Related papers: Covalent functionalization of strained graphene
Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no…
The electronic and optical properties of graphene can be precisely tuned by generating deterministic arrangements of strain features. In this paper, we report the formation of widespread and controlled buckling delamination of monolayer…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
Edge effects play an important role for many properties of graphene. While most works have focused on the effects from isolated free edges, we present a novel knotting phenomenon induced by the interactions between a pair of free edges in…
We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial…
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 calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
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…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
We evaluate the optical reflectivity for a uniaxially strained graphene single layer between a SiO2 substrate and air. A tight binding model for the band dispersion of graphene is employed. As a function of the strain modulus and direction,…
Graphene, due to its superior stretchability, exhibits rich structural deformation behaviors and its strain-engineering has proven useful in modifying its electronic and magnetic properties. Despite the strain-sensitivity of the Raman G and…
Graphene monolayers supported on oxide substrates have been demonstrated with superior charge mobility and thermal transport for potential device applications. Morphological corrugation can strongly influence the transport properties of the…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
Comprehensive first-principles calculations are performed on diverse arrangements of relevant chemical defects in fluorographene to provide accurate microscopic insights into the process of graphene fluorination. The minimum energy paths…