Related papers: Graphene to Graphane: A Theoretical Study
Graphene is a realization of an esoteric class of materials -- electronic crystalline membranes. We study the interplay between the free electrons and the two-dimensional crystal, and find that it induces a substantial effect on the elastic…
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…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
Magnetism in single-side hydrogenated (C$_2$H) and fluorinated (C$_2$F) graphene is analyzed in terms of the Heisenberg model with parameters determined from first principles. We predict a frustrated ground state for both systems, which…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
We study the energy level structures of the defective graphane lattice, where a carbon dimer defect is created by removing the hydrogen atoms on two nearest-neighbor carbon sites. Robust defect states emerge inside the bulk insulating gap…
Graphane is a layered material consisting of a sheet of hydrogenated graphene, with a C:H ratio of 1:1. We study isotopic effects in the properties of chair graphane, where H atoms alternate in a chairlike arrangement on both sides of the…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
Graphene and few-layer graphene at high bias expose a wealth of phenomena due to the high temperatures reached. With in-situ transmission electron microscopy (TEM) we observe directly how the current modifies the structure, and vice versa.…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
Each single hydrogen vacancy created at the surface of graphane gives rise to a local unpaired spin. For domains of hydrogen vacancies the situation is, however complex and depends on the size and geometry of domains, as well as whether the…
Graphene is the first example of truly two-dimensional crystals - it's just one layer of carbon atoms. It turns out to be a gapless semiconductor with unique electronic properties resulting from the fact that charge carriers in graphene…
Graphene is a two-dimensional carbon material which exhibits exceptional properties, making it highly suitable for a wide range of applications. Practical graphene fabrication often yields a polycrystalline structure with many inherent…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Graphene has been reported with record-breaking properties which have opened up huge potential applications. Considerable amount of researches have been devoted to manipulating or modify the properties of graphene to target a more smart…
Graphene is a two dimensional crystal of carbon atoms with fascinating electronic and morphological properties. The low energy excitations of the neutral, clean system are described by a massless Dirac Hamiltonian in (2+1) dimensions which…
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…
Graphene, dubbed as a two-dimensional material represents the topological concept of "surface" embedded in a three-dimensional space. This regard enables to employ existing theories/tools in topology to understand different…