Related papers: Chemical functionalization of graphene with defect…
The influence of a topological defect in graphene on the ground state of electronic quasiparticle excitations is studied in the framework of the long-wavelength continuum model originating in the tight-binding approximation for the nearest…
While graphene is a semi-metal, recently synthesized hydrogenated graphene called graphane, turns out to be an insulator. We have probed the metal insulator Transition in graphene-graphane system within the framework of density functional…
Graphene is a unique two-dimensional material with rich new physics and great promise for applications in electronic devices. Physical phenomena such as the half-integer quantum Hall effect and high carrier mobility are critically dependent…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
The electronic properties of graphene zig-zag nanoribbons with electrostatic potentials along the edges are investigated. Using the Dirac-fermion approach, we calculate the energy spectrum of an infinitely long nanoribbon of finite width…
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…
Graphene- the wonder material has attracted a great deal of attention from varied fields of condensed matter physics, materials science and chemistry in recent times. Its 2D atomic layer structure and unique electronic band structure makes…
Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have…
The ability to manufacture tailored graphene nanostructures is a key factor to fully exploit its enormous technological potential. We have investigated nanostructures created in graphene by swift heavy ion induced folding. For our…
The use of the spin of the electron as the ultimate logic bit - in what has been dubbed spintronics - can lead to a novel way of thinking about information flow. At the same time single layer graphene has been the subject of intense…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
The analysis of the electronic properties of strained or lattice deformed graphene combines ideas from classical condensed matter physics, soft matter, and geometrical aspects of quantum field theory (QFT) in curved spaces. Recent…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
Dynamics of the buckled Stone-Wales defect in graphene is studied by means of computer simulation. Thermally activated switching between two degenerate sine-wave-like configurations of the defect is traced in real time. Transition…
The effect of graphene flakes on the strength of Ni-graphene composites is investigated using molecular dynamics simulation. Rather than introducing flakes as flat structures into the Ni matrix, as it is common in available studies, we…
We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We…
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…
In this work, the effect of the ion fluence-dependent defect formation on the modification of surface electronic and optical properties of graphene has been investigated. The chemical vapor deposited (CVD) graphene was irradiated with swift…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…