Related papers: Electronic Structures of Porous Nanocarbons
Armchair graphene nanoribbons, when forming a superlattice, can be classified in different topological phases, with or without edge states. By means of tight-binding and classical molecular dynamics (MD) simulations, we studied the…
Graphene-based materials have been suggested for applications ranging from nanoelectronics to nanobiotechnology. However, the realization of graphene-based technologies will require large quantities of free-standing two-dimensional (2D)…
Understanding how the mechanical behavior of materials deviates at the nanoscale from the macroscopically established concepts is a key challenge of particular importance for graphene, given the complex interplay between its nanoscale…
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…
The light-like dispersion of graphene monolayer results in many novel electronic properties in it1, however, this gapless feature also limits the applications of graphene monolayer in digital electronics2. A rare working solution to…
The geometric, electronic and magnetic properties of strained graphene nanoribbons were investigated using spin polarized calculations within the framework of density functional theory. Cases of compressive stress along the longer axis of a…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
Angle-resolved two-photon photoemission and high-resolution electron energy loss spectroscopy are employed to derive the electronic structure of a sub-nanometer tomically precise quasi-one-dimensional graphene nanoribbon (GNR) on Au(111).…
Nanoporous graphene (NPG) has been fabricated by on-surface-self assembly in the form of arrays of apporx. 1 nm-wide graphene nanoribbons connected via molecular bridges in a two-dimensional crystal lattice. It is predicted that NPG may,…
The crystallographic structure of CdSe nanoparticles attached to carbon nanotubes has been elucidated by means of high resolution transmission electron microscopy and high angle annular dark field scanning transmission electron microscopy…
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…
The magnetic configurations of barcode-type magnetic nanostructures consisting of alternate ferromagnetic and nonmagnetic layers arranged within a multilayer nanotube structure are investigated as a function of their geometry. Based on a…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Possible applications of carbon nanotubes in nanoelectromechanical systems (NEMSs) based on rela-tive motion and interaction of nanotubes walls are considered for wide set of NEMS. This set includes nanomotors, nanoactuator, nanorelay,…
It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
Magnetic materials and nanostructures based on carbon offer unique opportunities for future technological applications such as spintronics. This article reviews graphene-derived systems in which magnetic correlations emerge as a result of…
We present electronic structure calculations of few-layer epitaxial graphene nanoribbons on SiC(0001). Trough an atomistic description of the graphene layers and the substrate within the extended H\"{u}ckel Theory and real/momentum space…
We present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carbon atom from two different sites. Optimized geometries are…
A suspended carbon nanotube can act as a nanoscale resonator with remarkable electromechanical properties and the ability to detect adsorption on its surface at the level of single atoms. Understanding adsorption on nanotubes and other…