相关论文: Chemical functionalization of graphene

Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…

Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and fluorine adatoms. Shown that using of fluorine for…

We predict the stability of a new extended two-dimensional hydrocarbon on the basis of first-principles total energy calculations. The compound that we call graphane is a fully saturated hydrocarbon derived from a single graphene sheet with…

Graphene- the wonder material has attracted a great deal of attention from varied fields of condensed matter physics, materials science and chemistry in recent times. Its 2D atomic layer structure and unique electronic band structure makes…

Fabrication of graphene structures has triggered vast research efforts focused on the properties of two-dimensional systems with massless Dirac fermions. Nevertheless, further progress in exploring this quantum electrodynamics system in…

Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…

Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp$^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane…

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…

While graphene is a semi-metal, recently synthesized hydrogenated graphene called graphane, turns out to be an insulator. We have probed the metal insulator Transition in graphene-graphane system within the framework of density functional…

Chemical functionalization is a promising route to band gap engineering of graphene. We chemically grafted nitrophenyl groups onto exfoliated single-layer graphene sheets in the form of substrate-supported or free-standing films. Our…

A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best…

Graphene oxide (GO), the functionalized graphene with oxygenated groups (mainly epoxy and hydroxyl), has attracted resurgent interests in the past decade owing to its large surface area, superior physical and chemical properties, and easy…

Using the density functional theory, we have demonstrated the chemical functionalization of semiconducting graphene nanoribbons (GNRs) with Stone-Wales (SW) defects by carboxyl (COOH) groups. It is found that the geometrical structures and…

Motivated by the recent photochlorination experiment [B. Li et al., ACS Nano 5, 5957 (2011)], we study theoretically the interaction of chlorine with graphene. In previous theoretical studies, covalent binding between chlorine and carbon…

To overcome the limitations of graphene due to lack of intrinsic band gap, it is generally functionalized with hydrogen or halogen atoms such as fluorine and chlorine. Generally, such functionalization yields a moderate- to high-band-gap…

A density-functional approach on the hexagonal graphene lattice is developed using an exact numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up to third nearest-neighbour hoppings are considered…

The interaction of graphene with neighboring materials and structures plays an important role in its behavior, both scientifically and technologically. The interactions are complicated due to the interplay between surface forces and…

Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…

The covalent functionalization of graphene represents a main topic in the growing field of nano materials. The reductive exfoliation of graphite with concomitant functionalization of the respective graphenide intermediates provides a…

We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…