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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| Format: | Article |
| Language: | English |
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Elsevier
2022-12-01
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| Series: | Data in Brief |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340922009076 |
| _version_ | 1797985252834017280 |
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| author | James G. McHugh Pavlos Mouratidis Kenny Jolley |
| author_facet | James G. McHugh Pavlos Mouratidis Kenny Jolley |
| author_sort | James G. McHugh |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-04-11T07:14:24Z |
| format | Article |
| id | doaj.art-39827917918a4df9a448c9a107ee09b6 |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-04-11T07:14:24Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-39827917918a4df9a448c9a107ee09b62022-12-22T04:38:02ZengElsevierData in Brief2352-34092022-12-0145108702Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphiteJames G. McHugh0Pavlos Mouratidis1Kenny Jolley2Dept. of Physics and Astronomy, University of Manchester, Oxford Road, Manchester M13 9PL, United Kingdom; National Graphene Institute, University of Manchester, Booth St E, Manchester M13 9PL, United KingdomDept. of Chemistry, Loughborough University, Epinal Way, Loughborough LE11 3TU, United Kingdom; Corresponding author.Dept. of Chemistry, Loughborough University, Epinal Way, Loughborough LE11 3TU, United KingdomThe 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.http://www.sciencedirect.com/science/article/pii/S2352340922009076Density functional theoryGraphiteGrapheneBilayer grapheneIntercalationSurface diffusion |
| spellingShingle | James G. McHugh Pavlos Mouratidis Kenny Jolley Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite Data in Brief Density functional theory Graphite Graphene Bilayer graphene Intercalation Surface diffusion |
| 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 | Density functional theory Graphite Graphene Bilayer graphene Intercalation Surface diffusion |
| url | http://www.sciencedirect.com/science/article/pii/S2352340922009076 |
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