Electron deformation density in alpha-boron

Anelastic Deformation of Boron Fibers

Comparison of the electron localization function and deformation electron density maps for selected earth materials.

The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in ...

Electron states in boron nitride nanocones

We apply first-principles calculations to study the electronic structure of boron nitride nanocones with disclinations of different angles θ = nπ/3. Nanocones with odd values of n present antiphase boundaries that cause a reduction of the work function of the nanocones, relative to the bulk BN value, by as much as 2 eV. In contrast, nanocones with even values of n do not have such defects and p...

Theoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

Theoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...