文献类型：期刊文献

英文题名：Discrete breathers in hydrogenated graphene

作者：Liu, Bo[1];Baimova, Julia A.[1];Dmitriev, Sergey V.[2];Wang, Xu[3];Zhu, Hongwei[4];Zhou, Kun[1]

机构：[1]Nanyang Technol Univ, Sch Mech & Aerosp Engn, Singapore 639798, Singapore;[2]Russian Acad Sci, Inst Met Superplast Problems, Ufa 450001, Russia;[3]E China Univ Sci & Technol, Sch Mech & Power Engn, Shanghai 200237, Peoples R China;[4]Tsinghua Univ, Sch Mat Sci & Engn, Beijing 100084, Peoples R China

年份：2013

卷号：46

期号：30

外文期刊名：JOURNAL OF PHYSICS D-APPLIED PHYSICS

收录：;EI(收录号：20133016523788);WOS:【SCI-EXPANDED(收录号:WOS:000321611600018)】；

基金：The authors acknowledge the Academic Research Fund Tier 1 from the Ministry of Education, Singapore (Grant No M401050000). SVD acknowledges financial support from the Russian Foundation for Basic Research (Grant No 11-08-97057-p-povolzhie-a). XW thanks the National Natural Science Foundation of China (Grant No 11272121). HWZ thanks the National Program on Key Basic Research Project (Grant No 2011CB013000) and the Beijing Natural Science Foundation (Grant No 2122027).

语种：英文

外文关键词：Hydrogenation - Phonons - Kinetic energy - Kinetics - Atoms - Molecular dynamics

摘要：Discrete breathers (DBs) in graphane (fully hydrogenated graphene) are investigated using molecular dynamics simulations. It is found that the DB can be excited by applying an out-of-plane displacement on a single hydrogen atom of graphane. The vibration frequency of the DB lies either within the gap of the phonon spectrum of graphane or beyond its upper spectrum bound. Both soft and hard types of anharmonicity of the DB, which have not been found in the same system, are observed in graphane. The study shows that the DB is robust and its lifetime is affected by various factors including its anharmonicity type, its amplitude and frequency, and the force on the hydrogen atom that forms it, whose competition results in a complex mechanism for the lifetime determination. The investigation of the maximum kinetic energy of DBs reveals that they may function to activate or accelerate dehydrogenation of hydrogenated graphene at high temperatures.