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Relative stability and local curvature analysis in carbon nanotori

Author(s)
Chuang, Chern; Guan, Jie; Witalka, David; Zhu, Zhen; Jin, Bih-Yaw; Tomanek, David; ... Show more Show less
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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.
Date issued
2015-04
URI
http://hdl.handle.net/1721.1/96847
Department
Massachusetts Institute of Technology. Department of Chemistry
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
ISSN
1098-0121
1550-235X

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