相关论文: Graphone (one-side hydrogenated graphene) formatio…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…
The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The transformation is considered as stepwise hydrogenation of the…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…
Graphene on a dielectric substrate exhibits spatial doping inhomogeneities, forming electron-hole puddles. Understanding and controlling the latter is of crucial importance for unraveling many of graphene's fundamental properties at the…
Electrodynamics of single-layer graphene is studied in the scaling regime. At any finite temperature, there is a weakly damped collective thermo-plasma polariton mode whose dispersion and wavelength dependent damping is determined…
We present a thermal device based on the near-field interaction between two substrates made of a polar and a metal-insulator-transition material. As a result of the temperature dependence of the optical properties, this device acts as a…
Graphene is a two-dimensional material with strongly nonlinear electrodynamics and optical properties. We present some of our recent theoretical results on the quantum and non-perturbative quasi-classical theories of nonlinear effects in…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
Graphene exhibits unique material properties and in electromagnetic wave technology, it raises the prospect of devices miniaturized down to the atomic length scale. Here we study split-ring resonator metamaterials made from graphene and we…
Graphene epoxide, with oxygen atoms lining up on pristine graphene sheets, is investigated theoretically in this Letter. Two distinct phases: metastable clamped and unzipped structures are unveiled in consistence with experiments. In the…
A single-crystal sheet of graphene is synthesized on the low-symmetry substrate Ir(110) by thermal decomposition of C$_2$H$_4$ at 1500 K. Using scanning tunneling microscopy, low-energy electron diffraction, angle-resolved photoemission…
We show that by using an original method, bulk graphite can be bonded onto borosilicate glass or potentially any insulating substrate with ionic conductivity and then cleaved off to leave single or few layer graphene on the substrate,…
Graphene can at present be grown at large quantities only by the chemical vapor deposition method, which produces polycrystalline samples. Here, we describe a method for constructing realistic polycrystalline graphene samples for atomistic…
Graphene, the first truly two-dimensional (one atom thin) material, possesses strongly nonlinear electrodynamic and optical properties. At low (microwave, terahertz) frequencies this results from the unique electronic property of graphene -…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
The paper presents the author view on spin-rooted properties of graphene supported by numerous experimental and calculation evidences. Dirac fermions of crystalline graphene and local spins of graphene molecules are suggested to meet a…