Related papers: The structure and magnetism of graphone
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…
We study theoretically the physical properties of a magnetic impurity in graphene. Within the Anderson model for a very strong Coulomb interaction on the impurity, we start from the Slave-Boson method and introduce a topological picture…
Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and…
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…
Although the corresponding carbon-metal interactions can be very different, a similar nonlinear growth behavior of graphene has been observed for different metal substrates. To understand this interesting experimental observation, a…
Graphene hosts a unique electron system in which electron-phonon scattering is extremely weak but electron-electron collisions are sufficiently frequent to provide local equilibrium above liquid nitrogen temperature. Under these conditions,…
Graphene serves as an ideal platform to investigate the microscopic structure and reaction kinetics at the graphitic electrode interfaces. However, graphene is susceptible to various extrinsic factors, e.g. substrate, causing much confusion…
As the thinnest atomic membrane, graphene presents an opportunity to combine geometry, elasticity and electronics at the limits of their validity. The availability of reliable atomistic potentials for graphene allows unprecedented precise…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
In this thesis, I propose a practical way to stabilize half passivated graphene (graphone). I show that the dipole moments induced by a hexagonal-boron nitride (h-BN) substrate on graphene stabilize the hydrogen atoms on one sublattice of…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
We study edge state magnetism in graphene nanostructures using a mean field theory of the Hubbard model. We investigate how the magnetism of the zigzag edges of graphene is affected by the presence of other types of terminating edges and…
Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of metastable patterns for which the next step of fluorination…
We show that a graphene sheet perforated with micro- or nano-size antidots have prominent absorption resonances in the microwave and terahertz regions. These resonances correspond to surface plasmons of a continuous sheet "perturbed" by a…
Only one atom thick and not inclined to lattice defects, graphene represents the ultimate crystalline membrane. However, its structure reveals unique features not found in other crystalline membranes, in particular the existence of ripples…
All-carbon heterostructures have been produced recently via focused ion beam patterning of single layer graphene. Amorphized graphene is similar to a graphene sheet in which some hexagons are replaced by a combination of pentagonal,…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the recent discovery of borophene draw immediate attention to the underexplored borophene nanoribbons (BNRs). We herein report a density…