Controllable synthesis of defect-free graphene is crucial for applications since the properties of graphene are highly sensitive to any deviations from the crystalline lattice. We focus here on the emerging use of liquid Cu catalysts, which have high potential for fast and efficient industrial-scale production of high-quality graphene. The interface between graphene and liquid Cu is studied using force field and ab initio molecular dynamics, revealing a complete or partial embedding of finite-sized flakes. By analyzing flakes of different sizes, we find that the size-dependence of the embedding can be rationalized based on the energy cost of embedding vs bending the graphene flake. The embedding itself is driven by the formation of covalent bonds between the under-coordinated edge C atoms and the liquid Cu surface, which is accompanied by a significant charge transfer. In contrast, the central flake atoms are located around or slightly above 3 Å from the liquid Cu surface and exhibit weak van der Waals–bonding and much lower charge transfer. The structural and electronic properties of the embedded state revealed in our work provide the atomic-scale information needed to develop effective models to explain the special growth observed in experiments where various interesting phenomena such as flake self-assembly and rotational alignment, high growth speeds, and low defect densities in the final graphene product have been observed.
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21 August 2020
Research Article|
August 17 2020
Interface between graphene and liquid Cu from molecular dynamics simulations
Juan Santiago Cingolani
;
Juan Santiago Cingolani
1
Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München
, Lichtenbergstr. 4, 85747 Garching, Germany
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Martin Deimel
;
Martin Deimel
1
Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München
, Lichtenbergstr. 4, 85747 Garching, Germany
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Simone Köcher
;
Simone Köcher
a)
1
Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München
, Lichtenbergstr. 4, 85747 Garching, Germany
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Christoph Scheurer
;
Christoph Scheurer
1
Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München
, Lichtenbergstr. 4, 85747 Garching, Germany
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Karsten Reuter
;
Karsten Reuter
1
Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München
, Lichtenbergstr. 4, 85747 Garching, Germany
2
Fritz-Haber-Institut der Max-Planck-Gesellschaft
, Faradayweg 4-6, 14195 Berlin, Germany
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Mie Andersen
Mie Andersen
b)
1
Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München
, Lichtenbergstr. 4, 85747 Garching, Germany
b)Author to whom correspondence should be addressed: mie.andersen@ch.tum.de
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a)
Current address: School of Physics/CRANN, Trinity College Dublin, 42A Pearse St., Dublin 2, Ireland.
b)Author to whom correspondence should be addressed: mie.andersen@ch.tum.de
J. Chem. Phys. 153, 074702 (2020)
Article history
Received:
June 28 2020
Accepted:
July 26 2020
Citation
Juan Santiago Cingolani, Martin Deimel, Simone Köcher, Christoph Scheurer, Karsten Reuter, Mie Andersen; Interface between graphene and liquid Cu from molecular dynamics simulations. J. Chem. Phys. 21 August 2020; 153 (7): 074702. https://doi.org/10.1063/5.0020126
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