Imperial College London
Portrait Picture

Nicholas M Harrison

Faculty of Natural Sciences, Department of Chemistry

Chair of Computational Materials Science
 
 
 
//

Contact

 

+44 (0)20 7594 5884nicholas.harrison Website

 
 
//

Location

 

401LMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Abualnaja:2020:10.1016/j.commatsci.2019.109422,
author = {Abualnaja, F and Hildebrand, M and Harrison, NM},
doi = {10.1016/j.commatsci.2019.109422},
journal = {Computational Materials Science},
pages = {1--5},
title = {Ripples in isotropically compressed graphene},
url = {http://dx.doi.org/10.1016/j.commatsci.2019.109422},
volume = {173},
year = {2020}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Abualnaja,F
AU  - Hildebrand,M
AU  - Harrison,NM
DO  - 10.1016/j.commatsci.2019.109422
EP  - 5
PY  - 2020///
SN  - 0927-0256
SP  - 1
TI  - Ripples in isotropically compressed graphene
T2  - Computational Materials Science
UR  - http://dx.doi.org/10.1016/j.commatsci.2019.109422
UR  - https://www.sciencedirect.com/science/article/pii/S0927025619307219?via%3Dihub
UR  - http://hdl.handle.net/10044/1/75792
VL  - 173
ER  -
Download