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.
| Original language | English |
|---|---|
| Article number | 198 |
| Journal | Nanoscale Research Letters |
| Volume | 7 |
| DOIs | |
| State | Published - 2012 |
Funding
We acknowledge the support of the Offices of Fusion Energy Sciences (US DOE) (PSK) and the ORNL LDRD program (PSK and JD) as well as the ORISE SULI program (RCE). We acknowledge the support of the TG NSF program for the use of the NICS computer facilities (Kraken). JJ acknowledges the support by the SC/TN-EPSCoR grant. Research by PRCK was supported by the Scientific User Facilities Division, U.S. Department of Energy.
| Funders | Funder number |
|---|---|
| ORNL LDRD | |
| Scientific User Facilities Division | |
| National Science Foundation | |
| U.S. Department of Energy | |
| Fusion Energy Sciences |
Keywords
- DFTB
- Graphene
- HOMO-LUMO gap
- Hydrogen detection
- Molecular dynamics