Related papers: Twisting Carbon Nanotubes: A Molecular Dynamics St…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
Coiled Carbon Nanotubes (CCNTs) are increasingly set to become a vital factor in the new generation of nanodevices and energy-absorbing materials due to their outstanding properties. In the following work, the multi-objective optimization…
Based on the tight binding method with hopping integral between the nearest-neighbor atoms, an oscillator strength $\int_0^{\infty} \d \omega {\rm Re} \sigma (\omega)$ is discussed for armchair and metallic zigzag carbon nanotubes. The…
The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {\it…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Analytical solutions of the edge states were obtained for the (N, 0) type carbon nanotubes with distorted ending bonds. It was found that the edge states are mixed via the distortion. The total energies for N=5 and N>=7 are lower in the…
Strain rate and temperature dependence of the tensile strength of single-walled carbon nanotubes has been investigated with molecular dynamics simulations. The tensile failure or yield strain is found to be strongly dependent on the…
We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections of zigzag…
New forms of carbon-based materials have received great attention, and the developed materials have found many applications in nanotechnology. Interesting novel carbon structures include the carbon peapods, which are comprised of fullerenes…
Interfacial friction plays a crucial role in the mechanical properties of carbon nanotube based fibers, composites, and devices. Here we use molecular dynamics simulation to investigate the pressure effect on the friction within carbon…
AFM manipulation was used to controllably stretch individual metallic single-walled carbon nanotubes (SWNTs). We have found that SWNTs can sustain elongations as great as 30% without breaking. Scanned gate microscopy and transport…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized…
Carbon nanotubes tend to collapse when their diameters exceed a certain threshold, or when a sufficiently large external pressure is applied on their walls. Their radial stability of tubes has been studied in each of these cases, however a…
Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the…
We demonstrate a novel cross-sectional deformation, called the radial corrugation, of multi-walled carbon nanotubes (MWNTs) under hydrostatic pressure. Theoretical analyses based on the continuum elastic approximation have revealed that…
Interactions between atoms of bound single-walled carbon nanotubes (SWNTs) are known to cause measurable distortion to the tube's original circular cross-section frame. High-resolution transmission electron microscope (TEM) investigation…
Structure of the spin-orbit coupling varies from material to material and thus finding the correct spin-orbit coupling structure is an important step towards advanced spintronic applications. We show theoretically that the curvature in a…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
It has recently been recognized that the strong spin-orbit interaction present in solids can lead to new phenomena, such as materials with non-trivial topological order. Although the atomic spin-orbit coupling in carbon is weak, the…
We calculate analytically the phase diagram of a two-dimensional square crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic lattice model that allows for defect…