Related papers: Twisting Carbon Nanotubes: A Molecular Dynamics St…
We investigate the bending properties of carbon nanoribbons by combining continuum elasticity theory and tight-binding atomistic simulations. First, we develop a complete analysis of a given bended configuration through continuum mechanics.…
Nickel carbon nanotube composites with varying amounts of carbon nanotubes are deformed by high pressure torsion at different deformation temperatures to high strains, where no further refinement of the Nickel matrix microstructure is…
Molecular dynamics simulations based on the adaptive intermolecular reactive empirical bond order (AIREBO) were performed to probe hydrostatic pressure induced collapse of single-walled and double-walled carbon nanotubes. It was unveiled…
Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent…
We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…
Carbon nanotubes (CNTs) are well known for their exceptional thermal, mechanical and electrical properties. For many CNT applications it is of the foremost importance to know their frictional properties. However, very little is known about…
We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1nm using the all-electron Full-Potential(-Linearised)-Augmented-Plane-Wave (FPLAPW) method. Emphasis is laid on the…
quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…
We report the first demonstration that carbon nanotubes can be trapped and manipulated by optical tweezers. This observation is surprising because individual nanotubes are substantially smaller than the wavelength of light, and thus should…
Carbon nanotubes (CNT) have been recently proposed as stabilizers against grain growth that can happen even at low temperature inputs in nano-crystalline and ultrafine-grained materials obtained by severe plastic deformation. In this study,…
We use a multiscale procedure to derive a simple continuum model of multiwalled carbon nanotubes that takes into account both strong covalent bonds within graphene layers and weak bonds between atoms in different layers. The model predicts…
Recently, TersoffCG, a coarse grain potential for graphene based on Tersoff potential, has been developed. In this work, we explore this potential, applying it to the case study of a single wall carbon nanotube. We performed a series of…
The measured electric resistance of carbon nanotubes wrapped with DNA molecules depends strongly on the spin of the injected electrons. Motivated by these experiments, we study the effect of helix-shaped potentials on the electronic…
We study by first-principles calculations the electro-mechanical response of carbon nanoscrolls. We show that although they present a very similar behavior to carbon nanotubes for what concerns the axial deformation sensitivity, they…
We apply first principles calculations to study the opening of single-wall carbon nanotubes (SWNT's) by oxidation. We show that an oxygen rim can stabilize the edge of the open tube. The sublimation of CO$_2$ molecules from the rim with the…
We theoretically investigate the influence of defect-induced long-range deformations in carbon nanotubes on their electronic transport properties. To this end we perform numerical ab-initio calculations using a density-functional-based…
We use classical molecular dynamics simulations to study the collapse of single (SWNT) and double-walled (DWNT) carbon nanotube bundles under hydrostatic pressure. The collapse pressure (pc) varies as 1/R^3, where R is the SWNT radius or…
We consider the effect of various defects and boundary structures on the low energy electronic properties in conducting zigzag and armchair carbon nanotubes. The tight binding model of the conduction bands is mapped exactly onto simple…
Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials as well as for future molecular electronics applications. The…
We consider radially twisted nanotubes in the low-energy approximation where the dynamics is governed by a one-dimensional Dirac equation. The mechanical deformation of the nanotubes is reflected by the presence of an effective vector…