The conductance of zigzag carbon nanotubes in the presence of grafted polymers attached to their walls is investigated. A theoretical study of the dependence of the transport on the nature of the molecule and on the concentration of attached structures is presented. The attached structures are shown to lead to the formation of resonant states trapping the electronic carriers and suppressing the...

We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT calculations to for armchair and zigzag variants these materials in low-twist regime at practically relevant diameters. find that follow trend: MS$_2$ $>$ MSe...

We study transport length scales in carbon nanotubes and graphene ribbons under the influence of Anderson disorder. We present generalized analytical expressions for the density of states, the elastic mean free path and the localization length in arbitrarily structured quantum wires. These allow us to analyze the electrical response over the full energy range, including the regions around van H...

Using molecular dynamics simulations with semi-empirical potentials, we demonstrate a method to fabricate carbon nanotubes (CNTs) from graphene nanoribbons (GNRs), by periodically inserting appropriate structural defects into the GNR crystal structure. We have found that various defect types initiate the bending of GNRs and eventually lead to the formation of CNTs. All kinds of carbon nanotubes...

Bending induced deformations in single walled carbon nanotubes with zigzag and armchair chirality have been studied computationally using a classical molecular dynamics simulation method. In this the interatomic forces have been described with Brenner’s empirical model potential. The results given by this classical model have been assessed by letting the most critical, i.e. the most deformed pa...

We study the electronic structure and energetics of carbon nanotubes with topological line defects consisting of fused pentagons and octagon rings by means of first-principles calculation in density functional theory and tight-binding molecular dynamics simulations. The tubes with the topological line defects are found to exhibit magnetic ordering where polarized electron spins are localized ar...

abstract the structural and electrostatic properties of the single-walled two representative (8, 0) zigzag and (4, 4) armchair models of pristine and gaas-doped on boron phosphide nanotubes (bpnts) was investigated by calculating the nuclear magnetic resonance tensors and with performing the density function theory. the geometrical structures of all representative pristine and gaas-doped models...

Nanotubes generated by rolling up transition metal dichalcogenide Janus monolayers are a new class of low-dimensional materials, which expected to display unique electronic properties compared their parent two- and three-dimensional structures. Here, we investigate the band structure $1H$-MoSTe armchair zigzag nanotubes, were recently hypothesized be stable as single-walled structures with radi...

This paper presents a structural mechanics approach to modeling the deformation of carbon nanotubes. Fundamental to the proposed concept is the notion that a carbon nanotube is a geometrical frame-like structure and the primary bonds between two nearest-neighboring atoms act like load-bearing beam members, whereas an individual atom acts as the joint of the related load-bearing beam members. By...

We study here polaron (soliton) states of electrons or holes in a model describing carbon-type nanotubes. In the Hamiltonian of the system we take into account the electron-phonon interaction that arises from the deformation dependencies of both the on-site and the hopping interaction energies. Using an adiabatic approximation, we derive the equations for self-trapped electron states in zigzag ...