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

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 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. [ABSTRACT FROM AUTHOR]