Properties of discrete breathers in graphane from ab initio simulations

Abstract

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.

20.07.14 Submitted to PhysRevB

References in corpus (3)

• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• Intrinsic Localized Modes Observed in the High Temperature Vibrational Spectrum of NaI

Cited by in corpus (7)

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• Studying of nonlinear normal modes interactions in SF6 molecule with the aid of the density functional theory
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• Nuclear quantum effects in graphene bilayers
• Isotopic effects in structural properties of graphene