In this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (DFT). Furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. The DFTB3LY...

Having conducted fundamental projects, scientists have expressed their hope to develop the use of carbon nanotubes to release drugs. It is important to release drugs in cell without damaging healthy cells of tissues under study. Researchers have shown the fact that nanotubes can perform this function perfectly. To this objective, in the present study the interactions between four anti-cancer dr...

We present transport measurements of ferromagnetically contacted carbon nanotubes. In both singleand multi-walled nanotube devices, a spin valve effect is observed due to spin-polarized transport. In one single-walled nanotube device, the spin-valve effect is suppressed as the influence of Coulomb charging is observed at around 10 K. To help understand the interplay between the Coulomb charging...

The properties of a nanotube, such as the hydrophobicity and charge of the surface, can significantly affect water transport behavior. However, our knowledge of the effects of charge density, dipole orientation, frequency of flipping, and movement behavior on water flow through carbon nanotubes (CNTs) is far from adequate. This study is aimed at gaining insight into the transport of single-file...

In this study, the focus is on exploring remarkable world of aircraft structures with aim creating a material that pushes boundaries and garners global attention. The successful formulation composite investigated by skillfully manipulating weight quantity ratios. To achieve desired outcome, different ratios multi-walled carbon nanotubes (MWNTs), specifically 8g 16g, are combined. Furthermore, t...

We have measured the temperature-dependent thermal conductivity T of boron-carbon-nitride B-C-N and boron nitride BN nanotube mats. The thermal conductivity of B-C-N nanotubes is phonon dominated and reflects dimensional effect below 70 K. We employ a new analysis method to estimate the intrinsic T of BN nanotubes converted from B-C-N nanotubes, and find that at room temperature T of a multiwal...

We propose a catalytic growth mechanism of single-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes with an “armchair” edge to be energetically favored over “zigzag” nanotubes. We also suggest that highly mobile Ni catalyst atoms adsorb at the growing edge of the nanotube, where they catalyze the continuing assembly of hexagons from carb...

Multiscale simulation approaches are needed in order to address scientific and technological questions in the rapidly developing field of carbon nanotube electronics. In this paper, we describe an effort underway to develop a comprehensive capability for multiscale simulation of carbon nanotube electronics. We focus in this paper on one element of that hierarchy, the simulation of ballistic CNT...

We report a new nonwrapping approach to noncovalent engineering of carbon nanotube surfaces by short, rigid functional conjugated polymers, poly(aryleneethynylene)s. Our technique not only enables the dissolution of various types of carbon nanotubes in organic solvents, which represents the first example of solubilization of carbon nanotubes via pi-stacking without polymer wrapping, but could a...