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Vacancy diffusion and coalescence in graphene directed by defect strain fields

Trevethan, T, Latham, C, Heggie, MI, Briddon, PR and Rayson, MJ (2014) Vacancy diffusion and coalescence in graphene directed by defect strain fields Nanoscale, 6 (5). pp. 2978-2986.

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Abstract

The formation of extended defects in graphene from the coalescence of individual mobile vacancies can significantly alter its mechanical, electrical and chemical properties. We present the results of ab initio simulations which demonstrate that the strain created by multi-vacancy complexes in graphene determine their overall growth morphology when formed from the coalescence of individual mobile lattice vacancies. Using density functional theory, we map out the potential energy surface for the motion of mono-vacancies in the vicinity of multi-vacancy defects. The inhomogeneous bond strain created by the multi-vacancy complexes strongly biases the activation energy barriers for single vacancy motion over a wide area. Kinetic Monte Carlo simulations based on rates from ab initio derived activation energies are performed to investigate the dynamical evolution of single vacancies in these strain fields. The resultant coalescence processes reveal that the dominant morphology of multi-vacancy complexes will consist of vacancy lines running in the two primary crystallographic directions, and that more thermodynamically stable structures, such as holes, are kinetically inaccessible from mono-vacancy aggregation alone.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
AuthorsEmailORCID
Trevethan, TUNSPECIFIEDUNSPECIFIED
Latham, CUNSPECIFIEDUNSPECIFIED
Heggie, MIUNSPECIFIEDUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Rayson, MJUNSPECIFIEDUNSPECIFIED
Date : 21 January 2014
Identification Number : 10.1039/C3NR06222H
Uncontrolled Keywords : carbon, graphene, theory
Additional Information : This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Depositing User : Symplectic Elements
Date Deposited : 28 Nov 2014 13:39
Last Modified : 28 Nov 2014 13:39
URI: http://epubs.surrey.ac.uk/id/eprint/806756

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