We report the gas-phase UV photoelectron spectra (UPS) of some arylboronic acids for the first time. The electronic structures of 2-methyl-, 3-methyl- and 3-chloro-phenylboronic acids and 3-thienyl-boronic acid have been studied in the gas phase by HeI/HeII photoelectron spectroscopy and EOM-CCSD quantum chemical calculations. The comparison of the spectra of arylboronic acids with the spectra of toluene

We have investigated the relationship between the transport properties and electronic states of fluorine-doped tin dioxide (FTO) films prepared by ultrasonic assisted mist deposition. The resistivity of the films has the minimum against F/Sn ratios caused by the saturation of carrier concentration. The core-level and valence band PES spectra revealed that there were fluorine ions with two different

The halide perovskite CsPbBr3 compound have a huge interest this last years as a promising perovskite for photovoltaic application due to their properties, as known in photovoltaic field the gap value is a major element who influences on the efficiency of panels. In this work, the electronic and optical properties of this compound are investigated using ab initio calculation. In addition, we applied

The photoelectron spectrum (PES) of trans-1,2-C2H2Cl2 has been measured with the resonance lines in He, Ne and Ar. These spectra are compared to the threshold photoelectron spectrum (TPES) recorded using synchrotron radiation. Nine mostly well separated photoelectron bands are observed at adiabatic ionization energies of 9.633 eV, 11.840 eV, 12.044 eV, 12.582 eV, 13.581 eV, 14.081 eV, 15.724 eV and

Oxynitride perovskites are an emerging class of materials that have intriguing electrical and optical properties that can be used for a wide variety of novel applications. The arrangement of the anions significantly drives these properties, but it is difficult to assess the anion arrangements in thin film samples. Inverse photoelectron holography is an atomic resolution holography technique that can

The vacuum-ultraviolet photoionization efficiency spectroscopy (PIES) of carbon monoxide in a region 575–890 Å has been investigated with time-of-flight (TOF) photoionization mass spectrometry (PIMS) by using tunable synchrotron radiation (SR). Three photoionization thresholds were determined to be 14.015, 16.550 eV and 19.670 eV for the X2Σ+, A2Π and B2Σ+ states of CO+, respectively, which are in

Following a method originally proposed by Folkesson and Larsson, linear relationships between atomic charges and experimentally determined core-electron ESCA shifts obtained from model compounds were established. The relations revealed for metal ions allow subsequent characterisation of changes in the charge on metal ion sites, thereby enabling the study of the relation between metal ion charge and

Electrostatic energy analyzers are key instruments in the wide field of the Electron Spectroscopy, and the Auger Electron Spectroscopy is one of commonly used technique within this area. The paper presents a new energy analyzer based on combination of a face-field and CMA configurations and some experimental Auger spectra obtained from nanostructures synthesized. The data obtained show that the presented

The progress in the design of a perspective alloy catalyst relies on correct interpretation of its photoelectron spectra. Particularly, X-ray photoelectron spectroscopic (XPS) analysis of platinum-copper alloys represents a serious challenge for both qualitative and quantitative analyses due to the complexity of the Pt 4f spectra arising from its overlapping with the Cu 3p region. Studies regarding

Hydrogen peroxide (H2O2) is an important compound in several chemical processes that take place in outer space. As the molecule presents a considerable low θHOOH internal rotational barrier regarding the interconversion to the trans structure, such conformation may be accessed when at the stratosphere. Hence, in this work, a systematic computational investigation on the electron interactions with H2O2

With flexibility in tuning their electric and magnetic properties, multiferroics can be used in information exchange and storage in ways that are very different from the present electronic materials. Here we use resonant soft X-ray scattering spectroscopy to study the F-type (0,τ,0) and C-type (0, 1–2τ, 0) diffraction peaks from sinusoidal antiferromagnetic spin order in multiferroic DyMnO3. By comparing

