Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene

Abstract

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 [Phys. Rev. B 86, 144103]. 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

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Cited by in corpus (13)

• Unusual ultralow frequency fluctuations in freestanding graphene
• Elastic constants of graphene: Comparison of empirical potentials and DFT calculations
• Quantum effects in graphene monolayers: Path-integral simulations
• Anharmonic effects in the optical and acoustic bending modes of graphene
• Thermal properties of graphene from path-integral simulations
• Oscillations of van Hove singularities spacing induced by sub-Angstrom fluctuations of interlayer spacing in graphene superlattices
• Thermal properties of graphene under tensile stress
• One-dimensional potential for image-potential states on graphene
• Path-integral simulation of graphene monolayers under tensile stress
• Defect topology and annihilation by cooperative cascading movement of atoms in highly neutron irradiated graphite
• Thermal control of graphene morphology: a signature of its intrinsic surface tension
• Isotopic effects in structural properties of graphene
• Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion