The d-electron localization is widely recognized as important to transport properties of transition metal compounds, but its role in the energy conversion of intercalation reactions of cathode compounds is still not fully explored. In this work, the correlation of intercalation potential with electron affinity, a key energy term controlling electron intercalation, then with d-electron configura...

Modern quasiparticle theory based on hybrid functionals and the GW approximation yields electronic band structures with a high accuracy for silicon but also for oxides applied as transparent electrodes or layers in solar cells. The quasiparticle electronic structures are used to derive natural band discontinuities applying two different methods, a modified Tersoff method for the branch-point en...

Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...

background: understanding of the incident electron energy and angular distributions from clinical electron accelerators (linacs) is important for dosimetry and treatment planning. the most important goals of this study were to evaluate the energy fluence and angular distributions of electron beams from a neptun 10pc linac using the monte carlo (mc) code. materials and methods: the linac electro...

Enhanced stability, low electron affinity, and high ionization potential are the hallmarks of a "magic" cluster. With an electron affinity of 0.28 eV, ionization potential of 11.43 eV, and a large binding energy, AlH(3) satisfies these criteria. However, unlike other magic clusters that interact only weakly with each other, two AlH(3) clusters bind to each other with an energy of 1.54 eV. The r...

Electron transfer from K atoms to oriented CH3CN, CH3NC, and CCl3CN is studied in crossed beams at energies near the threshold for forming an ion pair. For the methyl compounds, the dominant ions are K+ and CN-; the steric asymmetry is very small and energy-independent, characteristic of sideways attack with the electron apparently entering the π*CN antibonding orbital. Migration of the electro...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

One approximation is made to describe a M+1 electron many-body wavefunction by a M electron many-body wavefunction and a single electron wavefunction. Under this approximation, we have derived the Coulomb energy which relates the exciton energy Eexc in a quantum dot with the quasiparticle band gap (defined as the difference between the ionization energy and the electron affinity), and the Coulo...

We report experimental energy distributions and yields of electrons emitted from MgO surfaces under the impact of slow noble gas and sodium singly charged ions at varying incident energies. At impact energies below 1 keV, electron spectra are nearly independent of ion type and energy. A tail of highenergy electrons is observed to grow at higher impact energies. The results are explained in term...