Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties

Based on a numerical ab initio study, we discuss a structure model for a broad boron sheet, which is the analog of a single graphite sheet, and the precursor of boron nanotubes. The sheet has linear chains of sp hybridized sigma bonds lying only along its armchair direction, a high stiffness, and anisotropic bonds properties. The puckering of the sheet is explained as a mechanism to stabilize the sp sigma bonds. The anisotropic bond properties of the boron sheet lead to a two-dimensional reference lattice structure, which is rectangular rather than triangular. As a consequence the chiral angles of related boron nanotubes range from 0 to 90 degrees. Given the electronic properties of the boron sheets, we demonstrate that all of the related boron nanotubes are metallic, irrespective of their radius and chiral angle, and we also postulate the existence of helical currents in ideal chiral nanotubes. Furthermore, we show that the strain energy of boron nanotubes will depend on their radii, as well as on their chiral angles. This is a rather unique property among nanotubular systems, and it could be the basis of a different type of structure control within nanotechnology.Comment: 16 pages, 17 figures, 2 tables, Versions: v1=preview, v2=first final, v3=minor corrections, v4=document slightly reworke

Excitons and Many-Electron Effects in the Optical Response of Single-Walled Boron Nitride Nanotubes

We report first-principles calculations of the effects of quasiparticle self-energy and electron-hole interaction on the optical properties of single-walled BN nanotubes. Excitonic effects are shown to be even more important in BN nanotubes than in carbon nanotubes. Electron-hole interactions give rise to complexes of bright (and dark) excitons, which qualitatively alter the optical response. Excitons with binding energy larger than 2 eV are found in the (8,0) BN nanotubes. Moreover, unlike the carbon nanotubes, theory predicts that these exciton states are comprised of coherent supposition of transitions from several different subband pairs, giving rise to novel behaviors.Comment: 4 pages, 4 figure

Corporate entrepreneurship champions: mapping the past and present states of the field for future advancements

Purpose The purpose of this study is to critically examine and review the extant research on corporate entrepreneurship champions in the broader area of corporate entrepreneurship and to uncover the avenues for advancement of the scholarship with the purpose of engaging CE champions towards the upliftment of organisations in particular, and younger workforce in general. Design/methodology/approach In this study, authors employ bibliometric analysis through a review of 274 papers fetched from Web of Science and Scopus databases. Findings The authors set the agenda for future research and policy by elucidating research themes and potential research questions by bringing out twelve themes classified into five basic themes, three niche themes, three motor themes, and one key theme, while also providing the methodological inputs for carrying out this agenda. Originality/value This study adopts a unique lens of investigation in contextualising the role of self-efficacy, employee engagement, and career choice for the younger workforce

Infrared Studies of Some Selenocyanato Complexes of Oxozirconium(IV) with 0 and N Donor Ligands

A series of new complexes of oxozirconium(IV) selenocyanate with different ligands has been prepared. The IR spectra (4000-200 cm-1) of free ligands and complexes indicate coordination through either oxygen or nitrogen, depending on the type of the ligand

Graphitic-BN Based Metal-free Molecular Magnets From A First Principle Study

We perform a first principle calculation on the electronic properties of carbon doped graphitic boron nitride graphitic BN. It was found that carbon substitution for either boron or nitrogen atom in graphitic BN can induce spontaneous magnetization. Calculations based on density functional theory with the local spin density approximation on the electronic band structure revealed a spin polarized, dispersionless band near the Fermi energy. Spin density contours showed that the magnetization density originates from the carbon atom. The magnetization can be attributed to the carbon 2p electron. Charge density distribution shows that the carbon atom forms covalent bonds with its three nearest neighbourhood. The spontaneous magnetization survives the curvature effect in BN nanotubes, suggesting the possibility of molecular magnets made from BN. Compared to other theoretical models of light-element or metal-free magnetic materials, the carbon-doped BN are more experimentally accessible and can be potentially useful.Comment: 8 pages, 4 figure

Stability of antiphase line defects in nanometer-sized boron-nitride cones

We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be more stable than those without one. We also find that doping the antiphase boundaries with carbon can enhance their stability, leading also to the appearance of localized states in the bandgap. Among the structures we considered, the one with the smallest formation energy is a cone with a carbon-modified antiphase boundary that presents a spin splitting of about 0.5 eV at the Fermi level.Comment: 5 two-column pages with 2 figures Accepted for publication in Physical Review B (vol 70, 15 Nov.

N-Phenylethyl-N'-[3-(trifluoromethyl)phenyl]thiourea

The title compound, C16H15F3N2S, is a biologically active anti-implantation agent. The dihedral angle between the phenyl and trifluoromethylphenyl rings is 15.9 (2)°. The crystal structure is stabilized by intermolecular N-HS hydrogen bonds, forming dimers

Ballistic magnetoresistance in nickel single-atom conductors

Large ballistic magnetoresistance (BMR) has been measured in Ni single-atom conductors electrodeposited between microfabricated thin films. These measurements irrefutably eliminate any magnetostriction related artifacts in the BMR effect.Comment: 12 pages, 3 Figure

4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide

The title compound, C12H14F3N3S, is a biologically active anti-implantation agent. Its crystal structure is stabilized by intermolecular N-H...S hydrogen bonds, which form dimers in a head-to-tail arrangement and link them into a polymeric chain