Related papers: Stable hydrogenated graphene edge types: Normal an…
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…
Surface plasmon modes supported by graphene ribbon waveguides are studied and classified. The properties of both modes with the field concentration within the ribbon area (waveguiding modes) and on the edges (edge modes) are discussed. The…
The structural and electronic properties of the hydrides of silicene and germanene have been studied using ab initio calculations. The trend for the M-H (M=C, Si, Ge) bond lengths, and corresponding bond energies, is consistent with the…
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
We study the dependence of mechanical conformations of graphene sheets located on flat substrates on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that chemically modified…
In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…
Very recently, the standard description of electrons in strained graphene has been completed by the explicit inclusion of the lattice deformation. Here, the effect of these lattice corrections is taken into account to find the mechanical…
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…
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…
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.…
We report the emergence of electronic edge states in time-periodically driven strained armchair terminated graphene nanoribbons. This is done by considering a short-pulse spatial-periodic strain field. Then, the tight-binding Hamiltonian of…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
The deformation and disintegration of a graphene nanoribbon under external electrostatic fields are investigated by first principle quantum mechanical calculations to establish its stability range. The zigzag edges terminated by various…
It is well-known that ferromagnetism can be realized along the zigzag graphene nanoribbon edges, but the armchair graphene nanoribbon edges (AGNEs) are nonmagnetic. Here, we achieve Heisenberg antiferromagnetic spin chains through edge…
We determine the graphene morphology regulated by substrates with herringbone and checkerboard surface corrugations. As the graphene/substrate interfacial bonding energy and the substrate surface roughness vary, the graphene morphology…
Graphene nanoribbons (GNRs) exhibit a broad range of physicochemical properties that critically depend on their width and edge topology. While the chemically stable GNRs with armchair edges (AGNRs) are semiconductors with width-tunable band…
In recent years, the study of topologically non-trivial structures in one-dimensional models has been dominated by the Su--Schrieffer--Heeger model due to its simplicity in design and its ability to support edge states with robustness to…
Persistent currents and transport properties are investigated for the nano-graphite ribbons with zigzag shaped edges with paying attention to system length $L$ dependence. It is found that both the persistent current in the isolated ring…
The flat band of edge states which occur in the simple tight-binding lattice model of graphene with a zig-zag edge have long been conjectured to take up a ferromagnetic configuration. In this work we demonstrate that, for a large class of…
A polycrystalline graphene consists of perfect domains tilted at angle {\alpha} to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons…