Chemical functionalization of graphene with defects

Abstract

Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important for graphene-based nanoelectronics. Using hydrogen as an example, we have simulated a chemistry of imperfect graphene for a broad class of defects (Stone-Wales defects, bivacancy, nitrogen substitution impurity, and zigzag edges) by density functional calculations. We have studied also an effect of finite width of graphene nanoribbons on their chemical properties. It is shown that magnetism at graphene edges is fragile with respect to oxidation and, therefore, a chemical protection of the graphene edges may be required for application of graphene in spintronics. At the same time, hydrogenation of the Stone-Wales defects may be a perspective way to create magnetic carbon.

15 pages, 10 figures, discussion about magnetism and several references added

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Cited by in corpus (52)

• Probing the Nature of Defects in Graphene by Raman Spectroscopy
• Properties of Graphene: A Theoretical Perspective
• Graphene Nucleation on Transition Metal Surface: Structure Transformation and Role of the Metal Step Edge
• Selective metal deposition at graphene line defects by atomic layer deposition
• Charge Transport in Polycrystalline Graphene: Challenges and Opportunities
• Stable Half-Metallic Monolayers of FeCl${}_2$
• Direct Experimental Evidence of Metal-Mediated Etching of Suspended Graphene
• Hydrogenated Graphene Nanoribbons for Spintronics
• Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling
• Destruction of graphene by metal adatoms
• sp-Electron Magnetic Clusters with a Large Spin in Graphene
• Inducing and Optimizing Magnetism in Graphene Nanomesh
• Vibrational Tamm states at the edges of graphene nanoribbons
• Towards Air Stability of Ultra-Thin GaSe Devices: Avoiding Environmental and Laser-Induced Degradation by Encapsulation
• Non-invasive transmission electron microscopy of vacancy defects in graphene produced by ion irradiation
• Edge scattering of electrons in graphene
• Defect-Dependent Corrugation in Graphene
• Negative differential spin conductance in doped zigzag graphene nanoribbons
• Substitutional 4d and 5d Impurities in Graphene
• Epitaxial growth mechanisms of graphene and effects of substrates
• Dissociative Adsorption of Molecules on Graphene and Silicene
• Covalent functionalization of strained graphene
• Disorder-based graphene spintronics
• Adsorbate Transport on Graphene by Electromigration
• A first principles investigated optical spectra of oxizided graphene
• Carbon States in Carbon-Encapsulated Nickel Nanoparticles Studied by Means of X-Ray Absorption, Emission, and Photoelectron Spectroscopies
• Substantial reduction of Stone-Wales activation barrier in fullerene
• A real-space study of random extended defects in solids : application to disordered Stone-Wales defects in graphene
• Oxygen adsorption effect on magnetic properties of graphite
• Kinetics of Topological Stone-Wales Defect Formation in Single Walled Carbon
• Interaction of chlorine with Stone-Wales de- fects in graphene and carbon nanotubes, and thermodynamical prospects of chlorine-induced nanotube unzipping
• Impurity induced spin gap asymmetry in nanoscale graphene
• A Comprehensive Model of Nitrogen-Free Ordered Carbon Quantum Dots
• Quantum transport in chemically functionalized graphene at high magnetic field: Defect-Induced Critical States and Breakdown of Electron-Hole Symmetry
• First-principles modeling of the polycyclic aromatic hydrocarbons reduction
• A multiscale study of electronic structure and quantum transport in $C_{6n^2}{H}_{6n}$-based graphene quantum dots
• Electromigration of bivalent functional groups on graphene
• Undamped transverse electric mode in undoped two-dimensional tilted Dirac cone materials
• EUV induced defects on few-layer graphene
• Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
• Native defects in ultra-high vacuum grown graphene islands on Cu(111)
• Real-time evolution of the buckled Stone-Wales defect in graphene
• Operability timescale of defect-engineered graphene
• Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
• Repair of magnetism in oxidized graphene nanoribbons
• Substrate surface effects on electron-irradiated graphene
• 3D arrangement of epitaxial graphene conformally grown on porousified crystalline SiC
• First-Principle Study of Dislocation Slips in Impurity Doped Graphene
• Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales' defects: an ab-initio real space approach
• Surface Grafting of Graphene Flakes with Fluorescent Dyes: A Tailored Functionalization Approach
• Healing of a Topological Scar: Coordination Defects in a Honeycomb Lattice
• The Aharonov-Bohm effect for massless Dirac fermions and the spectral flow of Dirac type operators with classical boundary conditions