In order to investigate the strong catalytic activities of Cu nanoparticles, we have measured the electronic states of oxygen and carbon monoxide-exposed Cu nanoparticles on the rutile TiO2(110) surfaces by synchrotron radiation photoelectron spectroscopy. After depositing Cu on the oxygen rich TiO2(110) (O-TiO2) surface, the Ti 3d state appeared due to the disappearance of the oxygen adatoms by reaction

Amorphous, partially crystalline and polycrystalline indium sulphide (In2S3) obtained on the heat treatment of wet-chemically synthesized In2S3 powders, at 373, 523 and 673 K temperatures respectively in argon atmosphere have been examined by X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. The binding energies of In(3d) and S(2p) electrons decrease on the transformation of the compound

The electronic properties, bonding structure and mechanical behaviours of amorphous carbon nitride (a-CNx), silicon doped a-CNx (a-CNx:Si) and boron doped a-CNx (a-CNx:B) thin films alloys were studied by the C K-edge, N K-edge x-ray absorption near edge structure (XANES) and valence band photoelectron spectroscopy (VB-PES). The a-CNx:Si and a-CNx:B shows higher Young’s modulus compare to a-CNx thin

Studies on electron and positron scattering from acetylene are very important for their applications in the plasma and astronomical environments. In view of such importance, we have performed the cross section calculations for electron and positron scattering from acetylene molecule using the optical model potential method with an analytically obtained static potential. In the present study, the charge

Energy absorption mechanisms in amorphous carbon under irradiation by 0.03–17.4 keV photons is studied by Monte Carlo simulation with accounting for the cascade decays of inner-shell vacancies and tracking all secondary electrons and photons including very-low-energy ones. Energy absorption by the atoms of the sample that underwent initial ionization by incident photons is only important at energies

Molecular materials have emerged as highly flexible platform for photovoltaic and light-harvesting applications. One of the most important challenges for this class of materials is the trapping of charge carriers in bound electron–hole pairs, which severely limits the free charge carrier generation. Here, we demonstrate a significant modification of the exciton dynamics in thin films of endohedral

The novel studies of the dense plasma on transition properties and level structures for H-like Carbon, Nitrogen and Oxygen ions are presented. Plasma effect is included through the confined ion sphere plasma model. We have also included relativistic effects through mass-correction, Darwin and spin-orbit terms during the calculation. The energy level shift, oscillator strengths, transition rates, plasma

Deep knowledge on electronic and structural properties allows building electronic and optical devices for specific applications, such as light emitting diodes, laser transistors, gas sensors and solar cells. In this work, we present a discussion about the local and global distortions on the structural and electronic levels for undoped and Tb/Yb co-doped BaZrO3 (BZO), synthesized via microwave assisted

Access to accurate reference data is a prerequisite in order to translate chemical shifts to an absolute scale for inner-shell ionization energies. Calibration standards for oxygen 1s (O 1s) ionization energies are less well established than, for instance, for carbon 1s. To improve upon this situation, adiabatic and vertical O 1s ionization energies for gaseous carbon dioxide (CO2) are critically reviewed

Time-resolved angle-resolved photoemission spectroscopy is one of the most powerful pump–probe measurements of materials driven far from equilibrium. Unlike the linear-response regime, where the frequency-dependent response function is independent of time, in a far-from-equilibrium experiment, the response function depends on two times in the time domain. In this work, we describe how one can use time-dependent

Time- and angle-resolved photoemission spectroscopy has played an important role in revealing the non-equilibrium electronic structures of solid-state materials. The implementation of high harmonic generation to obtain a higher photon energy also allows us to investigate the wide Brillouin zone on a time scale below 100 fs. In this article, we review our recent studies using high-harmonic-generation-laser-based

The pursuit of a comprehensive understanding of the dynamical nature of intertwined orders in quantum matter has fueled the development of several new experimental techniques, including time- and angle-resolved photoemission spectroscopy (TR-ARPES). In this regard, the study of copper-oxide high-temperature superconductors, prototypical quantum materials, has furthered both the technical advancement