We present excitation energies, emitted photon wavelength during the transition from upper level to lower level, lifetimes, transitions rates and other transition parameters for first fine structure 200 levels of W LXVII and W XLIX by using Multi-Configuration Dirac-Fock (MCDF) scheme in our calculations. We endorse that contributions of relativistic effects QED and Breit corrections in energies of

The positron characteristics such as chemical potential, affinity, effective mass and diffusion constant in AlSb indirect band-gap semiconductor are investigated at zero pressure and under compression. The calculations are mainly performed in the framework of a pseudopotential approach. We follow the evolution of all features of interest as a function of pressure. Our results show that upon compression

The electronic properties of hole- and electron-doped manganites were probed by a combination of x-ray absorption and photoemission spectroscopies. Hole-doped La0.7Ba0.3MnO3 and electron-doped La0.7Ce0.3MnO3 thin films were epitaxially grown on SrTiO3 substrates by means of pulsed laser deposition. Ex-situ x-ray diffraction demonstrated the substrate/film epitaxy relation and in-situ low energy electron

There is a need to develop an automatic spectral analysis method integrated with reference database as the reference database builds up. At the time of spectral analysis, the compound ratio is often estimated by comparing a measured spectrum with reference spectra of known single-phase compound samples. However, it is difficult to automate all processes, and there is the problem that the operator's

The substituent effects on π-orbital energies in three benzene derivatives have been examined on the basis of data provided by HeI ultraviolet photoelectron spectroscopy (UPS). We focus on cooperative action of substituents when acting on the π-electrons of benzene ring. We present UPS of substituted benzenes: 4-methoxybenzoic acid (MBA), 2,3,5,6-tetramethyl-nitroaniline (TMNA) and pentafluorobenzaldehyde

In this work, a theoretical investigation on the electron interactions with the C2H6O2 isomers ethylene glycol (ETG) and dimethyl peroxide (DMP) is presented. Differential cross sections (DCS), integral cross sections (ICS), and momentum transfer cross sections (MTCS) for elastic scattering as well as total cross sections (TCS) and total absorption cross sections were determined in the 1–500 eV range

Using a combination of spectral simulation with FEFF and experimental data for metallic Ce, it has been possible to extract the Cerium Oxide-only M4,5 X-ray Emission Spectrum (XES) from an experimental result, which had been produced utilizing a combined CeOxide/Ce sample. It is shown that the XES emission for CeOxide-only is significantly different for the M4 and M5 edges, with the M4 XES consistent

A 90°-deflection imaging electron analyzer for measuring wide 2D angular distribution and perpendicular spin texture is proposed. This analyzer, which we call “right-angle-deflection imaging analyzer (RADIAN)”, provides electrostatic 90°-deflection and 2D focusing of an electron beam. Here a large acceptance angle comparable to that of cylindrical mirror analyzer (CMA) is achieved without using a grid

We have functionalized multiwall carbon nanotubes (MWCNTs) with the composition of SiO2 and TiO2 (MWCNTs:TiO2:SiO2) at different Ti:Si stoichiometric ratios (Ti:Si ≈ 6:6 at% and ≈10:10 at%) using the hydrothermal process. The micro-structural, electronic and electrical properties of the unfunctionalized and functionalized MWCNTs were studied. Changes in surface morphology, degree of hybridization,

The electronic structures of an unsaturated amide, thioamide and dithionoester have been studied in the gas phase by HeI photoelectron spectroscopy and quantum chemical calculations. The comparison of measured spectra with the spectra of related compounds reveals the effects of intramolecular interactions in these molecules. The electronic structures deduced from the spectra are then related to some

Core-hole creation and decay are of tremendous importance in both theory and applications. However, different ionization approaches and decay channels, especially at L-shell, bring many challenges to accurate simulation. In order to understand the ionization state effects on the creation and decay at L-shell hole, we performed a theoretical study of photon/electron-impact L-shell ionization of differently

