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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

Mean change in El-h as a function of adsorbate hydrogen distance. Displayed are maximum, minimum, and average changes for typical large and small oscillation amplitudes resulting from 0.5 and 0.1 eV bombardments, respectively. Calculations are performed using an ideal graphene plane.
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Figure 9: Mean change in El-h as a function of adsorbate hydrogen distance. Displayed are maximum, minimum, and average changes for typical large and small oscillation amplitudes resulting from 0.5 and 0.1 eV bombardments, respectively. Calculations are performed using an ideal graphene plane.

Mentions: Figure 9 shows the change in the El-h quantity as a function of adsorbate distance for an ideal graphene plane. Since the hydrogen is directly above a lattice carbon, the minimum of the potential well is located at 1.2 Å. The average minima and maxima of low-energy (0.1 eV incidence) and high-energy (0.5 eV incidence) oscillations are 0.1 and 0.3 Å, respectively. The change in El-h decreases with increasing adsorbate distance, and the flattening observed below 1 Å causes the minimum position in oscillation to affect the gap less than the maximum position. Thus, larger oscillation amplitudes produce, on average, a smaller change in the El-h quantity. These averages are shown as thick dashed lines and have a difference of 30 meV, which is on the order of the 14 meV difference between average changes induced by 0.1 and 0.5 eV bombardments.


Detection of hydrogen using graphene.

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

Mean change in El-h as a function of adsorbate hydrogen distance. Displayed are maximum, minimum, and average changes for typical large and small oscillation amplitudes resulting from 0.5 and 0.1 eV bombardments, respectively. Calculations are performed using an ideal graphene plane.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 9: Mean change in El-h as a function of adsorbate hydrogen distance. Displayed are maximum, minimum, and average changes for typical large and small oscillation amplitudes resulting from 0.5 and 0.1 eV bombardments, respectively. Calculations are performed using an ideal graphene plane.
Mentions: Figure 9 shows the change in the El-h quantity as a function of adsorbate distance for an ideal graphene plane. Since the hydrogen is directly above a lattice carbon, the minimum of the potential well is located at 1.2 Å. The average minima and maxima of low-energy (0.1 eV incidence) and high-energy (0.5 eV incidence) oscillations are 0.1 and 0.3 Å, respectively. The change in El-h decreases with increasing adsorbate distance, and the flattening observed below 1 Å causes the minimum position in oscillation to affect the gap less than the maximum position. Thus, larger oscillation amplitudes produce, on average, a smaller change in the El-h quantity. These averages are shown as thick dashed lines and have a difference of 30 meV, which is on the order of the 14 meV difference between average changes induced by 0.1 and 0.5 eV bombardments.

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