Search results for "X-Ray Absorption Spectroscopy"
showing 10 items of 129 documents
Simulating pump-probe photo-electron and absorption spectroscopy on the attosecond time-scale with time-dependent density-functional theory
2013
Molecular absorption and photoelectron spectra can be efficiently predicted with real-time time-dependent density functional theory. We show herein how these techniques can be easily extended to study time-resolved pump-probe experiments, in which a system response (absorption or electron emission) to a probe pulse is measured in an excited state. This simulation tool helps with the interpretation of fast-evolving attosecond time-resolved spectroscopic experiments, in which electronic motion must be followed at its natural timescale. We show how the extra degrees of freedom (pump-pulse duration, intensity, frequency, and time delay), which are absent in a conventional steady-state experimen…
X-ray absorption study of the electronic structure of tungsten and molybdenum oxides on the O K-edge
2001
Magnetron sputtered amorphous thin films a-WO3, a-MoO3 and doped a-WO3:Ir have been studied by X-ray absorption spectroscopy on the oxygen K-edge in comparison with crystalline oxides as monoclinic m-WO3, orthorhombic α-MoO3, cubic Na0.6WO3, layered-type hexagonal h-WO3 and WO3·H2O, having variable electronic and atomic structure. The changes in the XANES ranging 10–15 eV above the absorption edge are interpreted based on the known band-structure calculations. The high-energy features are related to the multiple-scattering processes (EXAFS) at the nearest atoms.
Comparative Experimental and Theoretical Study of the C and O K-Edge X-ray Absorption Spectroscopy in Three Highly Popular, Low Spin Organoiron Compl…
2019
The unoccupied electronic structures of three closed-shell, highly popular organoiron complexes ([Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]; 0, I, and II, respectively) have been investigated both experimentally and theoretically by combining original gas-phase X-ray absorption spectroscopy (XAS) outcomes recorded at the C and O K-edge with results of scalar relativistic time-dependent density functional calculations carried out within the zeroth order regular approximation. Experimental evidence herein discussed complement the Fe L2,3-edges XAS ones we recently recorded, modeled, and assigned for the same complexes (Carlotto et al. Inorg. Chem. 2019, 58, 5844). The first-princ…
Recent Achievement and Perspectives in Synchrotron Radiation X-Ray Absorption Spectroscopy
2003
During the last 20 years, x-ray absorption spectroscopy (XAS) has found extensive application in the materials science [1, 2, 3]. solution chemistry [4], biology [5]. therapeutic chemistry [6] and geochemistry. However. it is relatively recently XAS methods have been utilized for measurements on archaeological materials [7,8].
Microanalysis of the surfaces of natural iron-based minerals by means of synchrotron radiation based experimental techniques
2001
We investigated the surfaces of natural iron-based minerals that are magnetite, hematite, goethite, pyrite, pyrrhotite, chalcopyrite, bornite and vivianite, using synchrotron radiation based techniques. Most iron chalkogenides are very suitable for photoemission microscopy studies due to their low resistivity, which prevents from surface charging. The local compositions were studied employing photoemission microscopy in combination with X-ray absorption spectroscopy. Imaging of the sample in the near-edge region of the absorption edges was used to visualise the spatial distributions of the chemical phases on the surface. Distributions of trace elements are imaged with high chemical and late…
Electronic and magnetic properties of Mn 12 molecular magnets on sulfonate and carboxylic acid prefunctionalized gold surfaces
2012
Structural, electronic, and magnetic properties of [Mn 12O 12(bet) 16(EtOH) 4](PF 6) 14·4CH 3CN·H 2O (in short Mn 12bet, bet = betaine = +N(CH 3) 3-CH 2-COO -) single-molecule magnets (SMMs) deposited on previously functionalized gold surfaces have been investigated. Self-assembled monolayers (SAMs) either of sodium mercaptoethanesulfonate (MES) or mercaptopropionic acid (MPA) are used as functionalization to avoid the direct interaction between the Mn 12bet molecules and the Au surface with the aim of preserving the main functional properties of the molecules. Scanning tunneling microscopy (STM) and X-ray photoemission spectroscopy (XPS) analysis show deposited Mn 12bet SMMs well-isolated …
Short- and long-range order in La1−xSrxCoO3 and La1−xBaxCoO3
2008
Abstract The short- and long-range order correlations of the crystal structure in the distorted perovskites La 1− x Sr x CoO 3 and La 1− x Ba x CoO 3 (0.0⩽ x ⩽0.5) have been studied by the neutron powder diffraction (NPD) and the Co K-edge X-ray absorption spectroscopy (XAS) measurements. The results of XAS and NPD indicate a local distortion around the Co 3+ ions in LaCoO 3 at room temperature. The substitution of the La 3+ ions by the Sr 2+ (Ba 2+ ) ions leads to a gradual increase of the Co–O–Co angle and is accompanied by an increase of the mean square relative displacement (MSRD) of the Co–O bond. These results correlate with an increase of the oxygen amplitude vibration in the directi…
Localized magnetic moments in the Heusler alloy Rh2MnGe
2009
X-ray magnetic circular dichroism (XMCD) of core-level absorption (x-ray absorption spectroscopy, XAS) spectra in the soft x-ray region has been measured for the ferromagnetic Heusler alloy Rh2MnGe at the Rh M3,2 and Mn L3,2 edges. The ratio of Rh and Mn spin moments amounts to 0.05 which is smaller than the ratio of 0.1 determined by a local density approximation electronic band structure calculation. We have found that the orbital moments of the Rh 4d and Mn 3d states are very small. The observed Rh 2p XAS spectrum can be understood on the basis of the Rh 3d partial density of unoccupied states as is typical for metals. The observed features of the Mn 2p XAS and XMCD spectra are dominated…
Interfacial reaction between deposited molybdenum and TiO2(110) surface: role of the substrate bulk stoichiometry
2004
Abstract The interfacial reaction between deposited molybdenum and three different TiO2(1 1 0) substrates (a bulk and surface stoichiometric TiO2; a bulk stoichiometric and surface reduced crystal; a bulk and surface slightly reduced crystal) was investigated by means of X-ray photoelectron spectroscopy (XPS) and X-ray absorption near edge spectroscopy (XANES). While the interfacial reaction is not a function of the substrate at room temperature (in any case, molybdenum layers grow with oxygen dissolved in), this study clearly reveals a strong effect of the substrate bulk stoichiometry on the chemical state of the deposit after annealing up to 750 °C whereas the substrate surface stoichiome…
Study of the structural phase transformation of iron oxide nanoparticles from an Fe2+ ion source by precipitation under various synthesis parameters …
2015
Abstract Magnetite nanoparticles were precipitated from a pure aqueous ferrous salt solution in an air atmosphere. The influence of the solution molarity, the rate of precipitator agent addition, stirring time and annealing temperature was studied. The morphology, crystalline phase purity and magnetic properties of the obtained powders were studied by X-Ray powder diffraction (XRD), Scanning electron microscopy (SEM), Differential thermal analysis (DTA), X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and Vibrating sample magnetometer (VSM). The synthesis conditions were seen to have an effect on phase composition. It was possible to obtain near stoichiometric Fe…