Tungsten carbide-titanium carbide composite of six different compositions (in the range 1−15 wt% TiC) prepared by arc plasma melting has been evaluated for the first time by spectroscopic methods such as X-ray photoelectron spectroscopy (XPS), micro Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy. From XPS, the presence of elements like W, Ti, C and O were identified unambiguously

We report on the calculation of the structural, electronic, magnetic and half-metal properties of the rocksalt CsTe compound using the first principles method which is based on density functional theory. Although this compound does not possess any transitional metal in its formula, it is found to carry the half-metallic ferromagnetic property at bulk as well as the surfaces. The energy gap is equal

Trace U species (i.e., ppm) found in the combined solid and liquid residues from uranium milling operations, known as tailings, are of scientific interest as tailings management facilities (TMFs) are designed to keep U species and other potentially harmful substances sequestered as solid species to limit exposure to the environment. Use of X-ray microprobe to study U within solid tailings is challenging

We have calculated atomic data such as energy levels, transition wavelengths, oscillator strengths, transition rates, lifetimes and Collision cross-section for Sn3+ and Sn4+ ions. We have employed Flexible atomic code (FAC) in our computations. We have computed lowest 31 and 17 fin. structure levels for Sn3+ and Sn4+ resp. We have provided transition data for all electric dipole (E1), magnetic dipole

The interaction of an ion with surrounding solvent molecules is revealed by X-ray absorption spectroscopy in transmission mode for the case of calcium dication dissolved in pure water, methanol and ethanol at the Ca K and L2,3-edges. The near-threshold K-shell excitation leads to two distinct solvent-dependent features, the Ca 1s to 3d and 4p electronic transitions, clearly indicating the ligand field

The angular distribution of Auger electron following photoionization in Xe atom is investigated using the multiconfiguration Dirac-Fock (MCDF) method and the density matrix theory. The alignment parameters of residual ions produced by the np3/2(n=2−5) and md3/2,5/2(m=3,4) sub-shell photoionization and the anisotropic angular parameters of Auger electron for different transition channels are calculated

Effect of Ca – doping on electronic structure and ferroelectric properties have been studied on PLD grown Bi1-xCaxFeO3/SNTO (x = 0.05, 0.10, 0.20) films. The structural study confirms single crystalline (100) oriented epitaxial growth of the films. The observed improvement in the ferroelectric behavior with an increase in Ca – doping has been attributed to the strong hybridization between Fe3d–O2p

Electron energy-loss spectra were measured in isoxazole in the excitation energy range 3.5−10 eV to investigate the valence excited states. Spectra recorded at different scattering conditions enabled the identification of the singlet and triplet states and the determination of their vertical excitation energies. The two lowest energy triplet bands, ππ* 13A' and ππ* 23A' at 4.20 and 5.30 eV, respectively

The thin oxide layers forming on the metal surfaces of metals determine their interactions with the environment and have a strong influence on the materials properties such as corrosion resistance. Such oxide layers typically have a thickness in the range of a few nanometres, which is a challenge for the analysis of their chemical nature and structure. To characterize such materials and surfaces, XPS

We analyzed two amorphous multilayer nanostructures (MLNS) [(CoFeB)60C40/SiO2]200 and [(CoFeB)34(SiO2)66/C]46 with the same element composition, but with the inverse location of the non-metallic phases C and SiO2 in the metal-composite layers or interlayers. Based on the analysis of XPS and X-ray absorption spectra, it was found that in the metal-composite layers the chemical bonds prevailing at the

The quest for mapping the femtosecond dynamics of the electronic band structure of complex materials over their full first Brillouin zone is pushing the development of schemes to efficiently generate ultrashort photon pulses in the VUV energy range. At present, the critical aspect in time- and angle-resolved photoelectron spectroscopy (TR-ARPES) is to combine a high photon energy with high photoemission

We report on the growth of a Fe/Co bilayer on W(110) and its electronic and magnetic structure characterization by means of low energy electron diffraction and spin-resolved photoemission spectroscopies. The Co bottom layer, investigated in the thickness range from 2 to 10 monolayers (ML), relaxes immediately to its bulk hcp structure and is therefore used to provide an hexagonal top surface for the

