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...
Electronic configuration of the c(2 × 2)MnCu two-dimensional alloy in layered structures supported on Cu(100)The c(2 × 2)MnCu surface alloy on Cu(100) can be considered as a purely two-dimensional magnetic system where the Mn atoms exhibit a large corrugation closely related to their ...
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...
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 ...
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...
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...
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 ...
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 absorption and emission spectra, and the singlet exciton generation fraction of these novel phosphors-containing materials have been studied by density functional theory (DFT), single excitation configuration interaction (CIS), time-dependent density functional theory (TDDFT) methods, and the polariza...
For ferromagnetic MnSb we find a 3d5.5 configuration on the Mn atom, with a magnetic moment of 3.3渭B on the Mn sites, and 鈥6渭B on the Sb sites. The charge transfer of Mn to Sb is very small. A detailed analysis is made of the strong covalent Mn-Mn and Mn-Sb interactions. ...