It is well known that the configuration of valence electrons is 2s 22p 2 for free C atom. The introduction of a carbon atom in iron clusters can undoubtedly change configuration of valence electrons. From Table 1, we find that the 2p state gains some amount of electrons. However, the 2s ...
The electronic structures of the Fe-doped perovskite ruthenates BaRu1−x Fe x O3 with x = 0, 0.25, 0.5, 0.625, 0.75, and 1 are investigated through density-functional calculations. Large exchange splitting and small crystal field splitting are found in BaFeO3, and a contrary scenario can...
On the other hand, the Mn 3d photoemission and inverse-photoemission spectra have been calculated in terms of a configuration interaction theory using a MnTe 6 model cluster, to interpret the whole features of the experimental spectra including multielectron satellites. The Mn3d spectral features at...
Thus, for T<TM, the localized configuration is stable, which then gives way to the metallic state at higher temperatures. This is representative of the metal–insulator transitions that are encountered in many materials, such as transition metal oxides. Here the positive repulsive term in the ...
By first principles calculations we show that the local atomic structural configuration of the twin boundary does not change the nature of the superexchange interactions between the two Fe sublattices across the twin grain boundary. Besides decreasing the half-metallic band gap at the boundary the ...
The electronic configuration of the electronic ground and low-lying doublet excited states of neutral metal dihalides BrMCl (M = Cu, Ag, Au) has been inves... M Atsumi,R Lindh,L González,... - 《Physical Chemistry Chemical Physics Pccp》 被引量: 3发表: 2013年 Electronic Structure Analys...
2.1 Electronic Configuration of Organic Molecules and Semiconductors Typically, either considered molecularly or extendedly, organic compounds or coordination complexes with organic ligands present a diamagnetic ground-state configuration arising from the discrete HOMO2n–LUMO0 configuration in which typically al...
We have applied DFT calculations to devise some (SiH)48X12 heterofullerenes with replacing of 12 Si–H units with a series of the group III and V dopants, P, N, As, B, Al and Ga, with the configuration of one dopant per pentagonal ring. Our results indicate that binding energies of ...
57Fe NMR of iron complexes, which reflects the particularly unsuitable properties of this nucleus –S=1/2, but it has low sensitivity, low abundance, and long relaxation times.66,67However data are available for, e.g., cyanide, bipy, andprotoporphyrin IX(ppixH2) derivatives,68with57Fe NMR...
The gate bias polarity used to influence the direction of the rectifying behaviour which displayed by two highly non-linear (PN and NP configuration) and liner (NN and PP configuration) IVs (Fig. 24(c)), respectively. Fig. 24(d) showed a condensed band diagram of the device along with ...