells onto hematite surfaces. Consistently, the charge transfer resistance of cells lacking EPS was only 116.3 Ω, approximately 44 times lower than that of regular cells (5,139.1 Ω). These findings point to a negative influence of EPS on EET processes for microbial reduction/oxidation of minerals.

PreMevE: New Predictive Model for Megaelectron‐Volt Electrons Inside Earth's Outer Radiation Belt

AbstractThis work designs a new model called PreMevE to predict storm time distributions of relativistic electrons within Earth's outer radiation belt. This model takes advantage of the cross‐energy, cross‐L‐shell, and cross‐pitch angle coherence associated with wave‐electron resonant interactions, ingests observations from belt boundaries—mainly by a National Oceanic and Atmospheric Administration Polar Operational Environmental Satellite in low‐Earth orbit, and provides high‐fidelity nowcast (multiple‐hour prediction) and forecast (&gt;~1 day) of MeV electron fluxes over L‐shells between 2.8 and 7 through linear prediction filters. PreMevE can not only reliably anticipate incoming enhancements of MeV electrons during storms with at least 1‐day forewarning time but also accurately specify the evolving event‐specific electron spatial distributions afterward. The performance of PreMevE is assessed against long‐term in situ data from one Van Allen Probe and a Los Alamos National Laboratory geosynchronous satellite. This new model enhances our preparedness for severe MeV electron events in the future and further adds new science utility to existing and next‐generation low‐Earth orbit space infrastructure.

Quantum shell effects in compressed mesoscopic system

This article demonstrates the nontrivial manifestation of quantum shell effects in a compressed mesoscopic system. It is shown that there are two spatial scales in the distribution of degenerate electrons in a spherical well. The first scale is the Fermi length ∼h/pF. By the quantum shell effect, the authors mean the existence of the new spatial scale, which is the order of the system size and much larger than the first scale. The theoretical analysis for the large amount of free electrons (N ≲ 109) in an infinite spherical well demonstrates what causes the appearance of the spatial nonuniformity and gives the analytical expression for the electron distribution function. These results are confirmed by a numerical summation of exact solutions for the electron wave functions in an infinite potential well. It is shown that an analogous effect for the spatial distribution of electrons exists in a compressed hydrogen gas bubble of submicron size (&amp;lt;0.1 μm). The numerical simulation of the electron distribution was carried out by the Density Functional Theory method. The consequence of this effect is the nontrivial dynamics of the compressible cold gas bubble. This system can be realized in the thermonuclear experiments. The limiting factors of the analyzed effect are considered: symmetry of the system, electron temperature, and curvature of the system boundary.

Structure and Properties of Ice Phase States

The structure, equation of state, mechanical and vibrational properties of single crystals of ices II, VIII, XI and ice in a previously predicted phase bct-4 are studied within the Hartree-Fock method using the density functional theory (B3LYP hybrid functional) with localized Gaussian atomic orbitals as implemented in the “CRYSTAL14” software package. Calculated lattice parameters, elastic moduli of single crystals, and mechanical parameters of polycrystalline samples are shown to meet the criteria of mechanical stability. Parameters of the Vinet equation of state are obtained. Energy band widths and Mulliken atomic charges are determined using obtained energy and spatial distribution of electrons. The frequencies of long-wave vibrations are calculated and vibrational spectra are constructed.

Electric Field Distribution Characteristics and Space Charge Motion Process in Transformer Oil Under Impulse Voltage

