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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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Local Carbon Concentration Determines the Graphene Edge Structure

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Title
Local Carbon Concentration Determines the Graphene Edge Structure
Author
Li, DaWang, YanchaoCui, TianMa, YanmingDing, Feng
Issue Date
2020-05
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.11, no.9, pp.3451 - 3457
Abstract
Although the structures and properties of various graphene edges have attracted enormous attention, the underlying mechanism that determines the appearance of various edges is still unknown. Here, a global search of graphene edge structures is performed by using the particle swarm optimization algorithm. In addition to locating the most stable edges of graphene, two databases of graphene armchair and zigzag edge structures are built. Graphene edge self-passivation plays an important role in the stability of the edges of graphene, and self-passivated edge structures that contain both octagons and triangles are found for the first time. The obvious "apical dominance" feature of armchair edges is found. The appearance of the experimentally observed ac(56), ac(677), and Klein edges can be explained by the local carbon concentration. Additionally, the graphene edge database is also significant for the study of the open end of nanotubes or fullerenes.
URI
https://scholarworks.unist.ac.kr/handle/201301/33027
URL
https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00525
DOI
10.1021/acs.jpclett.0c00525
ISSN
1948-7185
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