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We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene…
We study numerically the optical properties of low-buckled silicene and AB-stacked bilayer graphene quantum dots subjected to an external electric field, which is normal to their surface. Within the tight-binding model, the optical…
We theoretically investigate the effects of long-range disorder and electron-electron interactions on the optical properties of hexagonal armchair graphene quantum dots consisting of up to 10806 atoms. The numerical calculations are…
The edges of graphene and graphene like systems can host localized states with evanescent wave function with properties radically different from those of the Dirac electrons in bulk. This happens in a variety of situations, that are…
We explore the effect of antidot size on electronic and magnetic properties of graphene antidot lattices from first-principles calculations. The spin-polarized density of states, band gap, formation energy and the total magnetization of two…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
By combining analytic and numerical methods, edge states on a finite width graphene ribbon in a magnetic field are studied in the framework of low-energy effective theory that takes into account the possibility of quantum Hall…
Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to…
Edge structure plays an essential role in the nature of electronic states in graphene nanoribbons. By focusing on the interplay between this feature and non-trivial topology in the domain of the Dirac confinement problem, this paper…
The tight-binding method is employed to investigate the effects of three typical in-plane electric fields on the electronic structure of a triangular zigzag graphene quantum dot. The calculation shows that the single-electron eigenstates…
We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the…
Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
The structures, cohesive energies and HOMO-LUMO gaps of graphene nanoflakes and corresponding polycyclic aromatic hydrocarbons for a large variety of size and topology are investigated at the density functional based tight-binding level.…
Using the tight-binding approximation we calculated the magnetic susceptibility of graphene quantum dots (GQD) of different geometrical shapes and sizes, smaller than the magnetic length, when the magnetic properties are governed by the…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum confined states in atomically well-defined graphene nanostructures remains an…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Due to the advantage of tunability via size, shape, doping and relatively low level of loss and high extent of spatial confinement, graphene quantum dots (GQDs) are emerging as an effective way to control light by molecular engineering. The…
Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…