By using first-principles calculations, the electronic and optical properties of GeC sheet under strain have been investigated. The results demonstrate that both biaxial compressive and tensile strain change the band gap of GeC sheet. The capability of direct to indirect band gap transition is observed by exerting the in-plane biaxial strain on GeC sheet. Also, by applying the tensile (compressive)

Ultra-nano-crystalline diamond (UNCD) thin films with average thickness ∼200 nm, were grown on n-type mirror polished silicon (100) substrates using microwave plasma enhanced chemical vapour deposition system in different gas (H2 - N2 - Ar - CH4) composition plasma atmospheres at 1200 W (2.45 GHz) and in a pressure of 120 Torr with plasma-temperature ∼475 °C. Raman spectroscopy was used for microstructural

Acrylonitrile (ALN) and acetonitrile (ATN) are two important interstellar molecules that contain nitrogen atoms. Herein, we explore the proton transfer processes occurring in gaseous clusters of ALN and ATN molecules with the aid of synchrotron vacuum ultraviolet radiation. We investigated the proton transfer phenomenon by use of time-of-flight mass spectrometry as well as theoretical calculations

In this work, glycine-aided combustion synthesis of spinel-type MnCo2−xDyxO4 (x = 0.02, 0.04 and 0.06 %) nanocrystalline powders is presented. The mechanism involved in the chemical synthesis is briefly discussed. The integrity of the synthesized nanocrystalline powders was investigated and evaluated in correlation with dysprosium levels. Powder X-ray diffraction and Fourier-transform infrared spectroscopy

The electronic structure of 1,1-dithiomethyl-2-nitro-ethene (DTMNE) has been studied in the gas phase by HeI ultraviolet photoelectron spectroscopy and quantum chemical calculations. The comparison of the DTMNE spectrum with the spectra of related compounds: nitroethene, and 1,1-dithiamethyl-ethenes shows the intramolecular interactions between the nitro group, CC bond and thiomethyl groups. The electronic

The oxidation of UN0.1 was studied under UHV conditions with comparison to U and UN0.68, and the nitriding effect on the electronic structure is included. A doublet characteristic of U5d spectra is evident with significant signal at 94.3 eV in the nitride samples, which is attributed to the UN component. Similar to UN0.68, a correlative oxidation behavior of UN0.1 is identified, and the multistage

Energy level alignment at the interface of ZnO with monolayer sheets of graphene oxide (GO), reduced graphene oxide (RGO), and simultaneously reduced and doped graphene oxide by ammonia plasma treatment (APGO) have been investigated using the photoelectron spectroscopy. The difference in surface sensitivity of XPS and UPS has been utilized to deduce the energy band diagram. The measurements reveal

We investigate the magnetism and the electronic structure of body centred cubic, Fe0.8Ni0.2 alloy. While the magnetic moment of pure Fe and the alloy in bcc phase are almost similar, the hysteresis loop exhibits soft magnetic behavior. Transport measurements exhibit hysteresis in cooling and heating cycles indicating possibilities of structural change in the alloy. Photoemission results exhibit signature

This paper presents the electronic structure and optical behavior of Sn1-xFexO2 (0 % ≤ x ≤ 7 %) nanoparticles synthesized using co-precipitation assisted hydrothermal method. The structural properties of as-synthesized nanoparticles were examined using XRD and Raman spectroscopy. The XRD results demonstrated that all the samples are crystallized in tetragonal (rutile) crystal structure without any

Gold-implanted aluminum films are used to investigate how reflection electron energy loss spectra (REELS) change due to the presence of a small concentration of heavy atoms at a specific depth. Au ions were implanted with 30, 100 and 300 keV energy. REELS spectra were taken at energies between 10 and 40 keV. Large changes in the REELS spectra are observed after Au implantation, but the nature of the

The results of investigations conducted on the valence band structure of the near-surface atoms of niobium (Nb) sample, taken from a sheet that is used for fabricating superconducting radio frequency (SRF) cavity, are presented. The valence band electronic states were excited using low energy (≤50 eV) ultraviolet radiation. It was observed that a) the valence band spectrum primarily consists of oxygen

Recent developments yielding intense and short light pulses in the atto-second regime makes it possible to address fundamental questions on the time evolution of the electron dynamics. We demonstrate in our studies that electron pair emission from surfaces holds the promise to unravel the time scale of correlated electron dynamics. This can be achieved without atto-second light sources. We will discuss

Implementation of in-situ and operando experimental set-ups for bridging the pressure gap in characterization techniques based on monitoring of photoelectron emission has made significant achievements at several beamlines at Elettra synchrotron facility. These set-ups are now operational and have been successfully used to address unsolved issues exploring events occurring at solid–gas, solid–liquid

The development of ultra-bright extreme ultraviolet (EUV) and X-ray free electron laser (FEL) sources has enabled the extension of wave-mixing approaches into the short wavelength regime. Such a class of experiments relies upon nonlinear interactions among multiple light pulses offering a unique tool for exploring the dynamics of ultrafast processes and correlations between selected excitations at

A momentum resolved resonant inelastic X-ray scattering (qRIXS) experimental station with continuously rotatable spectrometers and parallel detection is designed to operate at different beamlines at synchrotron and free electron laser (FEL) facilities. This endstation, currently located at the Advanced Light Source (ALS), has five emission ports on the experimental chamber for mounting the high-throughput

The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducting surface in place of the CNT. Results from the DFT solution include the spatial distribution of charge density, the changes to the highest occupied molecular orbital (HOMO) induced by an external field and a comparison

More than a century after the discovery of the electron, there are still fundamental, yet unresolved, questions concerning the generation-ejection mechanism of the ubiquitous Secondary Electrons (SEs) from a solid surface. Broadness of the field of application for these SEs makes it desirable to be able to control this phenomenon, which requires the understanding of the elementary physical mechanism

Three approaches for the measurement of charge density distributions in nanoscale materials from electron optical phase images recorded using off-axis electron holography are illustrated through the study of an electrically biased needle-shaped sample. We highlight the advantages of using a model-based iterative algorithm, which allows a priori information, such as the shape of the object and the influence

Two-dimensional materials, such as graphene, are usually prepared by chemical vapor deposition (CVD) on selected substrates, and their transfer is completed with a supporting layer, mostly polymethyl methacrylate (PMMA). Indeed, the PMMA has to be removed precisely to obtain the predicted superior properties of graphene after the transfer process. We demonstrate a new and effective technique to achieve

The study of Secondary Electron Yield (SEY) is widely performed to address important properties of materials to be used in a very wide spectrum of applications. It is, therefore, extremely important to understand the SEY dependence on material type, surface contaminants, structural quality and surface damage. We review here our recent studies of such items performed by looking at some representative

Time-of-flight spectrometer configurations combined with position sensitive single particle counting detectors have been simulated with a Monte Carlo code to find an efficient solution for coincident low energy electron detection. Photoemission experiments on polycrystalline silver have been performed at a synchrotron radiation facility with a likewise wide-angle ARPES (angle resolved photoemission

In the Fowler-Nordheim regime of Scanning Tunneling Microscopy (STM) the tip-target distance is few nanometers to few tens of nanometers. In this situation the tunneling between tip and target is completely suppressed. Instead, electrons can be field-emitted from the tip and their impact with the target might excite electrons off the surface. Under certain circumstances, the excited electrons escape

Graphene coated nickel electron sources have been recently reported to have significant advantages over state-of-the-art conventional tungsten cold field emission sources for electron microscopy/lithography applications. In this article, noise characteristics and lifetime measurements of a graphene-coated point-cathode emitter are presented in a vacuum chamber with a base pressure of 2×10−9 Torr. The