相关论文: In situ functionalization of graphene
We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…
We investigate the impact of an induced mass term $\Delta$ on the current density in graphene subjected to a space- and time-dependent periodic potential $U(x,t)$. By solving the Dirac equation and deriving both the quasi-energy spectrum…
We report on an alternative route based on nanomechanical folding induced by AFM tip to obtain weakly interacting multi-layer graphene (wi-MLG) from a chemical vapor deposition (CVD) grown single-layer graphene (SLG). The tip first cuts,…
We have studied the incommensurate moir\'e structure of epitaxial graphene grown on iridium(111) by dynamic low energy electron diffraction [LEED-I(V)] and non-contact atomic force microscopy (AFM) with a CO terminated tip. Our LEED-I(V)…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
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 statistical properties of the carrier density profile of graphene in the ground state in the presence particle-particle interaction and random charged impurity in zero gate voltage has been recently obtained by Najafi \textit{et al.}…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
We demonstrate a novel in situ polymerization technique to develop localized polymer coatings on the surface of dispersed pristine graphene sheets. Graphene sheets show great promise as strong, conductive fillers in polymer nanocomposites;…
Correct defect quantification in graphene samples is crucial both for fundamental and applied re-search. Raman spectroscopy represents the most widely used tool to identify defects in graphene. However, despite its extreme importance the…
Anchoring various functional groups to graphene is the most versatile approach for tailoring its functional properties. To date, one must use a special tunneling microscope for attaching a molecule at a specific position on the graphene…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
Plasmons produce large confinement and enhancement of light that enable applications as varied as cancer therapy and catalysis. Adding to these appealing properties, graphene has emerged as a robust, electrically tunable material exhibiting…
A density functional theory (DFT) study of the discrete breathers (DBs) in graphane (fully hydrogenated graphene) was performed. To the best of our knowledge, this is the first demonstration of the existence of DBs in a crystalline body…
We demonstrate the first successful functionalization of epitaxial three-dimensional graphene with metal nanoparticles. The functionalization is obtained by immersing the 3D graphene in a nanoparticle colloidal solution. This method is…
Population and distribution of defects is one of the primary parameters controlling materials functionality, are often non-ergodic and strongly dependent on synthesis history, and are rarely amenable to direct theoretical prediction. Here,…
We present exact analytical calculations of scanning tunneling currents in locally disordered graphene using a multimode description of the microscope tip. Analytical expressions for the local density of states (LDOS) are given for energies…