The electronic structures of the chalcopyrite-type CuFeS2 and CuAl0.9Fe0.1S2 are studied by x-ray photoemission (XPS), resonance photoemission, Auger-electron, optical reflectance, and electron-energy-loss (EELS) spectroscopies. The Fe 3d-derived states are revealed by the valence-band XPS spectr...
Here, the structural, electronic and magnetic properties of CuF2 are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic (AFM) configuration of CuF2 is more stable than the ferromagnetic...
It is suggested that Cu ions doped by electrons have a 3 d 10 configuration since the intensity ratio of the Cu 2p satellites to the Cu 2p 3/2 line decreases as a function of x.doi:10.1016/0038-1098(89)90791-6Y. FukudaT. Suzuki...
Another example is copper (Cu), which has an atomic number of 29 and 29 electrons. According to the Aufbau principle, its electronic configuration should be [Ar] 4s^2 3d^9, where [Ar] represents the configuration of argon (Ar). However, this configuration is not very stable because the ...
Additionally, complementary studies including open circuit voltage and IS measurements were performed in the Li|(Co,Cu,Mg,Ni,Zn)0.7Li0.3O|LiCoO2 configuration using Swagelok-type cell. The same electrochemical meters (Solartron SI 1287 and Solartron 1260) were utilized in these experiments. 3. Resu...
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...
The diatomic neutral oxides and their ions, MO(0,+/-), M = Sc, Ti, Cr, and Mn, have been studied through multireference configuration interaction and coupl... E Miliordos,A Mavridis - 《Journal of Physical Chemistry A》 被引量: 46发表: 2010年 3D structure design and reliability analys...
An ordered configuration of adsorbed hydrogens induce magnetic moment on Gr lattice by generating a localised state in the vicinity35. The generated magnetic moment is a result of an unpaired electron on the non-hydrogenated C atom. As mentioned in the previous section, the equilibrium distance ...
Electronic structure and chemical bonding in the ground states of Tc2 and Re2 Multiconfiguration second-order perturbation theory, including relativistic effects and spin–orbit coupling, has been employed to investigate the nature o... AC Borin,Jo?o Paulo Gobbo & Bj?rn O. Roos - 《Molecular ...
Spectroscopic methods combined with density functional calculations are used to develop a detailed bonding description of the μ4-sulfide bridged tetranuclear CuZ cluster in N2O reductase. The ground state of CuZ has the 1CuII/3CuI configuration. The single electron hole dominantly resides on one Cu...