Relative stability and local curvature analysis in carbon nanotori
Name
PhysRevB.91.165433.pdf
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3.04 MB
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Checksum (MD5)
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Author(s)
Chuang, Chern
Guan, Jie
Witalka, David
Zhu, Zhen
Jin, Bih-Yaw
Tomanek, David
Date Issued
April 2015
Journal
Physical Review B
Publisher
American Physical Society
Citation
Chuang, Chern, Jie Guan, David Witalka, Zhen Zhu, Bih-Yaw Jin, and David Tomanek. "Relative stability and local curvature analysis in carbon nanotori." Phys. Rev. B 91, 165433 (April 2015). © 2015 American Physical Society
Version
Final published version
Abstract
We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining ab initio density functional calculations with a continuum elasticity theory approach that requires only shape information. We find that the high strain energy in nanotori containing only hexagonal rings is significantly reduced in nanotori containing also other polygons. Our approach allows to determine local curvature and link it to local strain energy, which is correlated with local stability and chemical reactivity.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.91.165433
