the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...

The effect of defect complexes on the stability, structural and electronic properties of single-walled carbon nanotubes and boron nitride nanotubes is investigated using the ab initio pseudopotential density functional method implemented in the Castep code. We found more substantial atomic relaxations in the zig-zag carbon nanotube than the armchair one. We find that the B(C)B(c) defect introdu...

Nanostructures of boron nitride have attracted a great deal of interest due to their potential applications that comprise a broad range of topics, including biomedical technology, since it presents good chemical stability and suggests good biological inertia. This paper reports a facile and effective synthesis based on CVD process with new conditions to produce boron nitride nanotubes in higher...

A systematic study of vacancies in single-walled carbon nanotubes and boron nitride nanotubes was carried out. First principles calculations within the framework of density functional theory using the CASTEP code are used to optimize fully the geometries of the systems. The generalized gradient approximation is used for the exchange-correlation functional. We find that the pristine single-walle...

Molecular mechanics results show that a hexagonal boron nitride (h-BN) membrane can spontaneously assemble on the single-walled boron nitride nanotube (BNNT) in a scroll or helical manner, showing an interesting dependence on h-BN width. The size of BNNTs should meet the required conditions to guarantee self-assembly. Further analyses of energy components and structural geometry show that this ...

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 ...

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is a bout -19.03kcal/mol. But when nanotube has been doped with Si and Al ato...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si an...

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 ...

We have experimentally determined the elastic properties of an individual multi-wall boron nitride (BN) nanotube. From the thermal vibration amplitude of a cantilevered BN nanotube observed in a transmission electron microscope, we find the axial Young's modulus to be 1.22 ± 0.24 TPa, a value consistent with theoretical estimates. The observed Young's modulus exceeds that of all other known ins...