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Detection of hydrogen using graphene.

Ehemann RC, Krstić PS, Dadras J, Kent PR, Jakowski J - Nanoscale Res Lett (2012)

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics and Astronomy, Middle Tennessee State University, Murfreesboro, TN, 37130, USA. rce2g@mtmail.mtsu.edu.

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.

No MeSH data available.


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Probabilities of reflection, transmission, and adsorption as a function of incident kinetic energy.
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Figure 3: Probabilities of reflection, transmission, and adsorption as a function of incident kinetic energy.

Mentions: 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. Figure 3 shows the probabilities of these processes as a function of incident H-atom energy. At 20 eV and above, transmission is the dominant process, as expected from the potentials in Figure 2. At the midrange energies of 1 to 10 eV, reflection is primarily observed, with a peak at 2 eV. At 1 eV, H still transfers enough kinetic energy to the target carbon atoms to allow its bonding in the wells of depth approximately 0.5 eV near the lattice points and bond centers. As the incident energy becomes comparable with the depth of this and smaller wells, adsorption becomes the dominant process as expected.


Detection of hydrogen using graphene.

Ehemann RC, Krstić PS, Dadras J, Kent PR, Jakowski J - Nanoscale Res Lett (2012)

Probabilities of reflection, transmission, and adsorption as a function of incident kinetic energy.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3369821&req=5

Figure 3: Probabilities of reflection, transmission, and adsorption as a function of incident kinetic energy.
Mentions: 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. Figure 3 shows the probabilities of these processes as a function of incident H-atom energy. At 20 eV and above, transmission is the dominant process, as expected from the potentials in Figure 2. At the midrange energies of 1 to 10 eV, reflection is primarily observed, with a peak at 2 eV. At 1 eV, H still transfers enough kinetic energy to the target carbon atoms to allow its bonding in the wells of depth approximately 0.5 eV near the lattice points and bond centers. As the incident energy becomes comparable with the depth of this and smaller wells, adsorption becomes the dominant process as expected.

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics and Astronomy, Middle Tennessee State University, Murfreesboro, TN, 37130, USA. rce2g@mtmail.mtsu.edu.

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.

No MeSH data available.


Related in: MedlinePlus