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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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Mean change in El-h as a function of averaging time for three incident kinetic energies.
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Figure 8: Mean change in El-h as a function of averaging time for three incident kinetic energies.

Mentions: Previous studies [31,32] have found that a tuning of the graphene band structure can be achieved by partial or full hydrogenation of nanoribbons, achieving band gaps of 0.43 to approximately 4.0 eV. The results obtained here support this, showing a sensitivity of the graphene band gap to even a single stuck hydrogen atom. At the largest averaging time considered here, the average change in El-h is 171.5 meV for 0.1 eV incidence, 165.1 meV for 0.2 eV incidence, and 157.7 meV for 0.5 eV incidence (Figure 8). As discussed above, El-h is not equal to the band gap, though it is correlated with it. There is a nonlinear relationship between the change in El-h and z-position of hydrogen, which is the source of the difference between these results.


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 averaging time for three incident kinetic energies.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 8: Mean change in El-h as a function of averaging time for three incident kinetic energies.
Mentions: Previous studies [31,32] have found that a tuning of the graphene band structure can be achieved by partial or full hydrogenation of nanoribbons, achieving band gaps of 0.43 to approximately 4.0 eV. The results obtained here support this, showing a sensitivity of the graphene band gap to even a single stuck hydrogen atom. At the largest averaging time considered here, the average change in El-h is 171.5 meV for 0.1 eV incidence, 165.1 meV for 0.2 eV incidence, and 157.7 meV for 0.5 eV incidence (Figure 8). As discussed above, El-h is not equal to the band gap, though it is correlated with it. There is a nonlinear relationship between the change in El-h and z-position of hydrogen, which is the source of the difference between these results.

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