Trapping of electrons near chemisorbed hydrogen on graphene

Abstract

Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to investigate the effect of different ingredients of the theory, e.g. exchange and correlation potentials, basis sets, etc. Hydrogen's electron affinity dominates the energetic balance in the charged systems and the extra electron is predominantly attracted to a region nearby the chemisorbed atom. The main consequences are: (i) the cancellation of the unpaired spin resulting in a singlet ground-state, and (ii) a stronger interaction between hydrogen and the graphene sheet.

11 pages, 8 figures, to be published in PRB

References in corpus (8)

• Electric Field Effect in Atomically Thin Carbon Films
• Half-Metallic Graphene Nanoribbons
• Control of graphene's properties by reversible hydrogenation
• Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Magnetism in graphene nano-islands
• Ab-initio calculation of the effect of stress on the chemical activity of graphene
• Magnetic molecules created by hydrogenation of Polycyclic Aromatic Hydrocarbons

Cited by in corpus (7)

• Modulation of the thermodynamic, kinetic and magnetic properties of the hydrogen monomer on graphene by charge doping
• Structure and stability of small H clusters on graphene
• Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
• Defect-induced magnetism and Yu-Shiba-Rusinov states in twisted bilayer graphene
• Selective Hydrogen Adsoprtion in Graphene Rotated Bilayers
• First-principles study of bandgap effects in graphene due to hydrogen adsorption
• Hydrogen dynamics on defective monolayer graphene