This paper investigates the intertubular van der Waals interactions that produce the initial cross sectional distortion of single-walled carbon nanotubes during a bundle formation. By combining the analysis of molecular dynamics with the continuum mechanics, the distributions of the van der Waals forces were determined. The dependence of the load parameters, deformation variables and the lattic...

MC simulations of a set of zigzag ((9,0)-(14,0)) and armchair ((6,6)-(10,10)) carbon nanotubes immersed in water have been carried out in an NpT-ensemble (512 water molecules, p=1 bar, T=298 K). Intermolecular interactions were described by BMW potential according to which, besides the well-known linear water dimer bifurcated and inverted water dimers are metastable. In all cases, it was found ...

Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission ...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

Disorder effects on density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a conductance which becomes smaller by the factor of the inverse of a few from that of the clean nanotube. This decrease mainly comes from lattice fluctuations of the width...

Recent investigations of superconductivity in carbon nanotubes have shown that a single-wall zigzag nanotube can become superconducting at around 15 K. Theoretical studies of superconductivity in nanotubes using the traditional phonon exchange model, however, give a superconducting transition temperature T c less than 1K. To explain the observed higher critical temperature we explore the possib...

We have carried out systematic calculations for hydrogen-adsorption and -storage mechanism in carbon nanotubes at zero temperature. Hydrogen atoms first adsorb on the tube wall in an arch-type and zigzag-type up to a coverage of theta = 1.0 and are stored in the capillary as a form of H(2) molecule at higher coverages. Hydrogen atoms can be stored dominantly through the tube wall by breaking th...

In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...