The experimental results obtained by 0953-8984/9/7/023/img10 conversion electron Mössbauer spectroscopy on the electronic configuration of Fe in 0953-8984/9/7/023/img11 are discussed in the light of ab initio full-potential linear muffin-tin orbital calculations of the isomer shift 0953-8984...
various standards. There was no obvious difference in the Pt L3edge (Fig.1f) in the pre-edge region in comparison with that of a metallic Pt foil. The stronger intensity of the white line for Pt-Fe-N-C, which results from the electron transfer from the Pt 5dto the Fe 3dorbitals, su...
We use a configuration-interaction full-multiplet theory for a Fe(CN)6 cluster model and take account of the influence of adjacent Mn spins on the Fe(CN)6 cluster as an exchange field acting on the N 2p level. We predict that the Fe component of the magnetic moment can be decided by ...
the structure and the active sites of catalysts could be well defined, providing ideal platforms to elucidate the catalytic process. Based on the as-designed CPF-Fe/Ni, we obtained in-depth sight into the mechanism. The introduction of Ni atoms reduced the electron transferring between the two ...
O3-type layered oxide cathode materials show great potential for commercial applications due to their high reversible capacity, moderate operating voltage and easy synthesis, while allowing direct matching of the negative electrode to assemble a full battery. Here, representative progress for Ni/Fe/Mn ...
In order to understand this difference and to derive ground-state properties from the valence-band spectra of the highly correlated Fe 3d system, a full-fledged configuration-interaction calculation for a [FeSe4
The core and shell have a strong interaction, in the form of lattice mismatch, strain effect, and electron transfer [27,28], which change the electron configuration of the active site, optimize the binding energy of adsorption intermediates, eventually improve the catalytic activity. In this ...
Fe3xCrxAl alloy, in the range of 0 ≤ x ≤ 0.5, crystallises in the DO3-type structure. There are two non-equivalent Fe sites in the perfectly ordered Fe3Al structure. One of them, B-site, has eight Fe nearest neighbours in an octahedral configuration, and the latter, (A,C)-site...
Direct observation of spin configuration in an exchange coupled Fe/NiO(100) system by X-ray magnetic circular- and linear-dichroism photoemission electron microscope. J. Appl. Phys. 110, 084306 (2011). Article ADS Google Scholar Finazzi, M. et al. Interface coupling transition in a thin epit...
Full size table The effect of excess iron can be visualized by plotting the spin density contour map s(r)≡ρ↑(r) – ρ↓(r) as well, where ρ↑(r) and ρ↓(r) indicate the spin-up and spin-down electron density distributions, respectively. Figure 7a,b show the contour maps...