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

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....

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Detalles Bibliográficos
Autores principales: McHugh, James G., Mouratidis, Pavlos, Jolley, Kenny
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9679709/
https://www.ncbi.nlm.nih.gov/pubmed/36426045
http://dx.doi.org/10.1016/j.dib.2022.108702
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author McHugh, James G.
Mouratidis, Pavlos
Jolley, Kenny
author_facet McHugh, James G.
Mouratidis, Pavlos
Jolley, Kenny
author_sort McHugh, James G.
collection PubMed
description 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.
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spelling pubmed-96797092022-11-23 Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite McHugh, James G. Mouratidis, Pavlos Jolley, Kenny Data Brief Data Article 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. Elsevier 2022-10-26 /pmc/articles/PMC9679709/ /pubmed/36426045 http://dx.doi.org/10.1016/j.dib.2022.108702 Text en © 2022 The Authors. Published by Elsevier Inc. https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
McHugh, James G.
Mouratidis, Pavlos
Jolley, Kenny
Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
title Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
title_full Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
title_fullStr Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
title_full_unstemmed Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
title_short Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
title_sort dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9679709/
https://www.ncbi.nlm.nih.gov/pubmed/36426045
http://dx.doi.org/10.1016/j.dib.2022.108702
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