Carbon-based tubular materials have sparked a great interest in future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is 2D carbon allotrope composed 5-8-5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs different chiralitie...

objective(s): the novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. whereas carbon nanotubes (cnts) have been discussed for nanomedicine applications and in particular as drug delivery systems. the capability of armchair (5, 5) swcnt -based drug delivery system in the therapy of anticancer has been investigated...

In this paper, we show that Krypton atoms form a commensurate solid (CS) phase with a fractional coverage of one krypton atom per every four carbons on zigzag carbon nanotubes. This is a unique phase, different from the √ 3×√3R30◦ CS monolayer formed on graphite, which has a lower coverage of one krypton atom per every six carbons. Our prediction disagreeswith experiments that observe in nanotu...

The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the basis of a light-driven molecular switch. It is therefore crucial to clarify the electrical transport characteristics of this molecule. Here, we investigate, ...

The rates of electron scattering via phonons in the armchair single-wall carbon nanotubes were calculated by using the improved scattering theory within the tight-binding approximation. Therefore, the problem connected with the discrepancy of the scattering rates calculated in the framework of the classical scattering theory and ones predicted by experimental data was clarified. Then these resu...

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 ...

The electronic properties of carbon nanotubes (NTs) in a uniform transverse field are investigated within a single orbital tight-binding (TB) model. For doped nanotubes, the dielectric function is found to depend not only on symmetry of the tube, but also on radius and Fermi level position. Band gap opening/closing is predicted for zigzag tubes, while it is found that armchair tubes always rema...

We characterized the energy band dispersion near the Fermi level in single-walled carbon nanotubes using low-temperature scanning tunneling microscopy. Analysis of energy-dependent standing wave oscillations, which result from quantum interference of electrons resonantly scattered by defects, yields a linear energy dispersion near E(F), and indicates the importance of parity in scattering for a...

Spin-polarized density functional theory has been used to study the properties of vacancies in a graphene sheet and in single-walled carbon nanotubes (SWNTs). For graphene, we find that the vacancies are magnetic and the symmetry of the sheet is broken by the distortion of an atom next to the vacancy site. We also studied vacancies in four armchair SWNTs from (3,3) to (6,6) and six zigzag SWNTs...

Solubilization of the armchair, metallic (10,10) single-walled carbon nanotubes (SWCNTs) in toluene is modeled using molecular dynamics simulations. Interand intra-molecular atomic interactions in the SWCNT + toluene system are represented using COMPASS (Condensed-phased Optimized Molecular Potential for Atomistic Simulation Studies), the first ab initio forcefield that enables an accurate and ...