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 ZB3C<su...

Abstract In engineering—especially in mechanics, lightweight engineering, aerospace electrical engineering as well bioengineering—there is a desire of developing materials enabling an excellent performance with respect to mechanical, thermal, and properties. One the most promising are carbon nanotubes (CNTs), they show mechanical To improve understanding behavior, i.e., charge distribution sing...

A systematic microstructure investigation on the boron carbonitride (BCN) nanotubes, synthesized by bias-assisted hot-filament chemical vapour deposition, is reported. The BCN nanotubes were found to be well-crystallized with uniform diameters and transverse connections inside. Their lengths can be over a few tens of micrometres. Transmission electron microscopy (TEM) analyses indicate that the...

We present molecular dynamics simulation evidence of spontaneous formation of quasi-one-dimensional (Q1D) hydrogen gas hydrates within single-walled carbon nanotubes (SW-CNTs) of nanometer-sized diameter (1-1.3 nm) near ambient temperature. Contrary to conventional 3D gas hydrates in which the guest molecules are typically contained in individual and isolated cages in the host lattice, the gues...

The new three-dimensional structure that the graphene connected with SWCNTs (G-CNTs, Graphene Single-Walled Carbon Nanotubes) can solve graphene and CNTs' problems. A comprehensive study of the mechanical and electrical performance of the junctions was performed by first-principles theory. There were eight types of junctions that were constituted by armchair and zigzag graphene and (3,3), (4,0)...

The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic ...