From trans-polyacetylene to zigzag-edged graphene nanoribbons

Journal Article · Wed Dec 31 23:00:00 EST 2008 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2009.10.061· OSTI ID:972319

Jiang, Deen ^[1]; Chen, Xing-qiu ^[2]; Luo, Weidong ^[1]; Shelton, William E ^[1]

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1. ORNL
2. Chinese Academy of Sciences

A zigzag-edged graphene nanoribbon (ZGNR) can be indexed by a width, N, which is the number of parallel trans-polyacetylene-like chains comprising the ribbon. Although ZGNRs with N = 4 or greater have been found to have an antiferromagnetic ground state and a ferromagnetic metastable state, how the ribbon makes the transition from N = 1 (namely, trans-polyacetylene - a one-dimensional, nonmagnetic semiconductor) to the wider ones is unclear. Using hybrid density functional theory, we show that N = 2 (polyacene) can be considered the narrowest ZGNR with an antiferromagnetic insulating ground state and a metastable, metallic ferromagnetic state.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 972319
• Journal Information: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: 1-3 Vol. 483; ISSN CHPLBC; ISSN 0009-2614
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
ANTIFERROMAGNETIC MATERIALS
DENSITY FUNCTIONAL METHOD
FERROMAGNETIC MATERIALS
GRAPHITE
GROUND STATES
METASTABLE STATES
NANOSTRUCTURES
ORGANIC POLYMERS
SYNTHESIS