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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(s)
Da Li; Yanchao Wang; Tian Cui; Yanming Ma; Feng Ding
Subject
Carbon, ; Two dimensional materials, ; Chemical structure, ; Energy, ; Chemical calculations
Publication Date
2020-05
Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.11, no.9, pp.3451 - 3457
Publisher
AMER CHEMICAL SOC
Abstract
© 2020 American Chemical Society. 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://pr.ibs.re.kr/handle/8788114/8622
DOI
10.1021/acs.jpclett.0c00525
ISSN
1948-7185
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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