Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics

Abstract

We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonics. This statement (checked previously for the interactions between graphene and hexagonal boron nitride layers in different combinations) is verified in the present paper for the case of hydrofluorinated graphene (HFG) bilayer with hydrogen bonding between fluorine and hydrogen at the interlayer interface. The PES for HFG bilayer is obtained through density functional theory calculations with van der Waals corrections. An analytical expression based on the first Fourier harmonics describing the PES which corresponds to the symmetry of HFG layers is derived. It is found that the calculated PES can be described by the first Fourier harmonics with the accuracy of 3\% relative to the PES corrugation. The shear mode frequency, shear modulus and barrier for relative rotation of the layers to incommensurate states of HFG bilayer are estimated. Additionally it is shown that HFG bilayer is stable relative to the formation of HF molecules as a result of chemical reactions between the layers.

arXiv comment12 pages, 3 figures

References in corpus (47)

• Electric Field Effect in Atomically Thin Carbon Films
• Van der Waals heterostructures
• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• Control of graphene's properties by reversible hydrogenation
• A Higher-Accuracy van der Waals Density Functional
• Graphane: a two-dimensional hydrocarbon
• Fluorographene: Two Dimensional Counterpart of Teflon
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• The Shear Mode of Multi-Layer Graphene
• Strain Solitons and Topological Defects in Bilayer Graphene
• First-principles investigation of graphene fluoride and graphane
• Valley Chern Numbers and Boundary Modes in Gapped Bilayer Graphene
• Reversible Fluorination of Graphene: towards a Two-Dimensional Wide Bandgap Semiconductor
• Origin of band gaps in graphene on hexagonal boron nitride
• Adhesion and electronic structure of graphene on hexagonal boron nitride substrates
• Relaxation and Domain Formation in Incommensurate 2D Heterostructures
• Structures of Fluorinated Graphenes and Their Signatures
• Graphene to Graphane: A Theoretical Study
• Self-Retracting Motion of Graphite Microflakes
• Relaxation of moiré patterns for slightly misaligned identical lattices: graphene on graphite
• Moir{é} patterns as a probe of interplanar interactions: graphene on h-BN
• Structural and electronic transformation in low-angle twisted bilayer graphene
• Topological kink states at a tilt boundary in gated multi-layer graphene
• Commensurate-incommensurate phase transition in bilayer graphene
• Magnetization of Graphane by Dehydrogenation
• Electric Field Control of Soliton Motion and Stacking in Trilayer Graphene
• Fast diffusion of graphene flake on graphene layer
• Unraveling the 3D atomic structure of a suspended graphene/hBN van der Waals heterostructure
• Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride
• The third conformer of graphane: A first principles DFT based study
• Barriers to motion and rotation of graphene layers based on measurements of shear mode frequencies
• Stacking and band structure of van der Waals bonded graphane multilayers
• Structure, stability and electronic properties of tricycle type graphane
• Modeling of graphene-based NEMS
• Molecular dynamics simulation of the self-retracting motion of a graphene flake
• Diffusion and drift of graphene flake on graphite surface
• Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
• Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study
• Commensurate-incommensurate phase transition and a network of domain walls in bilayer graphene with a biaxially stretched layer
• Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on ab initio study of interlayer interaction
• Nanomechanical Properties and Phase Transitions in a Double-Walled (5,5)@(10,10) Carbon Nanotube: ab initio Calculations
• Structure and energetics of carbon, hexagonal boron nitride and carbon/hexagonal boron nitride single-layer and bilayer nanoscrolls
• Ab initio study of edge effect on relative motion of walls in carbon nanotubes
• Energetics and Structure of Domain Wall Networks in Minimally Twisted Bilayer Graphene under Strain
• Two phases with different domain wall networks and a reentrant phase transition in bilayer graphene under strain
• Graphene-based nanodynamometer
• Nanotube-based scanning rotational microscope

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• Restriction of macroscopic structural superlubricity due to structure relaxation by the example of twisted graphene bilayer
• A survey of interlayer interaction models for graphene and other 2D materials
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