Adsorption on the graphene surface of carbon nanotubes and their energy spectrum

The conditions of formation of local states in the energy spectra of semi-infinite carbon nanotubes with regularly arranged atoms adsorbed on the outer surface are studied in the π-electron approximation. The influence of the adsorption type (physical and chemical), the donor-acceptor properties of adsorbed atoms, their concentration on the graphene surface, and the nanotube diameter on the characteristics of the local states that arise is considered. It is shown that both physical and chemical adsorptions cause a decrease in the band gap separating the upper filled energy band and the lower vacant band. This effect can significantly change the electrical and optical properties of the nanotubes under consideration in comparison with the initial “pure” tubulene.     

Proton transport through water-filled carbon nanotubes

Proton transfer along 1D chains of water molecules inside carbon nanotubes is studied by simulations. Ab initio molecular dynamics and an empirical valence bond model yield similar structures and time scales. The proton mobility along 1D water chains exceeds that in bulk water by a factor of 40, but is reduced if orientational defects are present. Excess protons interact with hydrogen-bonding defects through long-range electrostatics, resulting in coupled motion of protons and defects.     

Raman spectroscopy of graphene and carbon nanotubes

This paper reviews progress that has been made in the use of Raman spectroscopy to study graphene and carbon nanotubes. These are two nanostructured forms of sp² carbon materials that are of major current interest. These nanostructured materials have attracted particular attention because of their simplicity, small physical size and the exciting new science they have introduced. This review focuses on each of these materials systems individually and comparatively as prototype examples of nanostructured materials. In particular, this paper discusses the power of Raman spectroscopy as a probe and a characterization tool for sp² carbon materials, with particular emphasis given to the field of photophysics. Some coverage is also given to the close relatives of these sp² carbon materials, namely graphite, a three-dimensional (3D) material based on the AB stacking of individual graphene layers, and carbon nanoribbons, which are one-dimensional (1D) planar structures, where the width of the ribbon is on the nanometer length scale. Carbon nanoribbons differ from carbon nanotubes is that nanoribbons have edges, whereas nanotubes have terminations only at their two ends.     

Phonon dispersions in graphene sheet and single-walled carbon nanotubes

In the present research paper, phonons in graphene sheet have been calculated by constructing a dynamical matrix using the force constants derived from the second-generation reactive empirical bond order potential by Brenner and co-workers. Our results are comparable to inelastic X-ray scattering as well as first principle calculations. At Γ point, for graphene, the optical modes (degenerate) lie near 1685 cm^???1. The frequency regimes are easily distinguishable. The low-frequency (ω→ 0) modes are derived from acoustic branches of the sheet. The radial modes can be identified with ω→ 584 cm^???1. High-frequency regime is above 1200 cm^???1 (i.e. ZO mode) and consists of TO and LO modes. The phonons in a nanotube can be derived from zone folding method using phonons of a single layer of the hexagonal sheet. The present work aims to explore the agreement between theory and experiment. A better knowledge of the phonon dispersion of graphene is highly desirable to model and understand the properties of carbon nanotubes. The development and production of carbon nanotubes (CNTs) for possible applications need reliable and quick analytical characterization. Our results may serve as an accurate tool for the spectroscopic determination of the tube radii and chiralities.     

The effect of atomic dynamics on the energy loss of ions channeled in carbon nanotubes

Channeling of atomic particles in carbon nanotubes was studied by molecular dynamics methods. It was shown that the elastic energy loss of sufficiently heavy incident particles due to carbon atoms becomes significant at low energies and angles close to the critical channeling ones.     

Ultrashort optical pulses in carbon nanotubes and graphene with periodic impurities

The dispersion law for electrons has been derived by the Green’s function method using the Anderson periodic model, which has been proposed to describe the electron subsystem in carbon nanotubes and graphene with impurities. The combined dynamics of electrons and an electromagnetic field has been considered in the low-temperature limit, and the effective equation describing the propagation of ultrashort optical pulses has been obtained. The solutions to this equation as functions of the parameters of the problem have been presented.     