FeSexTe1−x compounds display a rich phase diagram, ranging from the nematicity of FeSe to the (π,π) magnetism of FeTe. We focus on FeSe0.4Te0.6, and exploit tr-ARPES to study its ultrafast electron dynamics following photoexcitation by near-infrared pump pulses. By exploiting probe-polarization-dependent matrix element effects, we reveal a photoinduced long-lived state, lasting for a few tens of picoseconds

While peak fitting of spectra/data is frequently performed in science, recent reports suggest that the quality of peak fitting in the scientific literature is often inadequate. Here, we describe a new statistical tool for determining the quality of fitting protocols, illustrating this capability with X-ray photoelectron spectroscopy (XPS) data. This tool, box plots of random starting conditions and

The quasiparticle spectra of atomically thin semiconducting transition metal dichalcogenides (TMDCs) and their response to an ultrafast optical excitation critically depend on interactions with the underlying substrate. Here, we present a comparative time- and angle-resolved photoemission spectroscopy (TR-ARPES) study of the transient electronic structure and ultrafast carrier dynamics in the single-

Based on both, ab-initio cluster calculations as well as periodic density functional based loss function calculations, we have assigned the origins of the valence electron excitation regime in electron energy loss spectra of well-ordered ceria films in (111) orientation at various states of reduction as well as after exposing the reduced films to hydrogen from the gas phase (Li et al, Angew. Chem.

Auger electron spectroscopy (AES) has been a widely used technique for elemental composition determination. However, it is difficult to be used for characterization of materials with the identical or similar elemental compositions, such as sp2-hybridization materials. In addition, reflection electron energy loss spectroscopy (REELS) also shows a high degree of spectrum similarity for allotropic materials

The present work investigates the chemical compatibility of La2NiO4+δ (LN) and La2Mo1.5W0.5O9 (W-LMO) as cathode/electrolyte and NiWO4 (NW)/La2Mo2O9 (LMO) as anode/electrolyte material for solid oxide fuel cell (SOFC) application respectively. The x- ray diffraction (XRD) study of LN/W-LMO shows the existence of five phases viz., La2NiO4+δ, La2Mo1.5W0.5O9, NiWO4, NiO and La1.77Mo1.77O8.001. Whereas

Changes of the electronic structure of FeTe1−xSex (x = 0, 0.3) upon ultrafast excitation with near-infrared laser pulses are investigated using time- and angle-resolved extreme ultraviolet photoemission spectroscopy. At different temperatures and for different doping levels we observe a global oscillation of energy bands near the Fermi energy driven by the coherent excitation of the A1g(Te) phonon

In this work, the X-ray absorption spectroscopy (XAS), and emission spectra spectroscopy (XES) carried out in synchrotron radiation, were employed to evaluate the electronic structure, and bandgap energy of perovskite manganese: LaSr2Mn2O7, La1.2(Ba, Ca)1.8Mn2O7 and La0.95Ba0.05MnO3 single crystals. Atomic multiple calculations also have been utilized to assess the Jahn-Teller distortion and extracting

The cascade decay processes from the 1s-core-hole state of Ar ion have been studied theoretically via straightforward construction of de-excitation trees and high-accuracy level-to-level calculations using the flexible atomic code (FAC). The final charge state distribution (FCSD), contributions of different cascade routes to the FCSD, and the main production pathways of each Ari+ ion which are never

In this work, we present the CoESCA station for electron–electron coincidence spectroscopy from surfaces, built in a close collaboration between Uppsala University and Helmholtz-Zentrum Berlin at the BESSY II synchrotron facility in Berlin, Germany. We start with a detailed overview of previous work in the field of electron–electron coincidences, before we describe the CoESCA setup and its design parameters

In the present work, the effect of the oxygen partial pressure (OPP) has been studied on the electronic structure of the Ce0.95Fe0.05O2-δ thin film (TF) through Raman spectroscopy, atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS). The varying OPP, from 200 mTorr to 1 mTorr, was observed to vary the oxidation conditions during TF deposition. The oxygen valency was estimated