The electric field and space charge dynamics characteristics in oil under impulse voltage are key factors to the transformer insulation design, which are mainly obtained through simulation, falling short of experimental verifications. Applying the Kerr electro-optic method, the present paper carried out an actual measurement for the electric field characteristics in transformer oil under impulse voltage and managed to obtain their correlations with an electrode material, voltage amplitude, and wave-front time, respectively. First, it was found that, under impulse voltage and in pure transformer oil, the aluminum electrode had the largest amount of charge injection, followed by stainless steel and then copper, which was attributed to the different work functions of metal elements in electrodes. Second, with the increase of voltage amplitude, the effect of the space charge on the intermediate electric field of the oil gap was first enhanced, then weakened, and eventually enhanced. Third, as the wave-front time was prolonged, the peak of electric field in transformer oil showed a downward trend. For instance, the peak value of the electric field was reduced by 17.6 % when the wave-front time was increased from 0.5 μs to 40.0 μs. The reason is that when the wave-front time is longer, the amount of injected charge grows larger and the weakening effect becomes stronger. Fourth, a charge dynamic motion model in transformer oil under impulse voltage was established to demonstrate its spatial-temporal effects on the electric field. Besides, this paper has clarified the source of the negative and positive charges in the transformer oil under impulse voltage by using the theories of field emission and field ionization. Moreover, the variation of electron mobility over-voltage amplitude, wave-front time, and spatial distribution was worked out to present the quantitative results of its motion process.

Study of Local Charge Accumulation in ZrO2(Y) Films with Au Nanoparticles by Kelvin Probe Force Microsсopy

The time dynamics of the spatial distribution of electrons locally injected from the probe of an atomic force microscope into thin (less than 10 nm) ZrO2(Y) films with embedded Au nanoparticles on Si substrates is studied via Kelvin probe force microscopy. The profiles of the film surface potential induced by the injection of a countable number (several tens) of electrons into Au nanoparticles, as a function of the time elapsed after injection, are measured and analyzed.

The synergistic effect of non-metal doping or defect engineering and interface coupling on the photocatalytic property of g-C3N4: First-principle investigations

The light response range, redox potential, and consequently, the photo-reactivity of a semiconductor photocatalyst for solar-to-hydrogen are intrinsically dominated by its electronic structure. Introducing chemical impurities, structural defects, and construction of heterostructures have been considered as the widely adopted strategies to modify the electronic structures of two-dimensional photocatalyst. Up to now, however, the synergetic effect of these strategies on the photocatalytic property of photocatalyst remains unknown. In our work, using first-principles calculations, we systemically studied the effect of non-metal (sulfur) doping, vacancy engineering and interface coupling, as well as their synergetic effect on the electronic structure of g-C3N4. Results indicate that the introduction of doped S atom or C (N)-vacancy in g-C3N4 could extend the light response range by narrowing the band gap or creating gap states, while the coupling effect at interface of g-C3N4/MoS2 is able to tune the band edge potentials of g-C3N4. Incorporation of these strategies, a g-C3N4 with appropriate band gap and suitable band edge potentials can be obtained. Moreover, we also found that these modification strategies can influence the spatial electron distribution corresponded to the band edges, which would be beneficial to inhibiting the recombination of photogenerated electron-hole pairs. Therefore, incorporating doping or defect engineering with interface coupling should be an experimentally attainable way to improve the photo-reactivity of 2D semiconductors for overall photocatalytic water splitting.

Rotamer Modelling of Cu(II) Spin Labels Based on the Double-Histidine Motif

Spin labels attached to two residues of a protein chain have less conformational flexibility than those attached to a single residue and thus lead to a narrower spatial distribution of the unpaired electron. The case of Cu2+ labels based on the double-histidine (dHis) motif is of particular interest, as it combines the advantage of precise localization of the unpaired electron with a labelling scheme orthogonal to the more common cysteine-based labelling. Here, we introduce an approach for in silico spin labelling of a protein by dHis motifs and Cu2+ complexes of iminodiacetic acid or nitrilotriacetic acid. We discuss a computerized scan for native histidine pairs that might be prone to bind such Cu2+ complexes and spin-labelling site pair scans that can identify suitable double mutants for labelling. Predicted distance distributions between two Cu2+ labels are compared to experimental distance distributions. We also test the hypothesis that elastic network modelling of conformational transitions with Cu2+-dHis labels can provide more accurate structural models than with nitroxide labels.