Buckling of hybrid nanocomposites with embedded graphene and carbon nanotubes

With the aid of atomistic multiscale modelling and analytical approaches, buckling strength has been determined for carbon nanofibres/epoxy composite systems. Various nanofibres configurations considered are single walled carbon nano tube (SWCNT) and single layer graphene sheet (SLGS) and SLGS/SWCNT hybrid systems. Computationally, both eigen-value and non-linear large deformation-based methods have been employed to calculate the buckling strength. The non-linear computational model generated here takes into account of complex features such as debonding between polymer and filler (delamination under compression), nonlinearity in the polymer, strain-based damage criteria for the matrix, contact between fillers and interlocking of distorted filler surfaces with polymer. The effect of bridging nanofibres with an interlinking compound on the buckling strength of nano-composites has also been presented here. Computed enhancement in buckling strength of the polymer system due to nano reinforcement is found to be in the range of experimental and molecular dynamics based results available in open literature. The findings of this work indicate that carbon based nanofillers enhance the buckling strength of host polymers through various local failure mechanisms.     

Atomic correlation between adjacent graphene layers in double-wall carbon nanotubes

Atomic correlation between adjacent graphene layers was elucidated for double-wall carbon nanotubes (DWNTs) through a chiral index assignment of two nested nanotubes by high-resolution transmission electron microscopy. Our analysis provides a rather constant diameter difference close to 0.75 nm but no chiral angle correlation between the constituent nanotubes in the concentric DWNTs. The local atomic correlation as a commensurate graphene stacking was repeatedly found in eccentric DWNTs and circumscribed nanotubes, which should lead to elastic deformation and bundling of nanotubes.     

Temperature relaxation and energy loss of hot carriers in graphene

The temperature relaxation and energy loss of hot Dirac fermions are investigated theoretically in graphene with carrier–optical phonon scattering. The time evolutions of temperature and energy loss for hot Dirac fermions in graphene are calculated self-consistently. It shows that the carrier–optical phonon coupling results in the energy relaxation of hot carriers excited by an electric field, and the relaxation time for temperature is about 0.5–1 ps and the corresponding energy loss is about 10–25 nW per carrier for typically doped graphene samples with a carrier density range of 1–5×10¹² cm^?2. Moreover, we analyze the dependence of temperature and energy relaxation on initial hot carrier temperature, lattice temperature and carrier density in detail.     

First-principles calculation of the electronic structure and energy loss near edge spectra of chiral carbon nanotubes

We present first principles calculations of the electronic structure of small carbon nanotubes with different chiral angles theta and different diameters (d<1 nm). Results are obtained with a full potential method based on the density functional theory (DFT), with the local density approximation (LDA). We compare the band structure and density of states (DOS) of chiral nanotubes with those of zigzag and armchair tubes with similar diameters. The carbon K-edge energy loss near edge structures (ELNES) have been studied and pi* and sigma* contributions have been evaluated. These contributions give information on the degree of hybridization for the small chiral nanotubes.     

Proton conductivity of single-walled carbon nanotubes: A semiempirical study

The possibility of using single-walled carbon nanotubes as materials with proton conductivity is investigated. Two possible mechanisms of migration of a proton over the surface of single-walled carbon nanotubes are proposed. The proton transfer over the outer surface of carbon nanotubes is calculated at the semiempirical quantum-mechanical level. The surface profiles of the potential energy are constructed and used to calculate the activation energy of proton hopping from one carbon atom to another carbon atom. This activation energy can be useful for determining a temperature dependence of the relative hopping conductivity of a nanotube.     

Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first-principles approach

We present results for the optical absorption spectra of small-diameter single-walled carbon and boron nitride nanotubes obtained by ab initio calculations in the framework of time-dependent density-functional theory. We compare the results with those obtained for the corresponding layered structures, i.e. the graphene and hexagonal boron nitride sheets. In particular, we focus on the role of depolarization effects, anisotropies, and interactions in the excited states. We show that the random phase approximation reproduces well the main features of the spectra when crystal local field effects are correctly included, and discuss to what extent the calculations can be further simplified by extrapolating results obtained for the layered systems to results expected for the tubes. The present results are relevant for the interpretation of data obtained by recent experimental tools for nanotube characterization, such as optical and fluorescence spectroscopies, as well as polarized resonant Raman scattering spectroscopy. We also address electron energy loss spectra in the small-q momentum-transfer limit. In this case, the interlayer and intertube interactions play an enhanced role with respect to optical spectroscopy. PACS 71.45.Gm; 77.22.Ej; 78.20.Bh; 78.67.Ch     

Nonvolatile unipolar resistive switching in ultrathin films of graphene and carbon nanotubes

We report unipolar resistive switching in ultrathin films of chemically produced graphene (reduced graphene oxide) and multiwalled carbon nanotubes. The two-terminal devices with yield >99% are made at room temperature by forming continuous films of graphene of thickness ∼20 nm on indium tin oxide coated glass electrode, followed by metal (Au or Al) deposition on the film. These memory devices are nonvolatile, rewritable with ON/OFF ratios up to ∼ 10⁵ and switching times up to 10 μs. The devices made of MWNT films are rewritable with ON/OFF ratios up to ∼400. The resistive switching mechanism is proposed to be nanogap formation and filamentary conduction paths.     

Electronic thermal conductivity of armchair graphene nanoribbons and zigzag carbon nanotubes

Through the Green's function formalism and tight-binding Hamiltonian model calculations, the temperature dependent electronic thermal conductivity (TC) for different diameters of zigzag carbon nanotubes and their corresponding unzipped armchair graphene nanoribbons is calculated. All functional temperature dependencies bear crossovers, for which, at higher temperatures, nanotubes have a slightly higher TC than their derived nanoribbons, while below that crossover, both systems exhibit a significant coincidence over a moderate range of lower temperatures. Noticeably, TC decreases with increasing the width or diameter of the corresponding systems. Also, at low temperatures TC is proportional to the density of states around the Fermi level, and thus increasing for metal or semiconductors of narrower gap cases.     

Electronic transport properties of junctions between carbon nanotubes and graphene nanoribbons

Using the tight-binding model and Green’s function method, we studied the electronic transport of four kinds of nanotube-graphene junctions. The results show the transport properties depend on both types of the carbon nanotube and graphene nanoribbon, metal or semiconducting. Moreover, the defect at the nanotube-graphene interface did not affect the conductance of the whole system at the Fermi level. In the double junction of nanotube/nanoribbon/nanotube, quasibound states are found, which cause antiresonance and result in conductance dips.     

Electric field-induced unzipping of hydrogenated carbon nanotubes into graphene nanoribbons

We have investigated the electric field effect on horseshoe-shape carbon nanotubes (CNTs) resulting from hydrogen adsorption on the single-wall armchair (n,n)CNTs with 6 ≤ n ≤ 16 by using the density functional theory calculations. The horseshoe-shape CNT is completely unzipped into a graphene nanoribbon upon applying a critical electric field, which decreases with increasing CNT diameter, thus enabling one to select a nanoribbon width. A simple model based on the tensile force exerted on the tube walls by the applied electric field was introduced to understand the CNT-diameter dependence of the critical field.     

Remarks on theoretical modelling of spin-dependent electronic transport in carbon nanotubes and graphene

This contribution reports on charge and spin transport through graphene nanoribbons (GrNs) and carbon nanotubes (CNTs). The paper focuses on the giant magnetoresistance effect in these materials, and their potential usefulness for spintronic applications. As examples, the following devices are shortly discussed: GrNs in the ballistic transport regime, a CNT-based Schottky-barrier field effect transistor (CNT SB-FET), as well as CNT quantum dots in the Coulomb blockade limit.