First-principles electronic structure study of the monoclinic crystal bismuth triborate Bi[B.sub.3][O.sub.6]

Article Abstract:

The origins of the optical effects and the chemical stability of Bi[B.sub.3][O.sub.6] were investigated with gradient corrected hybrid B3PW density functional theory within the Gaussian-orbital-based CO-LCAO scheme. The findings reveal that [[Bi[O.sub.4].sup.5-] units are mainly responsible for the optics of Bi[B.sub.3][O.sub.6] in the long-wavelength region on account of the electronic transfer from occupied O 2p to empty Bi 6p orbitals favored by the Bi-O covalent bonds.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Bismuth, Optical properties, Electron configuration, Atomic properties

---

Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations

Article Abstract:

A specific force field obtained from ab initio and DFT calculations were used to perform bulk phase atomistic computer simulations of 4-n-pentyl-4'-cyanobiphenyl (5CB). DFT studies help to achieve the description of some intramolecular interactions, like the torsinol potential between the phenyl rings and at the aryl-alkyl linkage.

Quantum chemistry, Chemical properties, Phenyl compounds

---

Similar abstracts:

• Abstracts: Changes in electronic structure upon Li insertion reaction of monoclinic [Li.sub.3][Fe.sub.2][(P[O.sub.4]).sub.3]
• Abstracts: First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum. Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance
• Abstracts: First-principles study of Ti-catalyzed hydrogen chemisorption on an Al surface: A critical first step for reversible hydrogen storage in NaAlH4
• Abstracts: Density functional theory study of hydrogen bonding in ionic molecular materials. Effects of sulfur coverage on Fe(110) adhesion: A DFT study
• Abstracts: Electronic structure of Cob(I)alamin: The story of an unusual nucleophile. part 2 Electronic structure of U(super 3+) in Cs3Lu2Cl9 and Cs3Y2I9 single crystals

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