Molecular dynamics simulations are carried out to study the reorientation of single wall carbon nanotubes in a polyethylene matrix under the influence of a 25 T magnetic field. The simulations are based on a variant of velocity Verlet algorithm, which relaxes the Larmor time-step restriction while preserving second-order accuracy. Simulations reveal that the unfolding and reorganization of the ...

We present a overview of strong correlations in single-wall carbon nanotubes, and an introduction to the techniques used to study them theoretically. We concentrate on zig-zag nanotubes, although universality dictates that much of the theory can also be applied to armchair or chiral nanotubes. We show how interaction effects lead to exotic low energy properties and discuss future directions for...

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

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...

The extinction and orientational dependence of electron diffraction from single-walled carbon nanotubes have been observed experimentally and investigated in detail theoretically using both algebraic analysis and numerical simulations. Electron diffraction from only achiral carbon nanotubes of zigzag or armchair structure shows observable orientational dependence and extinction of certain layer...

Abstract Near-infrared fluorescence measurements were performed on single-walled carbon nanotubes (SWNTs) catalytically synthesized from alcohol under various experimental conditions (alcohol catalytic CVD method, ACCVD). The chirality distribution was determined by measuring the fluorescence emitted from separated SWNTs as a function of excitation wavelength. Compared with HiPco SWNTs, chirali...

Rights: © 2011 American Physical Society (APS). This is the accepted version of the following article: Hashemi, M. J. & Sääskilahti, K. & Puska, Martti J. 2011. Local semiconducting transition in armchair carbon nanotubes: The effect of periodic bi-site perturbation on electronic and transport properties of carbon nanotubes. Physical Review B. Volume 83, Issue 11. 115411/1-5. ISSN 1550-235X (el...

We show that the photoluminescence intensity of single-walled carbon nanotubes is much stronger in tubes with large chiral angles--armchair tubes--because exciton resonances make the luminescence of zigzag tubes intrinsically weak. This exciton-exciton resonance depends on the electronic structure of the tubes and is found more often in nanotubes of the +1 family. Armchair tubes do not necessar...

The deformation of armchair single-walled carbon nanotube under transverse electric field has been investigated using density functional theory. The results show that the circular cross-sections of the nanotubes are deformed to elliptic ones, in which the tube diameter along the field direction is increased, whereas the diameter perpendicular to the field direction is reduced. The electronic st...