XPS being important study for the analysis of chemical state and composition at the surface level along with the bonding between elements. XPS study was carried out for the optimized spray deposited ZnS0.4Se0.6 thin films, which is a prominent IIVI ternary chalcogenide optoelectronic material. Core spectra of Zn 2p, S 2p, Se 3d, and Se 3p were recorded for the analysis. As sulfur and selenium coexist

A many-body photoemission theory based on Keldysh nonequilibrium Green's functions is developed and applied to photoemission from extended states of organic molecules and their crystals, in particular excited by ultraviolet and soft X-ray radiation. In this energy region, electron-phonon interaction and radiation filed screening play some important roles. To incorporate the latter effects, we should

Photoelectron emission from the valence shell of biologically relevant tetrahydrofuran (THF) molecule is studied. Energy and angular distributions of photoelectrons from THF ionized by a He(I) vacuum ultraviolet (VUV) photon source are measured. Theoretical calculations performed for the binding energies of orbitals and photoelectron intensities are in reasonable agreement with measurement. The observed

This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces

Our study showed that full-Heusler Sc2CrGe displays half metallic ferromagnetism with an energy gap of 0.57 eV and a spin-flip gap of 0.12 eV in the majority spin channel at an optimization equilibrium lattice constant of 6.5 Å. In this study, we investigate extensively the electronic and magnetic features of the (111), (001), and (110) surfaces and the interface with the semiconductor InSb (111) via

We report a theoretical investigation of the (e, 2e) triple-differential cross sections of tetrahydropyran and 1,4-dioxane molecules using multicenter distorted-wave method. Previous experiments [J. Chem. Phys. 140, 214312 (2014).] with 250 eV impinging electron are available for comparison. The multicenter distorted-wave calculations well describe the measurements, especially in the binary region

Surface chemical analysis by XPS is more than 60 years old. During the last 15 years ther-e has been an explosive growth in the publication of XPS peak-fits and interpretations. Unfortunately, these publications suffer from a variety of problems in reliability and usefulness because the new authors are not familiar enough with the science and application of XPS, chemical state assignments, and peak-fitting

Density functional theory was utilized to simulate the electronic band structure and optical spectra of double walled (4, 4) @ (8, 8) carbon nanotubes. The dielectric constants and dielectric function were calculated for the perpendicular and parallel to the tube axis polarizations. The output indicates that for the DWCNTs, the effect of the 2pz orbitals overlapping on the static refractive index in

High-resolution C K-edge near-edge X-ray absorption fine structure (NEXAFS) spectra of non-substituted alkanethiolate self-assembled monolayers (SAMs) on Au(111) and Ag(111) were studied, with a particular emphasis on their fine structure and temperature dependence. Depending on the orientation of the light polarization with respect to the surface normal, the spectra were either dominated by the 'C−H'

Alkali metal dosing (AMD) has been widely used as a way to control doping without chemical substitution. This technique, in combination with angle resolved photoemission spectroscopy (ARPES), often provides an opportunity to observe unexpected phenomena. However, the amount of transferred charge and the corresponding change in the electronic structure vary significantly depending on the material. Here

Angular distribution studies are made for L3 sub-shell X-rays of high Z elements; W, Pt, Hg, Pb, and U in the angular span 0°–180° at incident photon energies; near L3 edge, where considerable anisotropy is anticipated and at 60 keV, the energy of experimental interest from standard laboratory source Am-241. Angular distribution of X-rays originating from L3 sub-shell vacancies for each element is

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

Abstract 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

Abstract The vacuum-ultraviolet photoionization efficiency spectroscopy (PIES) of carbon monoxide in a region 575–890 A 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

Abstract 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

Abstract Hydrogen peroxide (H2O2) is an important compound in several chemical processes that take place in outer space. As the molecule presents a considerable low θ H O O H 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

Abstract 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

Abstract 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

Abstract 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- 2 τ , 0) diffraction peaks from sinusoidal antiferromagnetic spin order in multiferroic

Abstract 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

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

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

Abstract 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

Abstract 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

Abstract 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

Abstract 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

Abstract 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

Abstract 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

Abstract 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

Abstract 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

Abstract 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