  A density functional theory (DFT) study of the discrete breathers (DBs) in
graphane (fully hydrogenated graphene) was performed. To the best of our
knowledge, this is the first demonstration of the existence of DBs in a
crystalline body from the first-principle simulations. It is found that the DB
is a robust, highly localized vibrational mode with one hydrogen atom
oscillating with a large amplitude along the direction normal to the graphane
plane with all neighboring atoms having much smaller vibration amplitudes. DB
frequency decreases with increase in its amplitude, and it can take any value
within the phonon gap and can even enter the low-frequency phonon band. The
concept of DB is then used to propose an explanation to the recent experimental
results on the nontrivial kinetics of graphane dehydrogenation at elevated
temperatures.
