Abstract
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.
Highlights
The sp2 hybridized carbon allotrope, graphene, has recently shown particular promise in applications such as nanoscale electronics, hydrogen storage [1], and nanosensors
We study the perpendicular impact of hydrogen on a single graphene sheet over more than three decades of impact energies (0.1 to 200 eV) using methods of quantum-classical Monte Carlo molecular dynamics
Irradiation dynamics and effects on electronic structure Three outcomes of the bombardment are observed: reflection, transmission, and adsorption of the incident hydrogen atom; no sputtering of any type was observed in our quantum-classical approach
Summary
The sp hybridized carbon allotrope, graphene, has recently shown particular promise in applications such as nanoscale electronics, hydrogen storage [1], and nanosensors. The significance of studies of graphene bombarded by hydrogenic atoms in understanding the damages of the CFC carbon tiles in the divertor of a fusion reactor (ITER) to the plasma irradiation has been stressed recently [5,6]. These defects include lattice defects, with possible creation of vacancies, as well as chemical changes induced by the hydrogen sticking to the lattice [7,8]. These applications all motivate our study of energetic particle impact with graphene
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