相关论文: Electronic and Structural Properties of Carbon Nan…
In the earlier works, the electronic structure of the graphitic nanocone for the long distance from the tip was investigated. Here, we investigate the behaviour of the given nanostructure near the tip where in our approach hybridizations of…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
The carbon nanostructures are perspective materials for the future applications. This has two reasons: first, the hexagonal atomic structure which enables a high molecular variability by placing different kinds of the defects and second,…
In this paper we study the electronic properties of carbon nanocones with one and two nappes, with pentagonal and heptagonal defects in their lattices. We use the continuum model, which is based on a Dirac-like Hamiltonian with the…
Energies of graphene nanocones with 1 to 5 pentagonal disclinations are studied on an atomically detailed level. The numerical results are interpreted in terms of three different contributions to the cone energy: the core disclination…
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…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar…
The bending of a carbon nanotube is studied by considering the structural evolution of a carbon nanotorus from elastic deformation to the onset of the kinks and eventually to the collapse of the walls of the nanotorus. The changes in the…
Scanning tunneling images of carbon nanotubes frequently show electron distributions which break the local sixfold symmetry of the graphene sheet. We present a theory of these images which relates these anisotropies to the off diagonal…
How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…
The Hamiltonian for nanocones with curvature induced spin orbit coupling have been derived. The effect of curvature induced spin orbit coupling on the electronic properties of graphitic nanocones is considered. Energy spectra for different…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
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…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…