Permeation of low-Z atoms through carbon sheets: Density functional theory study on energy barriers and deformation effects
- Institute of Ion Physics and Applied Physics, University of Innsbruck, Technikerstraße 25, 6020 Innsbruck (Austria)
Energetic and geometric aspects of the permeation of the atoms hydrogen to neon neutral atoms through graphene sheets are investigated by investigating the associated energy barriers and sheet deformations. Density functional theory calculations on cluster models, where graphene is modeled by planar polycyclic aromatic hydrocarbons (PAHs), provide the energies and geometries. Particularities of our systems, such as convergence of both energy barriers and deformation curves with increasing size of the PAHs, are discussed. Three different interaction regimes, adiabatic, planar and vertical, are investigated by enforcing different geometrical constraints. The adiabatic energy barriers range from 5 eV for hydrogen to 20 eV for neon. We find that the permeation of oxygen and carbon into graphene is facilitated by temporary chemical bonding while for other, in principle reactive atoms, it is not. We discuss implications of our results for modeling chemical sputtering of graphite.
- OSTI ID:
- 22251172
- Journal Information:
- AIP Advances, Vol. 3, Issue 12; Other Information: (c) 2013 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
- Country of Publication:
- United States
- Language:
- English
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