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Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite

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posted on 22.11.2022, 14:38 authored by James G McHugh, Pavlos MouratidisPavlos Mouratidis, Kenny JolleyKenny Jolley

The data in this article are related to the research article “Stacking-Mediated Diffusion of Ruthenium Nanoclusters in Bilayer Graphene and Graphite” (J G McHugh, 2022). The data consists of Ru atom cluster intercalation calculations on graphene surfaces, within AA/AB bilayer graphene and graphite. We tabulate data for cluster sizes of 3, 4, 5 and 7 Ru atoms, which includes adsorption energies and diffusion energy barriers between all the highly symmetric sites in graphene/graphite. These data were obtained from density functional theory calculations. We provide tabulated data of relaxed structures that are useful for future classical interatomic potential fittings.

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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Modelling long timescale effects of irradiation damage of nuclear graphite

Engineering and Physical Sciences Research Council

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Proposal for a Tier 2 Centre - HPC Midlands Plus

Engineering and Physical Sciences Research Council

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History

School

  • Science

Department

  • Chemistry

Published in

Data in Brief

Volume

45

Publisher

Elsevier BV

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: https://creativecommons.org/licenses/by/4.0/

Acceptance date

21/10/2022

Publication date

2022-10-26

Copyright date

2022

ISSN

2352-3409

Language

en

Depositor

Dr Kenny Jolley. Deposit date: 18 November 2022

Article number

108702