نتایج جستجو برای: si 2p spectra
تعداد نتایج: 185217 فیلتر نتایج به سال:
A scheme utilizing excitation of core electrons followed by the resonant-Auger - interatomic Coulombic decay (RA-ICD) cascade was recently proposed as a means of controlling the generation site and energies of slow ICD electrons. This control mechanism was verified in a series of experiments in rare gas dimers. In this article, we present fully ab initio computed ICD electron and kinetic energy...
Electronic and optical properties of 2D models of graphene, boron nitride (BN), silicene, SiC, and phosphorene functionalized with pyrazinamide (PZA), a front line antitubercular chemotherapeutic, are investigated using cluster models and density functional theory with van der Waals dispersion corrections and including solvent effects. PZA favors covalent functionalization onto silicene and SiC...
We present a combined experimental and theoretical study of isolated CH(3)Cl molecules using resonant inelastic x-ray scattering (RIXS). The high-resolution spectra allow extraction of information about nuclear dynamics in the core-excited molecule. Polarization-resolved RIXS spectra exhibit linear dichroism in the spin-orbit intensities, a result interpreted as due to chemical environment and ...
L-edge soft X-ray spectroscopy has been proven to be a powerful tool to unravel the peculiarities of electronic structure of transition metal compounds in solution. However, the X-ray absorption spectrum is often probed in the total or partial fluorescence yield modes, what leads to inherent distortions with respect to the true transmission spectrum. In the present work, we combine photon- and ...
Amorphous silicon oxynitride (SiOxNy) thin films were grown by reactive high power impulse magnetron sputtering from a pure silicon target in Ar/N2O plasmas. The elemental composition of the films was shown to depend on the target surface conditions during the film deposition, as well as on the reactive gas flow rate. When the target was sputtered under poisoned surface conditions, the film com...
I. Preda, L. Soriano, M. Abbate, S. Palacín, A. Gutiérrez, J.M. Sanz Departamento de Física Aplicada, Universidad Autónoma de Madrid, Cantoblanco 28049 Madrid, Spain [email protected] The main purpose of this work is to make a comparative study of the electronic structure of the early stages of growth of NiO on different oxide substrates or, in other words, to study the NiO/oxide interface forma...
The X-ray photoelectron spectra of the 2p, 3s and 3p levels of iron in oxidized Clostridium pasteurianum ferredoxin indicate that the eight iron atoms in the molecule are indistinguishable. Their magnetic state is indicated both by core polarization splitting of the 3s electrons, and by "shake-up' satellites on the 2p lines. Similar satellites are observed in the 2p lines of reduced Chromatium ...
Ab initio calculations have been used to study the structure and stability of several doubly charged molecular ions in the gas phase. In particular the complexes of water and ammonia with Si, Ge, Sn and Pb have been studied. Geometries have been obtained at B3LYP/6-31G(d) level and final energies at CCSD(T)/6-311+G(3df,2p) level. Different fragmentation channels have been considered. The loss o...
Isotope shifts in dielectronic recombination spectra were studied for Li-like (A)Nd(57+) ions with A=142 and A=150. From the displacement of resonance positions energy shifts deltaE(142 150)(2s-2p(1/2))=40.2(3)(6) meV [(stat)(sys)] and deltaE(142 150)(2s-2p(3/2))=42.3(12)(20) meV of 2s-2p(j) transitions were deduced. An evaluation of these values within a full QED treatment yields a change in t...
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