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
Descripción
Sumario: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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