Properties of discrete breathers in graphane from<i>ab initio</i>simulations
Properties of discrete breathers in graphane from<i>ab initio</i>simulations
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 …