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Formation of Stone–Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene
Author(s) -
Dang JingShuang,
Wang WeiWei,
Zheng JiaJia,
Nagase Shigeru,
Zhao Xiang
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24871
Subject(s) - zigzag , metastability , enhanced data rates for gsm evolution , graphene , density functional theory , materials science , dimer , carbon fibers , chemical physics , crystallography , computational chemistry , chemistry , nanotechnology , geometry , composite material , mathematics , computer science , composite number , telecommunications , organic chemistry
Although the existence of Stone–Wales (5‐7) defect at graphene edge has been clarified experimentally, theoretical study on the formation mechanism is still imperfect. In particular, the regioselectivity of multistep reactions at edge (self‐reconstruction and growth with foreign carbon feedstock) is essential to understand the kinetic behavior of reactive boundaries but investigations are still lacking. Herein, by using finite‐sized models, multistep reconstructions and carbon dimer additions of a bared zigzag edge are introduced using density functional theory calculations. The zigzag to 5‐7 transformation is proved as a site‐selective process to generate alternating 5‐7 pairs sequentially and the first step with largest barrier is suggested as the rate‐determining step. Conversely, successive C 2 insertions on the active edge are calculated to elucidate the formation of 5‐7 edge during graphene growth. A metastable intermediate with a triple sequentially fused pentagon fragment is proved as the key structure for 5‐7 edge formation. © 2017 Wiley Periodicals, Inc.