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Stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite

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posted on 2022-11-09, 08:12 authored by James G McHugh, Pavlos MouratidisPavlos Mouratidis, Kenny JolleyKenny Jolley

The diffusion, penetration and intercalation of metallic atomic dopants is an important question for various graphite applications in engineering and nanotechnology. We have performed systematic first-principles calculations of the behaviour of ruthenium nanoclusters on a graphene monolayer and intercalated into a bilayer. Our computational results show that at a sufficiently high density of single Ru atom interstitials, intercalated atoms can shear the surrounding lattice to an AA stacking configuration, an effect which weakens with increasing cluster size. Moreover, the interlayer stacking configuration, in turn, has a significant effect on cluster diffusion. We therefore find different trends in diffusivity as a function of cluster size and interlayer stacking. For monolayer graphene and an AA graphene bilayer, the formation of small clusters generally lowers diffusion barriers, while the opposite behaviour is found for the preferred AB stacking configuration. These results demonstrate that conditions of local impurity concentration and interlayer disregistry are able to regulate the diffusivity of metallic impurities in graphite.

Funding

Mechanisms of Retention and Transport of Fission Products in Virgin and Irradiated Nuclear Graphite

Engineering and Physical Sciences Research Council

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EDF Energy

Modelling long timescale effects of irradiation damage of nuclear graphite

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History

School

  • Science

Department

  • Chemistry

Published in

Applied Surface Science

Volume

607

Issue

2023

Publisher

Elsevier

Version

  • VoR (Version of Record)

Rights holder

© The Authors

Publisher statement

This is an Open Access Article. It is published by Elsevier under the Creative Commons Attribution 4.0 International Licence (CC BY). Full details of this licence are available at: http://creativecommons.org/licenses/by/4.0/

Acceptance date

2022-09-11

Publication date

2022-09-21

Copyright date

2022

ISSN

0169-4332

Language

  • en

Depositor

Dr Kenny Jolley. Deposit date: 28 September 2022

Article number

154912

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