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Trigraphene and its Derivates: A Novel Carbon Allotrope
Author(s) -
Kang Baotao,
Yuan Yuan,
Wu Si,
Ai Hongqi,
Kang Sunwoo,
Lee Jin Yong
Publication year - 2018
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11588
Subject(s) - graphyne , carbon fibers , metastability , graphene , materials science , density functional theory , semiconductor , band gap , carbon atom , atom (system on chip) , chemical physics , nanotechnology , computational chemistry , chemistry , optoelectronics , composite material , organic chemistry , computer science , alkyl , composite number , embedded system
A new family of all‐carbon structures is proposed via substituting the sp 2 carbon atom in graphene and graphyne with carbon trigons. Owing to the existence of carbon trigons, these porous carbon allotropes are named as trigraphene and trigraphyne. The calculations of geometrical, vibrational, and energetic properties by density functional theory reveal that all these structures are metastable and dynamically stable. It is further disclosed from the electronic band structures that trigraphene and α‐trigraphyne are metal, while β‐trigraphyne and γ‐trigraphyne are semiconductor with indirect band gaps of 0.33 and 0.52 eV, respectively. Our results suggest a strategy to design new carbon materials with desired properties, and these all‐carbon materials would have many interesting applications once obtained.