Related papers: Structural, chemical and dynamical trends in graph…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
In this review, we provide an account of the recent progress in understanding electronic transport in disordered graphene systems. Starting from a theoretical description that emphasizes the role played by band structure properties and…
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 present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
In view of a formal topology, two common terms, namely, connectivity and adjacency, determine the quality of C-C bonds of sp2 nanocarbons. The feature is the most sensitive point of the inherent topology of the species so that such external…
Within the tight binding approximation, we study the dependence of the electronic band structure and of the optical conductivity of a graphene single layer on the modulus and direction of applied uniaxial strain. While the Dirac cone…
The electronic states of an electrostatically confined cylindrical graphene quantum dot and the electric transport through this device are studied theoretically within the continuum Dirac-equation approximation and compared with numerical…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
Understanding the adhesion between graphene and other materials is crucial for achieving more reliable graphene-based applications in electronic devices and nanocomposites. The ultra-thin profile of graphene, however, poses significant…
The recent spectacular progress in the experimental and theoretical understanding of graphene, the basic constituent of graphite, is applied here to compute, from first principles, the UV extinction of nano-particles made of stacks of…
We calculate the ground-state energy of Dirac electrons in graphene in the presence of disorder. We take randomly distributed charged impurities at a fixed distance from the graphene sheet and surface fluctuations (ripples) as the main…
We study the motion of a grain boundary separating two otherwise stationary domains of hexagonal symmetry. Starting from an order parameter equation appropriate for hexagonal patterns, a multiple scale analysis leads to an analytical…
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here we use a…
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one…
Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a lattice defect in buckled two-dimensional crystals is not…
Based on the formula for the number density of vacancies in a solid under the stress or tension, the model of grain boundary diffusion in crystalline solids is developed. We obtain the activation energy of grain boundary diffusion…
Two-dimensional carbon, or graphene, is a semi-metal that presents unusual low-energy electronic excitations described in terms of Dirac fermions. We analyze in a self-consistent way the effects of localized (impurities or vacancies) and…