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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

Sputtering yields of C and CH as determined by AIREBO simulations.
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Figure 12: Sputtering yields of C and CH as determined by AIREBO simulations.

Mentions: Another result of the increased repulsiveness of AIREBO is the occurrence of physical carbon sputtering upon impact of hydrogen. Figure 12 shows the sputtering yield as a function of incident kinetic energy for AIREBO calculations. If Ed is a carbon atom displacement energy from the rapheme, then the kinetic energy of the impact atom in the head-on binary collision is The known energy for displacing one atom from a pristine rapheme is 22.2 eV, which yields (H) = 78.2 eV. Consistently, the sputtering yields in Figure 12 for all sputtered species are zero at 20 eV and start rising from 50 eV impact energy (where the sputtering yield is approximately 0.002). After a peak of 0.0325 at about 200 eV, they then decrease with higher incident energy. Chemical sputtering, i.e., production of CH, which is a second-order process (breaking of a carbon bond followed by capture of H by the carbon atom) here, is quite improbable, and its yield stays well below 0.005. We note again that no sputtering, physical or chemical, is measured in the SCC-DFTB simulations in the considered range of impact H energies (< 200 eV).


Detection of hydrogen using graphene.

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

Sputtering yields of C and CH as determined by AIREBO simulations.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 12: Sputtering yields of C and CH as determined by AIREBO simulations.
Mentions: Another result of the increased repulsiveness of AIREBO is the occurrence of physical carbon sputtering upon impact of hydrogen. Figure 12 shows the sputtering yield as a function of incident kinetic energy for AIREBO calculations. If Ed is a carbon atom displacement energy from the rapheme, then the kinetic energy of the impact atom in the head-on binary collision is The known energy for displacing one atom from a pristine rapheme is 22.2 eV, which yields (H) = 78.2 eV. Consistently, the sputtering yields in Figure 12 for all sputtered species are zero at 20 eV and start rising from 50 eV impact energy (where the sputtering yield is approximately 0.002). After a peak of 0.0325 at about 200 eV, they then decrease with higher incident energy. Chemical sputtering, i.e., production of CH, which is a second-order process (breaking of a carbon bond followed by capture of H by the carbon atom) here, is quite improbable, and its yield stays well below 0.005. We note again that no sputtering, physical or chemical, is measured in the SCC-DFTB simulations in the considered range of impact H energies (< 200 eV).

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