Nanoscale Research Letters · 2012 · 33 citations · 29 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsPhysical ChemistryQuantum MechanicsCarbon NanomaterialsDensity Functional TheoryGraphene NanomaterialsHydrogen AtomMolecular DynamicsMolecular SimulationClassical Molecular DynamicsGrapheneGraphene MaterialsQuantum Molecular Dynamics
Irradiation dynamics of a single graphene sheet bombarded by hydrogen atoms is studied in the incident energy range of 0.1 to 200 eV. Results for reflection, transmission, and adsorption probabilities, as well as effects of a single adsorbed atom to the electronic properties of graphene, are obtained by the quantum-classical Monte Carlo molecular dynamics within a self-consistent-charge-density functional tight binding formalism We compare these results with those, distinctly different, obtained by the classical molecular dynamics.PACS: 61.80.Az, 61.48.Gh, 61.80.Jh, 34.50.Dy.
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