Ab-initio calculation of the effect of stress on the chemical activity of graphene

Abstract

Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically active and bind to adsorbed species more strongly. Upon stretch, single C bonds are activated in a geometry mixing $120^o$ and $90^o$; an intermediate state between $s{p}^2$ and $s{p}^3$ bonding. We use ab-initio density functional theory to study the adsorption of hydrogen on large clusters and 2D periodic models for graphene. The influence of the exchange-correlation functional on the adsorption energy is discussed.

References in corpus (7)

• Electric Field Effect in Atomically Thin Carbon Films
• Detection of Individual Gas Molecules Absorbed on Graphene
• Substrate-induced band gap opening in epitaxial graphene
• Room Temperature All Semiconducting sub-10nm Graphene Nanoribbon Field-Effect Transistors
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Strong covalent bonding between two graphene layers
• Effect of a single impurity on the local density of states in monolayer and bilayer graphene

Cited by in corpus (18)

• Gauge fields in graphene
• Atmospheric Oxygen Binding and Hole Doping in Deformed Graphene on a SiO2 Substrate
• Generating quantizing pseudomagnetic fields by bending graphene ribbons
• Electrically Controlled Adsorption of Oxygen in Bilayer Graphene Devices
• Hole doped Dirac states in silicene by biaxial tensile strain
• Tuning Optical Conductivity of Large-Scale CVD Graphene by Strain Engineering
• Hydrogen on graphene under stress: Molecular dissociation and gap opening
• Vibrational properties and diffusion of hydrogen on graphene
• Diffusion of hydrogen in graphite: A molecular dynamics simulation
• Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
• Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
• Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation
• Trapping of electrons near chemisorbed hydrogen on graphene
• Molecular hydrogen in graphite: A path-integral simulation
• Photochemical reaction on graphene surfaces controlled by substrate-surface modification with polar self-assembled monolayers
• Hydrogen dynamics on defective monolayer graphene
• Charge carrier mobility degradation in graphene sheet under induced strain
• Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane