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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.
Authors:
 [1] ;  [1] ;  [2] ;  [2] ;  [1]
  1. KAIST, Daejeon (Republic of Korea)
  2. Rensselaer Polytechnic Institute, Troy, NY (United States)
Publication Date:
Grant/Contract Number:
SC0002623
Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 3; Journal ID: ISSN 2158-3226
Publisher:
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
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; graphene; carbon; magnetic moments; dangling bonds; Fermi levels
OSTI Identifier:
1255235

Khan, Muhammad Ejaz, Zhang, P., Sun, Yi -Yang, Zhang, S. B., and Kim, Yong -Hyun. Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study. United States: N. p., Web. doi:10.1063/1.4945400.
Khan, Muhammad Ejaz, Zhang, P., Sun, Yi -Yang, Zhang, S. B., & Kim, Yong -Hyun. Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study. United States. doi:10.1063/1.4945400.
Khan, Muhammad Ejaz, Zhang, P., Sun, Yi -Yang, Zhang, S. B., and Kim, Yong -Hyun. 2016. "Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study". United States. doi:10.1063/1.4945400. https://www.osti.gov/servlets/purl/1255235.
@article{osti_1255235,
title = {Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study},
author = {Khan, Muhammad Ejaz and Zhang, P. and Sun, Yi -Yang and Zhang, S. B. and Kim, Yong -Hyun},
abstractNote = {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 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.},
doi = {10.1063/1.4945400},
journal = {AIP Advances},
number = 3,
volume = 6,
place = {United States},
year = {2016},
month = {3}
}