Search results for "Absorption"
showing 10 items of 2701 documents
Structural properties of the quaternary Heusler alloy Co2Cr1−xFexAl
2007
The quarternary substitutional series Co2Cr1?xFexAl was investigated by means of surface and bulk sensitive techniques in order to exploit its structural and compositional properties. Both bulk and powder samples of the alloy series were investigated to obtain specific information about this material.The long range order was determined by means of x-ray diffraction and neutron diffraction, while the site specific (short range) order was proved by extended x-ray absorption fine structure spectroscopy. The magnetic structure was investigated by M?ssbauer spectroscopy in transmission and scattering modes in order to compare and separate powder and bulk properties. The chemical composition was …
Structural properties of the quaternary Heusler compound Co2 Cr1−x Fex Al
2006
Abstract The structural and chemical properties of the quaternary Heusler compound Co2 Cr1−x Fex Al were investigated comparing powder and bulk samples. The long range order was determined by means of X-ray diffraction, while the site specific (short range) order was proved by the extended X-ray absorption fine structure method (EXAFS). The chemical composition was analysed by means of X-ray photo emission spectroscopy (XPS) combined with Auger electron spectroscopy (AES) depth profiling. The results from these methods are compared to get a detailed idea about the differences between surface and bulk properties and appearance of disorder in such alloys.
Fabrication of layered nanostructures by successive electron beam induced deposition with two precursors: protective capping of metallic iron structu…
2011
We report on the stepwise generation of layered nanostructures via electron beam induced deposition (EBID) using organometallic precursor molecules in ultra-high vacuum (UHV). In a first step a metallic iron line structure was produced using iron pentacarbonyl; in a second step this nanostructure was then locally capped with a 2-3 nm thin titanium oxide-containing film fabricated from titanium tetraisopropoxide. The chemical composition of the deposited layers was analyzed by spatially resolved Auger electron spectroscopy. With spatially resolved x-ray absorption spectroscopy at the Fe L₃ edge, it was demonstrated that the thin capping layer prevents the iron structure from oxidation upon e…
Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy
2018
AIF acknowledge support by the US Department of Energy, Office of Basic Energy Sciences under Grant No. DE-FG02 03ER15476. AIF acknowledges support by the Laboratory Directed Research and Development Program through LDRD 18-047 of Brookhaven National Laboratory under U.S. Department of Energy Contract No. DE-SC0012704 for initiating his research in machine learning methods. The help of the beamline staff at ELETTRA (project 20160412) synchrotron radiation facility is acknowledged. RMC-EXAFS and MD-EXAFS simulations were performed on the LASC cluster-type computer at Institute of Solid State Physics of the University of Latvia.
ODS steel raw material local structure analysis using X-ray absorption spectroscopy
2015
Oxide dispersion strengthened (ODS) steels are promising materials for fusion power reactors, concentrated solar power plants, jet engines, chemical reactors as well as for hydrogen production from thermolysis of water. In this study we used X-ray absorption spectroscopy at the Fe and Cr K-edges as a tool to get insight into the local structure of ferritic and austenitic ODS steels around Fe and Cr atoms and its transformation during mechanical alloying process. Using the analysis of X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) we found that for austenitic samples a transformation of ferritic steel to austenitic steel is detectable after …
Many-body perturbation theory calculations using the yambo code
2019
Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…
Chemical Vapor Deposition Synthesis and Terahertz Photoconductivity of Low-Band-Gap N = 9 Armchair Graphene Nanoribbons.
2017
Recent advances in bottom-up synthesis of atomically defined graphene nanoribbons (GNRs) with various microstructures and properties have demonstrated their promise in electronic and optoelectronic devices. Here we synthesized N = 9 armchair graphene nanoribbons (9-AGNRs) with a low optical band gap of ∼1.0 eV and extended absorption into the infrared range by an efficient chemical vapor deposition process. Time-resolved terahertz spectroscopy was employed to characterize the photoconductivity in 9-AGNRs and revealed their high intrinsic charge-carrier mobility of approximately 350 cm2·V-1·s-1.
Influence of the filling factor on the spectral properties of plasmonic crystals
2006
Plasmonics crystals (PCs) comprised of finite-size triangular lattices of gold bumps deposited on a gold thin film are studied by means of a near-field optical microscope. The plasmonic crystals fabricated by electron-beam lithography are illuminated by an incident surface plasmon polariton excited in the Kretschmann-Raether configuration at the gold/air thin-film interface for incident free-space wavelengths in the range $740--820\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$. Based on the measurement of the surface plasmon polariton (SPP) damping distance in the crystals, the existence of a band gap for an incident SPP traveling along the two symmetry axes $\ensuremath{\Gamma}M$ and $\ensuremath…
Theoretical absorption and emission spectra of 1H- and 2H-benzotriazole
2003
Excitation energies, dipole moments, and transition properties for the lowest-lying 1(π, π*) and 1(n, π*) electronic states of two benzotriazole tautomers have been studied at the complete active space (CAS) SCF and multiconfigurational second-order perturbation (CASPT2) levels. With these results, the UV absorption spectra of 1H- and 2H-benzotriazole were first described individually, and then they were considered simultaneously in order to better understand the experimental, observed spectrum of benzotriazole. Aspects of the fluorescence of the compound have been also analyzed. The spectrum of benzotriazole is finally related to those of other azo-compounds.
Tracking Changes in Protonation and Conformation during Photoactivation of a Phytochrome Protein
2016
Phytochromes are photosensor proteins in plants and bacteria. The biological response is mediated by structural changes that follow photon absorption in the protein complex. The initial step is the photoisomerization of the biliverdin chromophore. How this leads to large-scale structural changes of the whole complex is, however, poorly understood. In this work, we use molecular dynamics (MD) simulations to investigate the structural changes after isomerization. In particular, we perform MD simulations at constant pH, using a recently developed method, to explore the effect of chromophore isomerization on the protonation (pKa) of nearby residues. In addition, we use a hybrid quantum mechanic…