The adsorption of H2O, NH3 and HCOOH as polar probe molecules and C6H6 and CH4 as non-polar ones on a series of zig-zag (n,0) single-walled boron nitride nanotubes (BNNTs) and on a boron-nitride mono-layer (BNML) has been studied by means of B3LYP-D* periodic calculations. Computed electrostatic potential maps for the pristine BN nanomaterials indicate that the smaller the radius, the larger th...

Multiand double-walled boron nitride nanotubes (BNNTs) have been synthesized with the aid of a floating nickel catalyst via the catalytic chemical vapor deposition (CCVD) of either the amineborane borazine (B3N3H6) or the polyhedral-borane decaborane (B10H14) molecular precursors in ammonia atmospheres. Both sets of BNNTs were crystalline with highly ordered structures. The BNNTs grown at 1200 ...

Molecular dynamic simulations of the chiral transition of a difluorobenzo[c]phenanthrene molecule (C(18)H(12)F(2), D molecule) in single-walled boron-nitride nanotubes (SWBNNTs) revealed remarkable effects of the nanoscale confinement. The critical temperature, above which the chiral transition occurs, increases considerably with the nanotube diameter, and the chiral transition frequency decrea...

We demonstrate a universal approach to extract one- and two-dimensional nanomaterials from contaminated water, which is based on a microscopic oil-water interface trapping mechanism. Results indicate that carbon nanotubes, graphene, boron nitride nanotubes, boron nitride nanosheets, and zinc oxide nanowires can be successfully extracted from contaminated water at a successful rate of nearly 100...

The synthesis of one-dimensional van der Waals heterostructures was realized recently, which opens up new possibilities for prospective applications in electronics and optoelectronics. even reduced dimension will enable novel properties further miniaturization beyond the capabilities its two-dimensional counterparts have revealed. natural doping results p-type electrical characteristics semicon...

Past molecular dynamics studies of boron-nitride nanotubes have used van der Waals parameters from generic force fields, combined with various values for the partial charges on the boron and nitrogen atoms. This paper explores the validity of these parameters by first using quantum chemical packages CPMD and Gaussian to compute partial charges for isolated and periodic boron nitride nanotubes, ...

Aluminium nitride (AlN) one-dimensional (1D) nanostructures, including crystalline nanowires, faceted nanotubes and conventional single-walled nanotubes, were investigated by means of density functional theory (DFT) using the generalized gradient approximation (GGA). While the larger diameter crystalline nanowires are the most favoured energetically of all these 1D nanostructures, the thick fac...

Boron nitride nanoribbons (BNNRs), the boron nitride structural equivalent of graphene nanoribbons (GNRs), are predicted to possess unique electronic and magnetic properties. We report the synthesis of BNNRs through the potassium-intercalation-induced longitudinal splitting of boron nitride nanotubes (BNNTs). This facile, scalable synthesis results in narrow (down to 20 nm), few sheet (typicall...