DOI: 10.1063/1.4945400. Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study

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

10.1063/1.4945400

Crossref journal-article

AIP Publishing

AIP Advances (317)

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 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 &lt;2 nm. Our findings could be useful for experimentally tailoring metal-free carbon magnetism by simply fabricating triangular holes in graphene.

Bibliography

Khan, M. E., Zhang, P., Sun, Y.-Y., Zhang, S. B., & Kim, Y.-H. (2016). Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study. AIP Advances, 6(3).

Authors 5

Muhammad Ejaz Khan (first)
P. Zhang (additional)
Yi-Yang Sun (additional)
S. B. Zhang (additional)
Yong-Hyun Kim (additional)

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Dates

Type	When
Created	9 years, 4 months ago (March 30, 2016, 6:05 p.m.)
Deposited	2 months, 3 weeks ago (June 3, 2025, 2:21 p.m.)
Indexed	4 weeks ago (July 30, 2025, 7:06 a.m.)
Issued	9 years, 5 months ago (March 1, 2016)
Published	9 years, 5 months ago (March 1, 2016)
Published Online	9 years, 4 months ago (March 30, 2016)
Published Print	9 years, 5 months ago (March 1, 2016)

Funders 0

None

BibTeX

@article{Khan_2016, title={Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study}, volume={6}, ISSN={2158-3226}, url={http://dx.doi.org/10.1063/1.4945400}, DOI={10.1063/1.4945400}, number={3}, journal={AIP Advances}, publisher={AIP Publishing}, author={Khan, Muhammad Ejaz and Zhang, P. and Sun, Yi-Yang and Zhang, S. B. and Kim, Yong-Hyun}, year={2016}, month=mar }

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  "abstract": "<jats:p>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 &amp;lt;2 nm. Our findings could be useful for experimentally tailoring metal-free carbon magnetism by simply fabricating triangular holes in graphene.</jats:p>",
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