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

In this 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 sp 2/sp 3 configurations (z 211) could be readily available at experimental thermodynamic conditions, but ZTHs with 100% sp 2 hydrogen-passivation (z 1) 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 1 ZTHs exhibit characteristic edge magnetism due to the same-sublattice engineering, semiconducting z 211 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.
 [1] ;  [1] ;  [2] ;  [2] ;  [1]
  1. KAIST, Daejeon (Republic of Korea)
  2. Rensselaer Polytechnic Institute, Troy, NY (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 3; Journal ID: ISSN 2158-3226
American Institute of Physics (AIP)
Research Org:
Rensselaer Polytechnic Inst., Troy, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; graphene; carbon; magnetic moments; dangling bonds; Fermi levels
OSTI Identifier: