The calculated electron attachment spectrum of SO2 is compared with the laser photo-detachment spectrum of SO2 -. The computed electron affinities and changes in geometry between natural and negative ion are in good agreement with the experimental data.L.S. Cederbaum...
At the same time, a complete cube MgO and MgO(2+) without electride electron pair have much smaller β: 0 au and 741 au, respectively. This fact indicates the decisive role of the electride electron pair in NLO properties. Additionally vertical detachment energies of isomers (VDE), ...
International Journal of Minerals, Metallurgy and Materials(2024) Robust sodium storage enabled medium entropy Na3.5V0.5Mn0.5Fe0.5Ti0.5(PO4)3 NASICON with multielectron reaction for sodium-ion battery Muhammad Tayyab Ahsan Zeeshan Ali Yang-Long Hou ...
Atomic and Ionic Radii of Elements and Bohr Radii from Ionization Potentials are Linked Through the Golden Ratio In an earlier article, Bohr radius of hydrogen was shown to be the sum of two Golden sections pertaining to the electron and proton. This led to discovering that all bond lengths ...
electron spin count. Furthermore, effect because severe octahedron dbiostthortt2igoanndocecgustrarteeds in in PDOS were split slightly, due mainly to the Jahn–Teller the presence of the Ti-site Fe atoms. Mixed oxidation states of Fe2+ and Fe3+ might be possible in a practical situation if...
The substitution of one Nb5+(electron-doping) in LCO changes two Co3+ into Co2+ and stabilize them in HS state with a 4T1 ground state [25]. In addition to this, Nb5+ ions drive system into insulating state, where a d0 configuration of Nb5+ ions and increased concentration of Co2+...
The scan speed and step size for the XRD analysis were 10° min−1 and 0.02°, respectively. Scanning electron microscopy (SEM, JSM-6701 F) and transmission electron microscopy (TEM, JEOL JEM-F200) were employed to investigate the micro-structures of the synthesized catalysts. X-ray ...
and 1332 keV. For this purpose, narrow-beam transmission geometry was used. In this geometry, a parallel gamma ray beam reaches the detector passing through the prepared glass samples.Figure 2illustrates the technique used in the gamma ray attenuation measurement. A137Cs and60Co sources were used...
The adsorption process was elucidated by using DFT calculations and MD simulations.The RR141molecule adopts a parallel configuration over the metallic clay (111) surface.The main driving force for the adsorption are the attractive π–π stacking interactions.The results of RDF revealing a chimisorpti...
Spectra were analyzed using XPSPEAK software, and the C1s peak for adventitious hydrocarbons at 284.8 eV was used for binding energy calibration. Electron paramagnetic resonance (EPR) spectra were performed on Magnettech MS 5000 to identify the electrons trapped on oxygen vacancies. The testing ...