Armchair graphene nanoribbons are considered unsuitable for spin caloritronic applications, due to the lack of intrinsic magnetism. Inspired by progress on fabricating carbon nanotubes with Janus edges Bets et al. (2019) [26], we construct edges, where one edge is armchair type and other possesses triangular protrusions zigzag-armchair or zigzag-zigzag sub-edges. By first-principles calculation...

Lithium storage and capture are of particular importance for the development new technology in electric vehicles portable electronics. Nanotubes (NTs) among many porous nanomaterials offered as potential candidates lithium storage. In this paper, we adopt a continuum approach together with Lennard–Jones function to determine minimum interaction energies atoms boron nitride nanotubes (BNNTs) car...

It is well established that a special class of spatially localized modes can be generated at surfaces. Such surface states have been studied in many branches of physics, including electrons in crystals, surface phonons, surface polaritons, and optical surface modes in waveguide arrays. However, a direct observation of highly localized excitations at the atomic level is rather difficult. For exa...

The fundamental question of how chirality affects the electronic coupling of a nanotube to metal contacts is important for tile application of nanotubes as nanowires. We show that metallic-zigzag nanotubes are superior to armchair nanotubes as nanowires, by modeling the metal-nanotube interfacc. More specifically, we show that as a function of coupling strength, the total electron transmission ...

In this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (CNT) are investigated. Three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) CNTs were chosen as the models and the different orientations of SO2 molecule relative to the CNT axis were considered. The B3LYP functional within the 6-3...

With the advent of nanotechnology in the last decades, there has been an increased number of researches related to the development and application of nanostructures, in special, nanotube. The inorganic nanotubes, such as GaN, AlN and InN, have been studied due to their interesting characteristics, for instance good dielectric properties, good thermal conductivity [1], low displacement density, ...

The axial coefficients of thermal expansion (CTE) of various carbon nanotubes (CNTs), i.e., single-wall carbon nanotubes (SWCNTs), and some multi-wall carbon nanotubes (MWCNTs), were predicted using molecular dynamics (MDs) simulations. The effects of two parameters, i.e., temperature and the CNT diameter, on CTE were investigated extensively. For all SWCNTs and MWCNTs, the obtained results cle...

The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 Å for C(40)H(20), C(80)H(20), and C(140)H(20)) and with 1-10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21G level, and in some cases at the B3LYP/6-31G level, and the energy associated with the attachment of the OH substituent was determined. ...

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...

It is shown that lines of adsorbed hydrogen pair atoms divide the graphene sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the forming of 2HG-SL drastically changes the electronic properties of graphene from semimetal to semiconductor. The electronic spectra of “zigzag” (n,0) 2HG-SL is similar to that of (n,0) carbon nanotubes and have a similar oscillat...