A graphene nanobubble consists of a graphene sheet, an atomically flat substrate, and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed volume, the graphene nanobubble has one stretchable wall, which is the graphene sheet, and its volume can be adjusted by changing the shape. In this study, we developed a model of a graphene nanobubble based on classical density functional theory and the elastic theory of membranes. The proposed model takes into account the inhomogeneity of the enclosed substance, the nonrigidity of the wall, and the alternating volume. As an example application, we utilize the developed model to investigate fluid argon inside graphene nanobubbles at room temperature. We observed a constant height-to-radius ratio over the whole range of radii considered, which is in agreement with the results from experiments and molecular dynamics simulations. The developed model provides a theoretical tool to study both the inner structure of the confined substance and the shape of the graphene nanobubble. The model can be easily extended to other types of nonrigid confinement.
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7 February 2020
Research Article|
February 03 2020
Model of graphene nanobubble: Combining classical density functional and elasticity theories
T. F. Aslyamov
;
T. F. Aslyamov
Center for Design, Manufacturing and Materials, Skolkovo Institute of Science and Technology
, Bolshoy Boulevard 30, bld. 1, Moscow 121205, Russia
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E. S. Iakovlev
;
E. S. Iakovlev
Center for Design, Manufacturing and Materials, Skolkovo Institute of Science and Technology
, Bolshoy Boulevard 30, bld. 1, Moscow 121205, Russia
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I. Sh. Akhatov
;
I. Sh. Akhatov
Center for Design, Manufacturing and Materials, Skolkovo Institute of Science and Technology
, Bolshoy Boulevard 30, bld. 1, Moscow 121205, Russia
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P. A. Zhilyaev
P. A. Zhilyaev
a)
Center for Design, Manufacturing and Materials, Skolkovo Institute of Science and Technology
, Bolshoy Boulevard 30, bld. 1, Moscow 121205, Russia
a)Author to whom correspondence should be addressed: p.zhilyaev@skoltech.ru
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a)Author to whom correspondence should be addressed: p.zhilyaev@skoltech.ru
J. Chem. Phys. 152, 054705 (2020)
Article history
Received:
November 15 2019
Accepted:
January 14 2020
Citation
T. F. Aslyamov, E. S. Iakovlev, I. Sh. Akhatov, P. A. Zhilyaev; Model of graphene nanobubble: Combining classical density functional and elasticity theories. J. Chem. Phys. 7 February 2020; 152 (5): 054705. https://doi.org/10.1063/1.5138687
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