Microwave and Hard X-Ray Observations of the 2017 September 10 Solar Limb Flare

Abstract We report the first science results from the newly completed Expanded Owens Valley Solar Array (EOVSA), which obtained excellent microwave (MW) imaging spectroscopy observations of SOL2017-09-10, a classic partially occulted solar limb flare associated with an erupting flux rope. This event is also well-covered by the Reuven Ramaty High Energy Solar Spectroscopic Imager (RHESSI) in hard X-rays (HXRs). We present an overview of this event focusing on MW and HXR data, both associated with high-energy nonthermal electrons, and we discuss them within the context of the flare geometry and evolution revealed by extreme ultraviolet observations from the Atmospheric Imaging Assembly (AIA) aboard the Solar Dynamics Observatory. The EOVSA and RHESSI data reveal the evolving spatial and energy distribution of high-energy electrons throughout the entire flaring region. The results suggest that the MW and HXR sources largely arise from a common nonthermal electron population, although the MW imaging spectroscopy provides information over a much larger volume of the corona.

The Determination and Application of the Point Spread Function in the Scanning Electron Microscope.

A method is presented to determine the spatial distribution of electrons in the focused beam of a scanning electron microscope (SEM). Knowledge of the electron distribution is valuable for characterizing and monitoring SEM performance, as well as for modeling and simulation in computational scanning electron microscopy. Specifically, it can be used to characterize astigmatism as well as study the relationship between beam energy, beam current, working distance, and beam shape and size. In addition, knowledge of the distribution of electrons in the beam can be utilized with deconvolution methods to improve the resolution and quality of backscattered, secondary, and transmitted electron images obtained with thermionic, FEG, or Schottky source instruments. The proposed method represents an improvement over previous methods for determining the spatial distribution of electrons in an SEM beam. Several practical applications are presented.

One- and two-photon absorption spectra of dibenzoterrylene

Dibenzoterrylene (DBT) has garnered interest as a potential single photon source (SPS). To have a better grasp of any possible limitations of using DBT for this application, a better understanding of its optical properties is needed. We use a configuration interaction (CI) strategy to calculate the many body wavefunctions of DBT, and we use these wavefunctions to calculate its optical properties. We calculate the linear absorption spectrum and the spatial distributions of electrons involved in several bright transitions. We also calculate the two-photon absorption spectrum of DBT and show that there are several excited states that are bright due to two-photon absorption. Except at high photon energies, we predict that there are no competing optical processes regarding the use of DBT as a SPS. Our calculations provide details of the optical properties of DBT that are interesting in general, and useful for considering optical applications of DBT.

Inhomogeneous Spatial Distribution of Electrons in a Compressed Gas Bubble of Submicron Size

The inhomogeneous spatial distribution of the macroscopic amount of electrons (N <109) in a spherical potential well is considered. It is shown that the electron distribution has two spatial scales. The first scale is the Fermi length. By effect, we mean the existence of the second scale, which is related with the radius of the potential well and much larger than the first scale. Two systems are considered: a system of free electrons in a spherical well and electrons in a compressed gas bubble. Based on the analysis of the distribution function of a system of free semiclassical electrons, we demonstrate the cause of the appearance of the spatial heterogeneity. This result is confirmed by a numerical summation of exact solutions of the wave functions of electrons in an infinite potential well. It is shown that there is an analogous effect for the spatial distribution of electrons in compressed hydrogen gas bubble of submicron size (<0.1 μm). This system can be realized in the thermonuclear experiments. Numerical simulation of the electron distribution was carried out by the DFT method. The limiting factors of the effect are considered. The aim of problem considered in the article deals with the analysis of possible physical processes occurring in the thermonuclear experiments.

Passivated Codoping Can Improve the Solar-to-Hydrogen Efficiency of Graphitic Carbon Nitride

Passivated codoping has never been reported to enhance the solar-to-hydrogen activity of g-C3N4, although it is an effective approach for other materials. In this letter, we use many-body Green’s function theory to analyze the electronic structures, optical absorption spectra, and spatial distribution of electron–hole pair of the doped g-C3N4. Our results suggest that the passivated codoping, such as B+O, could not only extend absorption toward visible range but also promote the separation of photogenerated hole and electron to different parts of g-C3N4. Improvement of photocatalytic activity can be realized only when the n-type and p-type dopants reside in different tris-triazine units of g-C3N4. This manifests the important role of codoping microstructure on solar-to-hydrogen efficiency. These results could provide a guideline for the design of more efficient artificial photocatalysts.

