Lattice strain effects in graphane and partially-hydrogenated graphene sheets
- ORNL
- University of Science and Technology, Beijing, China
- University of Tennessee, Knoxville (UTK)
This paper presents a brief review of recent developments in the studies of fully hydrogenated graphene sheets, also known as graphane, and related initial results on partially hydrogenated structures. For the fully hydrogenated case, some important discrepancies, specifically whether or not the graphene sheet expands or contracts upon hydrogenation, exist between published first-principles calculations, and between calculations and experiment. The lattice change has important effects on partially hydrogenated structures. In addition, calculations of the interfacial energy must carefully account for the strain energy in neighboring regions: For sufficiently large regions between interfaces, defects at the interface which relieve the strain may be energetically preferable. Our preliminary first-principles calculations of ribbon structures, with interfaces between graphane and graphene regions, indicate that the interfaces do indeed have substantial misfit strains. Similarly, our tight-binding simulations show that at ambient temperatures, segments of graphene sheets may spontaneously combine with atomic hydrogen to form regions of graphane. Here, small amounts of chemisorbed hydrogen distort the graphene layer, due to the lattice misfit, and may induce the adsorption of more hydrogen atoms.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 972027
- Resource Relation:
- Conference: MRS Society Fall Meeting, Boston, MA, USA, 20091130, 20091130
- Country of Publication:
- United States
- Language:
- English
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