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Title: Shapes of Fe nanocrystals encapsulated at the graphite surface

Abstract

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 leadsmore » 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.« less

Authors:
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Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Sponsoring Org.:
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),
OSTI Identifier:
1598068
Alternate Identifier(s):
OSTI ID: 1597828
Report Number(s):
IS-J-10094
Journal ID: ISSN 1367-2630
Grant/Contract Number:  
ACI-1548562; AC02-05CH11231; AC02-07CH11358; 70NANB15H235
Resource Type:
Published Article
Journal Name:
New Journal of Physics
Additional Journal Information:
Journal Name: New Journal of Physics Journal Volume: 22 Journal Issue: 2; Journal ID: ISSN 1367-2630
Publisher:
IOP Publishing
Country of Publication:
United Kingdom
Language:
English
Subject:
36 MATERIALS SCIENCE; layered materials; metal nanoparticles; 2D materials; delamination; graphite intercalation; graphene; surface membrane

Citation Formats

Lii-Rosales, Ann, Han, Yong, Julien, Scott E., Pierre-Louis, Olivier, Jing, Dapeng, Wan, Kai-Tak, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Shapes of Fe nanocrystals encapsulated at the graphite surface. United Kingdom: N. p., 2020. Web. https://doi.org/10.1088/1367-2630/ab687a.
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. Shapes of Fe nanocrystals encapsulated at the graphite surface. United Kingdom. https://doi.org/10.1088/1367-2630/ab687a
Lii-Rosales, Ann, Han, Yong, Julien, Scott E., Pierre-Louis, Olivier, Jing, Dapeng, Wan, Kai-Tak, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Thu . "Shapes of Fe nanocrystals encapsulated at the graphite surface". United Kingdom. https://doi.org/10.1088/1367-2630/ab687a.
@article{osti_1598068,
title = {Shapes of Fe nanocrystals encapsulated at the graphite surface},
author = {Lii-Rosales, Ann and Han, Yong and Julien, Scott E. and Pierre-Louis, Olivier and Jing, Dapeng and Wan, Kai-Tak and Tringides, Michael C. and Evans, James W. and Thiel, Patricia A.},
abstractNote = {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.},
doi = {10.1088/1367-2630/ab687a},
journal = {New Journal of Physics},
number = 2,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
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https://doi.org/10.1088/1367-2630/ab687a

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