Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII

Abstract

We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order potentials. From the flexural mode we determine the bending rigidity of graphene to be 0.69 eV at zero temperature. We discuss the large increase of this constant with temperature and argue that derivation of force constants from experimental values should take this feature into account. We examine also other graphitic systems, including multilayer graphene for which we show that the splitting of the flexural mode can provide a tool for characterization.

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Cited by in corpus (35)

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• Graphene as a Prototype Crystalline Membrane
• Thermomechanical properties of a single hexagonal boron nitride sheet
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• Charge Order in the Holstein Model on a Honeycomb Lattice
• Theory of rigid-plane phonon modes in layered crystals
• Thermal rippling behavior of graphane
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• Shear and breathing modes of layered materials
• Thermodynamics of quantum crystalline membranes
• Spectroscopic characterization of graphene films grown on Pt (111) surface by chemical vapor deposition of ethylene
• Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
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• The Electron-Phonon Coupling Constant for Single-Layer Graphene on Metal Substrates Determined from He Atom Scattering
• Thermodynamic properties of graphene bilayers
• Rigid-layer Raman-active modes in $N$-layer Transition Metal Dichalcogenides: interlayer force constants and hyperspectral Raman imaging
• Spectroscopic investigations of phonons in epitaxial graphene
• Thermal properties of graphene under tensile stress
• Low-frequency phonons of few-layer graphene within a tight-binding model
• Thermal ripples in bilayer graphene
• Raman Forbidden Layer-Breathing Modes in Layered Semiconductor Materials Activated by Phonon and Optical Cavity Effects
• Elastic properties and mechanical stability of bilayer graphene: Molecular dynamics simulations
• Path-integral simulation of graphene monolayers under tensile stress
• Nuclear quantum effects in graphene bilayers
• Controlled healing of graphene nanopores
• Quantum effects in structural and elastic properties of graphite: Path-integral simulations
• Thermal control of graphene morphology: a signature of its intrinsic surface tension
• Isotopic effects in structural properties of graphene
• Vibrational stability of graphene under combined shear and axial strains