https://doi.org/10.1140/epjb/e2014-40661-0
Regular Article
The hydrogenation-dependent thermal expansion properties of hydrogenated graphene
1
Department of Physics, University of Science and Technology of
China, Hefei,
Anhui
230026, P.R.
China
2
Hefei National Laboratory for Physical Sciences at Microscale,
University of Science and Technology of China, Hefei, Anhui
230026, P.R.
China
a
e-mail: hyhe@ustc.edu.cn
Received: 9 July 2013
Received in final form: 6 December 2013
Published online: 19 February 2014
Thermal expansion properties of hydrogenated graphene are investigated by performing the first-principles calculations. We find that both fully hydrogenated graphene (graphane) and half hydrogenated graphene (graphone) exhibit negative thermal expansion properties at low temperatures. Their thermal expansion behaviors display the hydrogenation-dependent features: hydrogenated graphene with boat-like structures possess better negative thermal expansion properties than those with chair-like structures. In particular, the graphane with boat-like structure shows giant negative thermal expansion, with thermal expansion coefficient of about −4.1 × 10-5 K-1. Such different thermal behaviors are ascribed to different vibrational features, and the typical modes contributing to the negative thermal properties of the systems are addressed. Our results will be of importance for both fundamental understanding and the application of this family in nanodevices in the future.
Key words: Mesoscopic and Nanoscale Systems
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2014
