arXiv · 1503.04429
Relative Stability and Local Curvature Analysis in Carbon Nanotori
Abstract
We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining {\em 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.
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Chern Chuang, Jie Guan, David Witalka, Zhen Zhu, Bih-Yaw Jin, David Tomanek. 2015-03-15. Relative Stability and Local Curvature Analysis in Carbon Nanotori. https://doi.org/10.1103/physrevb.91.165433
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