Modeling the intrusion of molecules into graphite: Origin and shape of the barriers

- We model the interaction of fusion-relevant molecules with graphite.
- Coronene serves as a cluster model for the graphite(0 0 0 1) surface.
- We calculate energy barriers upon permeation of a molecule through coronene.
- Energy barriers for (closed-shell) molecules are much higher than for atoms.
- Barrier heights can be diminished by temporary bonding.