Dynamics of the hole-capture processes in biphenyl and poly(4-vinylbiphenyl): A direct ab initio trajectory study

Article Abstract:

The direct ab initio trajectory calculations were applied to the ionization ( i.e hole-capture) processes of biphenyl (Bp) in order to shed light on hole-capture processes of Bp and poly(4-vinylbiphenyl) (PVB). The static ab initio calculations at several levels of theory showed that the neutral Bp has a nonplanar structure with a twist angle between benzene rings in the range phi = 38-50degree.

Electric properties, Chemistry, Physical and theoretical, Physical chemistry, Ionization, Biphenyl (Compound)

---

Experimental and theoretical studies on the organic-inorganic hybrid compound: Aluminum-NTCDA co-deposited film

Article Abstract:

Electronic absorption, Fourier transform-infrared (FT-IR), and electron spin resonance spectra of aluminum naphthalene tetracarboxylic dianhydlide (Al-NTCDA) co-deposited films were measured at room temperature. Also, hybrid density functional theory (DFT) calculations were carried out to elucidate the electronic states for the ground and low-lying excited states of the complexes.

Semiconductors and related devices, Semiconductor and Related Device Manufacturing, Thin Film Materials, Aluminum Compounds, Usage, Thin films, Dielectric films, Density functionals, Density functional theory

---

Diffusion dynamics of the Li(super+) ion on a model surface of amorphous carbon: A direct molecular orbital dynamics study

Article Abstract:

Diffusion process of the Li(super +) ion on a model surface of amorphous carbon is investigated by means of the direct molecular orbital dynamics method at the semiempirical AM1 level. The diffusion pathway of the Li(super +) ion is discussed on the basis of theoretical results.

Lithium Compounds, Molecular orbitals

Similar abstracts:

• Abstracts: Study of the elementary processes involved in the selective oxidation of methane over MoO(sub x)/SiO(sub 2). Synergistic active sites on SiO2-Al2O3-TiO2 photocatalysts for direct methane coupling
• Abstracts: Thermodynamics and kinetics of intramolecular proton transfer in guanine. Post Hartree-Fock study
• Abstracts: Surface and subsurface oxidation of Mo2C/Mo(100): Low-energy ion-scattering, auger electron, angle-resolved x-ray photoelectron, and mass spectroscopy studies
• Abstracts: Incorporation of trivalent cations in synthetic garnets [A.sub.3][B.sub.5][O.sub.12] (A=Y, Lu-La, B=Al, Fe, Ga)

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.