Related papers: Absence of stable atomic structure in fluorinated …
Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nano-assembly. In many of these applications it is critical to assess the rates of electromigration…
This work analyzes carrier transport, the relaxation of non-equilibrium charge, and the electronic structure of fluorinated graphene (FG) films with graphene quantum dots (GQDs). The FG films with GQDs were fabricated by means of chemical…
Graphene has received a great deal of attention and this has more recently extended to boron nitride sheets (BNS) with a similar structure. Both have hexagonal lattices and it is only the alternation of atoms in boron nitride, which changes…
We have performed first-principles studies on adsorption patterns of hydrogen adatoms on uniaxially strained graphene. Our simulation reveals that the adsorption energy of adatoms are sensitive to the strain. Hydrogen adatoms on zigzag…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
We present a comprehensive study of graphene grown by chemical vapor deposition on copper single crystals with exposed (100), (110) and (111) faces. Direct examination of the as-grown graphene by Raman spectroscopy using a range of visible…
A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in graphene lattice, which brings some interesting modification to magnetic and…
We derive the general Fresnel coefficients for reflection by incorporating the Fizeau drag effect in doped graphene, which arises from the unique behavior of its massless Dirac electrons. Using the standard Maxwell equations and…
In the presence of axial magnetic fields that can be realized in deliberately buckled monolayer graphene, quasi-relativistic Dirac fermions may find themselves in a variety of broken symmetry phases even for weak interactions. Through a…
A tetragonal (Bain path) distortion of a metal with an fcc (bcc) ground state will initially cause an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. Using a…
We investigate the prospect of using a two-dimensional material, fluorographene, to mimic light-harvesting function of natural photosynthetic antennae. We show by quantum chemical calculations that isles of graphene in a fluorographene…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
We study the existence and topological stability of Fermi points in a graphene layer and stacks with many layers. We show that the discrete symmetries (spacetime inversion) stabilize the Fermi points in monolayer, bilayer and multilayer…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Graphone is a half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms on graphene at first. However, we found the trigonal adsorption is unstable. We present an illustration in detail to…
While halogenation of graphene presents a fascinating avenue to the construction of a chemically and physically diverse class of systems, their application in photovoltaics has been hindered by often prohibitively large optical gaps. Herein…
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional theory (DFT). Four different methods are employed to describe…
We investigate the competition between the dipolar and the exchange interaction in a ferromagnetic slab with finite thickness and finite width. From an analytical approximate expression for the Ginzburg-Landau effective Hamiltonian, it is…