Ripples in isotropically compressed graphene
File(s)
Author(s)
Abualnaja, Faris
Hildebrand, Mariana
Harrison, Nicholas M
Type
Journal Article
Abstract
An isotropic compression of graphene is shown to induce a structural deformation on the basis of Density Functional Perturbation Theory. Static instabilities, indicated by imaginary frequency phonon modes, are induced in the high symmetry -K (zigzag) and -M (armchair) directions by an isotropic compressive strain of the graphene sheet. The wavelength of the unstable modes (ripples) is directly related to the magnitude of the strain and remarkably insensitive to the direction of propagation in the 2D lattice. These calculations further suggest that the formation energy of the ripple is isotropic for lower strains and becomes anisotropic for larger strains. This is a result of graphene’s elastic property, which is dependent on direction and strain. Within the quasi-harmonic approximation this is combined with the observation that molecular adsorption energies depend strongly on curvature to suggest a strategy for generating ordered overlayers in order to tune the functional properties of graphene.
Date Issued
2020-02-15
Date Acceptance
2019-11-18
Citation
Computational Materials Science, 2020, 173, pp.1-5
ISSN
0927-0256
Publisher
Elsevier BV
Start Page
1
End Page
5
Journal / Book Title
Computational Materials Science
Volume
173
Copyright Statement
© 2019 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://www.sciencedirect.com/science/article/pii/S0927025619307219?via%3Dihub
Grant Number
EP/P023118/1
Subjects
Science & Technology
Technology
Materials Science, Multidisciplinary
Materials Science
Density Functional Perturbation Theory
Graphene
Isotropic ripples
Elasticity
Molecular self-assembly
ELECTRONIC-PROPERTIES
CARBON NANOTUBES
ADSORPTION
CURVATURE
STRAIN
FUNCTIONALIZATION
CYCLOADDITION
REACTIVITY
Materials
0204 Condensed Matter Physics
0205 Optical Physics
0912 Materials Engineering
Publication Status
Published
Article Number
109422
Date Publish Online
2019-11-26