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/content/aip/journal/adva/6/3/10.1063/1.4945400
2016-03-30
2016-09-27

Abstract

We discuss the thermodynamic stability and magnetic property of zigzag triangular 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 2/3 configurations (z) could be readily available at experimental thermodynamic conditions, but ZTHs with 100% 2 hydrogen-passivation (z) 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 z ZTHs exhibit characteristic edge magnetism due to the same-sublattice engineering, semiconducting z 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.

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