2012/12/11 by P. L. de Andres, P. L. de Andrés, F. Guinea +1
Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Graphene research and applications #Thermal properties of materials #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.86.245409
published as Phys. Rev. B 86, 245409 (2012)
openalex publication_date 2012/12/11 · arxiv created 2013/01/21 · arxiv updated 2013/01/22 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/04
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single- and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under stress can be related to the anomalous thermal expansion via a simple model based in classical elasticity theory [P. L. de Andres, F. Guinea, and M. I. Katsnelson, Phys. Rev. B 86, 144103 (2012)]. Under compression, flexural modes are responsible for a long-wavelength rippling with a large amplitude and a marked anharmonic behavior. This is compared with corrugations created by thermal fluctuations and the adsorption of a light impurity (hydrogen). Typical values for the later are in the sub-Angstrom regime, while maximum corrugations associated to bending modes quickly increase up to a few Angstroms under a compressive stress, due to the intrinsic instability of flexural modes.