Related papers: Double- and Single-Sided bis-Functionalization of …

Organic functionalization of graphene is successfully performed via 1,3-dipolar cycloaddition of azomethine ylide in the liquid phase. The comparison between 1-methyl-2-pyrrolidinone and N,N-dimethylformamide as dispersant solvents, and…

Spatially-resolved organic functionalization of monolayer graphene is successfully achieved by combining low-energy electron beam irradiation with 1,3-dipolar cycloaddition of azomethine ylide. Indeed, the modification of the graphene…

It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…

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…

Employing density-functional calculations we study single and double graphene layers on Si- and C-terminated 1x1-6H-SiC surfaces. We show that, in contrast to earlier assumptions, the first carbon layer is covalently bonded to the…

Using a powerful homogenization technique, one- and two-dimensional graphene metasurfaces are homogenized both at the fundamental frequency (FF) and second harmonic (SH). In both cases, there is excellent agreement between the predictions…

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…

Reproducible current hysteresis is observed in graphene with a back gate structure in a two-terminal configuration. By applying a back gate bias to tune the Fermi level, an opposite sequence of switching with the different charge carriers,…

Graphene is at the centre of an ever growing research effort due to its unique properties, interesting for both fundamental science and applications. A key requirement for applications is the development of industrial-scale, reliable,…

This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…

Graphene and few-layer graphene at high bias expose a wealth of phenomena due to the high temperatures reached. With in-situ transmission electron microscopy (TEM) we observe directly how the current modifies the structure, and vice versa.…

Monolayer graphene was deposited on a Si wafer substrate decorated with SiO2 nanoparticles (NPs) and then exposed to aryl radicals that were generated in situ from their diazonium precursors. Using micro-Raman mapping, the aryl radicals…

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…

Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…

The hexagonal structure of graphene gives rise to the property of gas impermeability, motivating its investigation for a new application: protection of semiconductor photocathodes in electron accelerators. These materials are extremely…

Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…

Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…

Using first-principles calculations, we explore the possibility of functionalized graphene as high performance two-dimensional spintronics device. Graphene functionalized with O on one side and H on the other side in the chair conformation…

A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…

Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that,…