相关论文: Edge effects in finite elongated carbon nanotubes

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…

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 analyze the relevance of finite-size effects to the electronic structure of long graphene nanoribbons using a divide and conquer density functional approach. We find that for hydrogen terminated graphene nanoribbons most of the physical…

We use density functional computations to study the size effects on the structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4-44 \AA. It is found that the structural…

The effect of finite deformed length is demonstrated by squashing an armchair (10,10) single-walled carbon nanotube with two finite tips. Only when the deformed length is long enough, an effectual metal-semiconductor-metal heterojunction…

By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…

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…

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 investigate curvature effects on geometric parameters, energetics and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely…

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…

For the first time, an approach is suggested for the quantitative description of the electronic structure of single-walled carbon nanotubes and the prediction of active sites for the tube controlled functionalization in view of the tube…

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…

Band structure is theoretically studied in partially flattened carbon nanotubes within an effective-mass scheme. Effects of inter-wall interactions are shown to be important in non-chiral nanotubes such as zigzag and armchair and can…

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 localization length and density of states of carbon nanotubes are evaluated within the tight-binding approximation. By comparison with the corresponding results for the square lattice tubes, it is found that the hexagonal structure…

Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…

Disorder effects on the density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a…

The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory…

An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial…