# Properties of discrete breathers in graphane from ab initio simulations

Source: [Properties of discrete breathers in graphane from ab initio simulations](<https://www.sota2.com/research/paper/68fa31461e209131ce87d311>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T18:45:00.327Z

Authors: G.M. Chechin, S.V. Dmitriev, I.P. Lobzenko, D.S. Ryabov

Published: 2014-03-05T07:50:22.000Z

## 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.

## Recorded benchmark results

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1403.1028>)

[PDF](<https://arxiv.org/pdf/1403.1028.pdf>)