First-principles calculations based on density functional theory are performed to study structural and electronic properties of crystalline bundles of (n, 0) zigzag and (0, n) armchair-type single-walled boron nanotubes (SWBNT) with small diameter, about 4–6 Å. The results predict a modification in the properties of SWBNT bundles relative to those of isolated nanotubes with small diameter. The ...

Using density-functional tight-binding and ab initio methods we study the adsorption and migration of carbon adatoms on surfaces of single-walled zigzag carbon nanotubes. We demonstrate that the adatoms form strong covalent bonds with the nanotubes and that the migration is strongly anisotropic. The adatom adsorption energy and migration barrier depend on the nanotube diameter and chirality. Th...

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...

We study the effect of torsional deformations on electronic properties single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform symmetry-adapted Kohn–Sham density functional theory calculations to determine variation in bandgap effective mass charge carriers with twist. find that metallic nanotubes ...

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...

Over the recent years, numerical modelling and computer based simulation of the properties of carbon nanotubes have become the focal points of research in computational nano-science. In this paper, we present the computational studies about the mechanical and transport properties of armchair (4, 4) and zigzag (4, 0) single walled carbon nanotubes (SWCNT). Unlike other materials, carbon nanotube...

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and metallic or half-metallic character, depending on the symmetry of the j...

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and metallic or half-metallic character, depending on the symmetry of the j...