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Ding, Feng
IBS - Center for Multidimensional Carbon Materials (CMCM)
Research Interests
  • Theoretical methods development for materials studies.
  • The formation mechanism of various carbon materials, from fullerene to carbon nanotube and graphene.
  • Kinetics and thermodynamics of materials growth and etching.
  • The structure, properties and fundamentals of nanomaterials.
  • The experimental synthesis of carbon nanotubes.

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Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

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Title
Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate
Author
Xu, ZiweiZhao, GuanghuiQiu, LuZhang, XiuyunQiao, GuanjunDing, Feng
Issue Date
2020-03
Publisher
NATURE PUBLISHING GROUP
Citation
NPJ COMPUTATIONAL MATERIALS, v.6, no.1, pp.14
Abstract
Copper foil is the most promising catalyst for the synthesis of large-area, high-quality monolayer graphene. Experimentally, it has been found that the Cu substrate is semi-molten at graphene growth temperatures. In this study, based on a self-developed C-Cu empirical potential and density functional theory (DFT) methods, we performed systematic molecular dynamics simulations to explore the stability of graphene nanostructures, i.e., carbon nanoclusters and graphene nanoribbons, on semi-molten Cu substrates. Many atomic details observed in the classical MD simulations agree well with those seen in DFT-MD simulations, confirming the high accuracy of the C-Cu potential. Depending on the size of the graphene island, two different sunken-modes are observed: (i) graphene island sinks into the first layer of the metal substrate and (ii) many metal atoms surround the graphene island. Further study reveals that the sinking graphene leads to the unidirectional alignment and seamless stitching of the graphene islands, which explains the growth of large single-crystal graphene on Cu foil. This study deepens our physical insights into the CVD growth of graphene on semi-molten Cu substrate with multiple experimental mysteries well explained and provides theoretic references for the controlled synthesis of large-area single-crystalline monolayer graphene.
URI
https://scholarworks.unist.ac.kr/handle/201301/31859
URL
https://www.nature.com/articles/s41524-020-0281-1
DOI
10.1038/s41524-020-0281-1
ISSN
2057-3960
Appears in Collections:
MSE_Journal Papers
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