iron(II)porphyrinCI calculations3E g states3A 2g ground stateelectron density distributionAb initio SCF and CI calculations for the 3A 2g and 3E g states of the iron(II)porphyrin both predict a 3A 2g ground state. The calculated electron density distribution around the iron atom and the ...
The questions on the relative impact of EES and its interplay with the ELS are also highly relevant if the main constituent of the inner core is the bcc iron phase16,17,18. The bcc phase has been pointed out to be significantly more correlated, compared with hcp-Fe, due to a van-Hove...
The distribution of valence electrons in metals usually follows the symmetry of the underlying ionic lattice. Modulations of this distribution often occur when those electrons are not stable with respect to a new electronic order, such as spin or charge density waves. Electron density waves have bee...
The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and electron density distribution have been obtained to understand ...
Calculations based on density functional theory (DFT) have been carried out to investigate the electronic and magnetic properties of the alpha-Keggin anions mentioned in the title. The atomic populations and the distribution of the electron density computed for the studied clusters support the hypothesi...
electric，electrical和electronic的区别如下 1、表达具体意思不同 electric是指发电的，导电的，用电的，带电的，由电产生的；electrical是指电的，与电有关的，电气科学的；electronic是指电子的; 电子器件的; 电子设备的。2、强调与电的关系不同 electric强调与电有直接的关系，由电产生的指任何电动的...
In FeCo alloys, strong spatial localization of d-electron density takes place in the vicinity of the corresponding atoms, which is stronger on the iron atoms compared to pure iron; the valence band has a two-band structure reflecting the density distribution of the d-states of each component....
by setting up asupercell. The size of the supercell depends on thestrengthof the interaction between defects. After setting up the supercell, we could use a band-structure calculating engine. From the eigenvectors, we could retrieve the field distribution of the defect modes in the bandgap (Fig...
Activation of molecular oxygen by iron nitrosyls in the presence of bidentate nitrogen ligands (2,2'-bipyridine, 4,4'-dimethyl-2,2'-bipyridine and 1,10-phenanthroline Activation of molecular oxygen (1 atm, room temperature) by the nitrosyl dimer [Fe(NO)2Cl]2 in the presence of the bidenta...
The authors synthesize metal-organic cage crosslinked nanocomposites by incorporating self-assembled metal-organic cages with amino reaction sites into the polyetherimide matrix. The in-situ crosslinking achieves a homogeneous distribution of inorganic components, constructing robust organic-inorganic inte...