Detection of hydrogen using graphene

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Date
2012-03-23
Authors
Ehemann, Robert C
Krstić, Predrag S
Dadras, Jonny
Kent, Paul RC
Jakowski, Jacek
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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.
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Keywords
Graphene, DFTB, Hydrogen detection, HOMO-LUMO gap, Molecular dynamics
Citation
Nanoscale Research Letters. 2012 Mar 23;7(1):198
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