Transient Radiation Imaging Based on a ZnO:Ga Single-Crystal Image Converter

A ZnO:Ga single crystal with an applicable size of φ40 × 1 mm was prepared using the hydro-thermal method. The crystal exhibits good crystallinity and scintillation properties with a 63.94-arcsec full-width at half-maximum (FWHM) in the X-ray rocking curve (XRC) spectrum, 8% luminous non-uniformity, emission at 389 nm in the X-ray excited luminescence spectrum, fast response and 5.5% BGO luminous intensity. Furthermore, an X-ray pinhole imaging system of nanosecond temporal resolution with a ZnO:Ga single-crystal image converter was established to diagnose the cathode electron emission spatial distribution of an intense current diode. Results for shutter times of 4 μs and 5 ns were obtained, which directly represent the cathode electron spatial distribution throughout the entire pulse duration and during a certain moment of the pulse, respectively. The results demonstrate that the large ZnO:Ga single crystal can diagnose the spatial distribution of cathode electron emission in an intense current diode with high temporal resolution and provide new solutions for high-temporal-resolution diagnosis of a pulse radiation field.

Aluminum and gallium nuclei as microscopic probes for pulsed electron-nuclear double resonance diagnostics of electric-field gradient and spin density in garnet ceramics doped with paramagnetic ions

The presence of aluminum and gallium isotopes with large nuclear magnetic and quadrupole moments in the nearest environment of impurity ions Mn2+ and Ce3+ in garnets made it possible to use hyperfine and quadrupole interactions with these ions to determine the spatial distribution of the unpaired electron and the gradient of the electric field at the sites of aluminum and gallium in the garnet lattice. High-frequency (94 GHz) electron spin echo detected electron paramagnetic resonance and electron-nuclear double resonance measurements have been performed. Large difference in the electric field gradient and quadrupole splitting at octahedral and tetrahedral sites allowed identifying the positions of aluminum and gallium ions in the garnet lattice and proving that gallium first fills tetrahedral positions in mixed aluminum-gallium garnets. This should be taken into account in the development of garnet-based scintillators and lasers. It is shown that the electric field gradient at aluminum nuclei near Mn2+ possessing an excess negative charge in the garnet lattice is ca. 2.5 times larger than on aluminum nuclei near Ce3+.

Study of electron transport in the functionalized nanotubes and their impact on the electron transfer in the active site of horseradish peroxidase

Electrochemical characterization of functionalized carbon nanotubes (f-CNT) including carboxyl (CNT-COOH), amine (CNT-NH2) and hydroxyl (CNT-OH) functional groups were studied using differential pulse voltammetry (DPV). The current-voltage (I-V) curves were obtained from each system and the effect of f-CNT on redox interaction of horseradish peroxidase (HRP) immobilized on the electrode surface was investigated. The non-equilibrium Green's function (NEGF) combined with density functional theory (DFT) were used to study the transport properties of f-CNT. Additionally, the effect of the number of functional groups on transport properties of CNT, I-V characteristics, electronic transmission coefficients and spatial distribution of f-CNTs have been calculated and analyzed. The results showed that the carboxyl derivative has larger transmission coefficients and current value than other f-CNTs. Then, the effect of functional groups on the electron transport in heme group of HRP is discussed. Finally, the effect of a covalent bond between active site amino acids and amine functional group of CNT was investigated and discussed.

Tunable electric properties of bilayer InSe with different interlayer distances and external electric field

Using density functional theory we explore the band structure of bilayer Indium selenide (InSe), and we find that the van der Waals interaction has significant effects on the electric and optical properties. We then explore the tuning electronic properties by different interlayer distances and by an external vertical electric field. Our results demonstrate that the band gaps of bilayer InSe can be continuously tuned by different interlayer coupling. With decreasing interlayer distances, the tunable band gaps of bilayer decrease linearly, owing to the enhancement of the interlayer interaction. Additionally, the band structure of bilayer InSe under external vertical fields is discussed. The presence of a small external electric field can make a new spatial distribution of electron–hole pairs. A well separation based on the electrons and holes, localized in different layers can be obtained using this easy method. These properties of bilayer InSe indicates potential applications in designing new optoelectronic devices.