Micromechanical exfoliation of graphene on the atomistic scale

Physical Chemistry Chemical Physics : PCCP
Robert C SinclairPeter V Coveney

Abstract

Mechanical exfoliation techniques are widely used to create high quality graphene samples for analytical use. Increasingly, mechanical methods are used to create large quantities of graphene, yet there is surprisingly little molecular insight into the mechanisms involved. We study the exfoliation of graphene with sticky tape using molecular dynamics. This is made possible by using a recently developed molecular dynamics forcefield, GraFF, to represent graphene's dispersion interactions. For nano-sized flakes we observe two different mechanisms depending on the polymer-adhesive used. A peeling mechanism which mixes shearing and normal mode exfoliation promotes synthesis of graphene rather than many-layered graphite. Armed with this new chemical insight we discuss the experimental methods that could preferentially produce graphene by mechanical exfoliation. We also introduce a mathematical model describing the repeated exfoliation of graphite.

References

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May 18, 2011·Nano Letters·Alexander S MayorovA K Geim
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May 12, 2016·Physical Chemistry Chemical Physics : PCCP·Peter V Coveney, Shunzhou Wan
Feb 13, 2018·Advanced Materials·Robert C SinclairPeter V Coveney

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Citations

Sep 18, 2020·Analytical and Bioanalytical Chemistry·Mandana AmiriReyhaneh Sadat Saberi
Mar 30, 2021·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Shunzhou WanPeter V Coveney
Apr 22, 2021·Physical Chemistry Chemical Physics : PCCP·Mehmet BaskurtHasan Sahin
Jun 10, 2021·Advanced Science·Fuad Indra Alzakia, Swee Ching Tan
Aug 24, 2021·Advanced Materials·Yi WeiBin Xu
Dec 10, 2021·Nano Letters·Jongyun LeeHu-Jong Lee

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Software Mentioned

GraFF
NVT
LAMMPS

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