相关论文: A systematic ab-initio study of curvature effects …

We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…

We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…

We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is…

The objective of the present paper is to investigate interface effects in carbon nanotubes. We use both real and k-space tight binding method. We study in detail the effect of wrapping vector on the electronic properties. We analyze the…

We propose a method to modulate the bandgaps in quasi-metallic carbon nanotubes using a transverse electric field. Unlike previous investigations, we include curvature effects of the nanotubes by incorporating both $\pi$- and…

The importance of finite-size effects for the electronic structure of long zigzag and armchair carbon nanotubes is studied. We analyze the electronic structure of capped (6,6), (8,0), and (9,0) single walled carbon nanotubes as a function…

The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…

In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…

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…

A theory of the long wavelength low energy electronic structure of graphite-derived nanotubules is presented. The propagating $\pi$ electrons are described by wrapping a massless two dimensional Dirac Hamiltonian onto a curved surface. The…

The curvature effects in carbon nanotubes are studied analytically as a function of chirality. The pi-orbitals are found to be significantly rehybridized in all tubes, so that they are never normal to the tubes' surface. This results in a…

The high aspect ratio of carbon nanotubes makes them prone to bending. To know how bending affects the tubes is therefore crucial for tube identification and for electrical component design. Very few studies, however, have investigated…

Deformations of single-wall carbon nanotubes are investigated within the tight-binding model with deformation-dependent hopping energies. We show that the nanotubes tend to twist and shrink spontaneously at zero temperature. The explicit…

The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…

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…

We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We…

We investigated the adsorption of a single atom, hydrogen and aluminum, on single wall carbon nanotubes from first-principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag…

Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…

The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…

A study based on ab initio calculations is presented on the estructural, elastic, and vibrational properties of single-wall carbon nanotubes with different radii and chiralities. We use SIESTA, an implementation of…