2012/07/07 by S. Costamagna, M. Neek-Amal, J. Los +2 · 58 citations
Engineering · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Computer science #Fiber-reinforced polymer composites #Graphene research and applications #Materials science #Rippling #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.86.041408
published in Physical Review B 86(4) (American Physical Society) · 4 pages, 5 figures. To appear in Phys Rev B (Rapid Communications)
arxiv created 2012/07/07 · openalex publication_date 2012/07/23 · arxiv updated 2015/06/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations \ensuremath⟨h2\ensuremath⟩ and the height-height correlation function H(q) for different system sizes and temperatures, we show that hydrogenated graphene is an unrippled system in contrast to graphene. The height fluctuations are bounded, which is confirmed by a H(q) tending to a constant in the long wavelength limit instead of showing the characteristic scaling law q^4\ensuremath-\ensuremathη(\ensuremathη\ensuremath≃0.85) predicted by membrane theory. This unexpected behavior persists up to temperatures of at least 900 K and is a consequence of the fact that in graphane the thermal energy can be accommodated by in-plane bending modes, i.e., modes involving C-C-C bond angles in the buckled carbon layer, instead of leading to significant out-of-plane fluctuations that occur in graphene.