The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
First principles study of magnetism in nanographenes
Open accessAbstract
Magnetism in nanographenes [also known as polycyclic aromatic hydrocarbons (PAHs)] is studied with first principles density functional calculations. We find that an antiferromagnetic (AFM) phase appears as the PAH reaches a certain size. This AFM phase in PAHs has the same origin as the one in infinitely long zigzag-edged graphene nanoribbons, namely, from the localized electronic state at the zigzag edge. The smallest PAH still having an AFM ground state is identified. With increased length of the zigzag edge, PAHs approach an infinitely long ribbon in terms of (1) the energetic ordering and difference among the AFM, ferromagnetic, and nonmagnetic phases and (2) the average local magnetic moment at the zigzag edges. These PAHs serve as ideal targets for chemical synthesis of nanographenes that possess magnetic properties. Moreover, our calculations support the interpretation that experimentally observed magnetism in activated carbon fibers originates from the zigzag edges of the nanographenes.
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Cites
Two-dimensional gas of massless Dirac fermions in graphene
Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Katsnelson, M. I., Grigorieva, I. V., Dubonos, S. V., & Firsov, A. A. (2005) · Nature · doi:10.1038/nature04233 · Cited by 21,611
Self-citationA fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Chiral tunnelling and the Klein paradox in graphene
Katsnelson, M. I., Novoselov, K. S., & Geim, A. K. (2006) · Nature Physics · doi:10.1038/nphys384 · Cited by 3,896
Cited by
MoS2 Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties
Li, Y., Zhou, Z., Zhang, S., & Chen, Z. (2008) · Journal of the American Chemical Society · doi:10.1021/ja805545x · Cited by 986
Zethrenes, Extended p-Quinodimethanes, and Periacenes with a Singlet Biradical Ground State
Sun, Z., Zeng, Z., & Wu, J. (2014) · Accounts of Chemical Research · doi:10.1021/ar5001692 · Cited by 445
Chen, W., Li, Y., Yu, G., Li, C.-Z., Zhang, S. B., Zhou, Z., & Chen, Z. (2010) · Journal of the American Chemical Society · doi:10.1021/ja908475v · Cited by 288
Metadata
- Authors
- Jiang, D.-E., Sumpter, B. G., & Dai, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-09-27
- Volume
- 127
- Issue
- 12
- Pages
- 124703-124703
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2025170659
- Cited by
- 192
- References
- 3
- FWCI
- 11.26
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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