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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.


Related in: MedlinePlus

Positions of reflection, transmission, and adsorption events for the quantum-classical calculations. In a representative graphene hexagon, using SCC-DFTB. Adsorption (left) shows clustering of hydrogen atoms around the lattice carbons. Reflection (center) is most probable at the perimeter of the hexagon where interactions are strongest. Transmission (right) can occur at most points in the lattice for high energies but tends to occur at the hexagon center due to the low barrier.
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Figure 4: Positions of reflection, transmission, and adsorption events for the quantum-classical calculations. In a representative graphene hexagon, using SCC-DFTB. Adsorption (left) shows clustering of hydrogen atoms around the lattice carbons. Reflection (center) is most probable at the perimeter of the hexagon where interactions are strongest. Transmission (right) can occur at most points in the lattice for high energies but tends to occur at the hexagon center due to the low barrier.

Mentions: Reflection of the incident hydrogen can occur at all points in the graphene lattice. As can be seen in Figure 2, the threshold for transmission is approximately 2.5 eV at the hexagon center. These atoms are still of insufficient energy to penetrate the barrier at the C-C bond position, so those that do not impact near the center of the hexagon are reflected (see Figure 4).


Detection of hydrogen using graphene.

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

Positions of reflection, transmission, and adsorption events for the quantum-classical calculations. In a representative graphene hexagon, using SCC-DFTB. Adsorption (left) shows clustering of hydrogen atoms around the lattice carbons. Reflection (center) is most probable at the perimeter of the hexagon where interactions are strongest. Transmission (right) can occur at most points in the lattice for high energies but tends to occur at the hexagon center due to the low barrier.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 4: Positions of reflection, transmission, and adsorption events for the quantum-classical calculations. In a representative graphene hexagon, using SCC-DFTB. Adsorption (left) shows clustering of hydrogen atoms around the lattice carbons. Reflection (center) is most probable at the perimeter of the hexagon where interactions are strongest. Transmission (right) can occur at most points in the lattice for high energies but tends to occur at the hexagon center due to the low barrier.
Mentions: Reflection of the incident hydrogen can occur at all points in the graphene lattice. As can be seen in Figure 2, the threshold for transmission is approximately 2.5 eV at the hexagon center. These atoms are still of insufficient energy to penetrate the barrier at the C-C bond position, so those that do not impact near the center of the hexagon are reflected (see Figure 4).

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