In this paper we propose a new formula to evaluate in semiconducting Carbon Nanotubes
the energy bandgap, ie the electronic transition energy from the first valence band to the first …

In this work, we study the magnetic properties of a nanotube core-shell like-structure using
Monte Carlo simulations. The system consists of an anti-ferrimagnetic hexagonal core-shell …

Potential applicability of undoped, B‐, and N‐doped carbon nanotubes (CNTs) for
elaboration of the working materials of gas sensors of hydrogen halide molecules HX (X= F …

We perform a systematic first-principles study of energetics and electronic properties of
chiral carbon nanotubes (CNTs) in the density-functional theory. It is found that chiral CNTs …

Single-walled carbon nanotubes (SWCNTs) are seamless cylindrical tubes consisting of
carbon atoms with diameters ranging from less than one nanometer to a few nanometers …

Although significant efforts have been directed toward a selective single-wall carbon
nanotube synthesis, the resulting diameter and chirality distributions are still too broad and …

The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon
nanotubes were studied of all types (armchairs, zig-zags, chirals (n> m), and chiral (n< m)) …

The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by
first principles using density functional theory within the supercell approach with periodic …

Carbon nanotube's large electro-mechanical coupling and robustness makes them attractive
for applications where bending and buckling is present. But the nature of this coupling is not …

We report the energetics and the electronic properties of twisted carbon nanotubes (CNTs).
We use a real-space density functional theory with helical-symmetry operation, and apply it …