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

ABSTRACT: 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.

SUBMITTER: McHugh JG 

PROVIDER: S-EPMC9679709 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature