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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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Is the Carbon Nanotube-Catalyst Interface Clean during Growth?

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Title
Is the Carbon Nanotube-Catalyst Interface Clean during Growth?
Author
Qiu, LuDing, Feng
Issue Date
2022-10
Publisher
WILEY-V C H VERLAG GMBH
Citation
SMALL
Abstract
Revealing a "true" picture of the carbon nanotube (CNT) growth front at the catalyst surface is critical to understanding the mechanism of CNT growth. If the CNT-catalyst interface is clean or messy, which will greatly affect the mechanism of controlled CNT growth, has never been properly solved either experimentally or theoretically. Here, this issue by ab initial calculation-based kinetic analysis and classical molecular dynamic (MD) simulations is revisited. It is found that the appearance of carbon chains at the CNT-catalyst interfaces or the "messy" interfaces in MD simulations is a consequence of the very short simulation time, and a "clean" CNT-catalyst interface will emerge if the simulation time is close to that in real experiments. This study reveals that, during real CNT experimental growth, a "clean" CNT-catalyst interface with zigzag, armchair, and/or kink sites dominates the growth kinetics, and therefore, the controllable CNT growth by tuning the CNT-catalyst interface is feasible.
URI
https://scholarworks.unist.ac.kr/handle/201301/60019
DOI
10.1002/smll.202204437
ISSN
1613-6810
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