Shapes of Fe nanocrystals encapsulated at the graphite surface

Lii-Rosales, Ann; Han, Yong; Julien, Scott E.; Pierre-Louis, Olivier; Jing, Dapeng; Wan, Kai-Tak; Tringides, Michael C.; Evans, James W.; Thiel, Patricia A.

doi:10.1088/1367-2630/ab687a

Title: Shapes of Fe nanocrystals encapsulated at the graphite surface

Journal Article · 06 February 2020 · New Journal of Physics

DOI: https://doi.org/10.1088/1367-2630/ab687a · OSTI ID:1598068

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Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Univ. of Colorado, Boulder, CO (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Northeastern Univ., Boston, MA (United States)
Univ. de Lyon, Villeurbanne (France)
Iowa State Univ., Ames, IA (United States)

We describe and analyze in detail the shapes of Fe islands encapsulated under the top graphene layers in graphite. Shapes are interrogated using scanning tunneling microscopy. The main outputs of the shape analysis are the slope of the graphene membrane around the perimeter of the island, and the aspect ratio of the central metal cluster. Modeling primarily uses a continuum elasticity (CE) model. As input to the CE model, we use density functional theory to calculate the surface energy of Fe, and the adhesion energies between Fe and graphene or graphite. We use the shaft-loaded blister test (SLBT) model to provide independent stretching and bending strain energies in the graphene membrane. We also introduce a model for the elastic strain in which stretching and bending are treated simultaneously. Measured side slopes agree very well with the CE model, both qualitatively and quantitatively. The fit is optimal for a graphene membrane consisting of 2–3 graphene monolayers, in agreement with experiment. Analysis of contributions to total energy shows that the side slope depends only on the properties of graphene/graphite. This reflects delamination of the graphene membrane from the underlying graphite, caused by upward pressure from the growing metal cluster. This insight leads us to evaluate the delamination geometry in the context of two related, classic models that give analytic results for the slope of a delaminated membrane. One of these, the point-loaded circular blister test model, reasonably predicts the delamination geometry at the edge of an Fe island. The aspect ratio also agrees well with the CE model in the limit of large island size, but not for small islands. Previously, we had speculated that this discrepancy was due to lack of coupling between bending and stretching in the SLBT model, but the new modeling shows that this explanation is not viable.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); National Science Foundation (NSF); National Institute of Standards and Technology (NIST),

Grant/Contract Number:: ACI-1548562; AC02-05CH11231; AC02-07CH11358; 70NANB15H235

OSTI ID:: 1598068

Alternate ID(s):: OSTI ID: 1597828

Report Number(s):: IS-J-10094

Journal Information:: New Journal of Physics, Vol. 22, Issue 2; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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