Electron and ion dynamics in graphene and graphane fragments subjected to high-intensity laser pulses

Abstract

In the framework of real-time real-space time-dependent density functional theory complemented with Ehrenfest molecular dynamics we have studied the response of small graphene and graphane fragments to intense femtosecond laser pulses. In particular, we have investigated how the response changes with laser pulses of different frequency (near IR, visible, and UV). The results of our simulations show that graphene has a very high immediate (i.e., within laser-pulse duration) damage threshold. They also suggest that, similar to the case of other hydrogenated surfaces, it should be possible to selectively desorb hydrogens from graphane without destroying the underlying carbon structure provided that the laser pulse parameters are properly chosen.