A computer model for an Electron Cyclotron Resonance Ion Source (ECRIS) plasma is under development that currently incorporates non-Maxwellian distribution functions, multiple atomic species, and ion confinement due to the ambipolar potential that arises from fast electrons. Atomic processes incorporated into the model include multiple ionization and multiple charge-exchange with rate coefficie...

Self-consistent correlation potentials for H(2) and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory. The RPA correlation potential shows a peak at the bond midpoint, which is an exact feature of the true correlation potential, but lacks another exact feature: the step important to preserve integer charge on the atomi...

Cu is known as one of the harmful tramp elements in recycled Fe. In the present work, the effects of Cu on Fe grain boundary (GB) embrittlement have been investigated by first-principles tensile tests. Because the Fe-Cu bonds are rather isotropic and the effects due to their difference in atomic size are negligibly small, the GB atomic structure prior to straining is little changed by Cu segreg...

The multipolar atom model, constructed by transferring the charge-density parameters from an experimental or theoretical database, is considered to be an easy replacement of the widely used independent atom model. The present study on a new crystal structure of quercetin monohydrate [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate], a plant flavonoid, determined by X-ray d...

3-Phenylamino-4-phenyl-1,2,4-triazole-5-thione was synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional theory calculations of the structure, natural bond orbitals, atomic charge distributions and thermodynamic functions of the title compound were performed at B3LYP/ 6-311G** and PBE1PBE/6-311G**levels of theory, respectively. NPA atom...

Theory of a novel carbon nanotube opto–electronic switch is presented. Current control is realized at the molecular level by applying field of an atomic charge or atomic dipole across the nanotube channel, which can work as a local gate. In the case of a unit (1 e) point charge, close to the surface, a scattering potential strength is ∼ 2 eV if neglecting the screening. Thus, the screened poten...