Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study

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holes (ZTHs) in graphene based on the results of first-principles density functional theory calculations. We find that ZTHs with hydrogen-passivated edges in mixed sp2/sp3 configurations (z211) could be readily available at experimental thermodynamic conditions, but ZTHs with 100% sp2 hydrogen-passivation (z1) could be limitedly available at high temperature and ultra- high vacuum conditions. Graphene magnetization near the ZTHs strongly depends on the type and the size of the triangles. While metallic z1 ZTHs exhibit characteristic edge magnetism due to the same- sublattice engineering, semiconducting z211 ZTHs do show characteristic corner magnetism when the size is small < 2 nm. Our findings could be useful for experimentally tailoring metal-free carbon magnetism by simply fabricating triangular holes in graphene. (c) 2016 Author(s)
Publisher
AMER INST PHYSICS
Issue Date
2016-03
Language
English
Article Type
Article
Citation

AIP ADVANCES, v.6, no.3

ISSN
2158-3226
DOI
10.1063/1.4945400
URI
http://hdl.handle.net/10203/209042
Appears in Collection
NT-Journal Papers(저널논문)
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