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Detection of hydrogen using graphene

Robert C Ehemann1*, Predrag S Krstić23, Jonny Dadras3, Paul RC Kent4 and Jacek Jakowski5

Author Affiliations

1 Department of Physics and Astronomy, Middle Tennessee State University, Murfreesboro, TN, 37130, USA

2 Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA

3 Department of Physics and Astronomy, University of Tennessee, Knoxville, TN, 37996, USA

4 Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA

5 National Institute of Computational Sciences, University of Tennessee, Oak Ridge, TN, 37831, USA

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Nanoscale Research Letters 2012, 7:198  doi:10.1186/1556-276X-7-198

Published: 23 March 2012


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.

Graphene; DFTB; Hydrogen detection; HOMO-LUMO gap; Molecular dynamics