A molecular analysis of carbon nanotori formation

I-Ling Chang, Jiu Wen Chou

研究成果: Article

6 引文 (Scopus)

摘要

This study uses molecular dynamics simulation to examine the geometric criteria and stability of forming a perfect carbon nanotorus without pentagon-heptagon defects or surface buckles. Various nanotube diameters and nanoring diameters of both armchair and zigzag nanotori were relaxed at room temperature, and the equilibrated atomic configurations were inspected. This study uses the coordinate parameter, which illustrates the atomic arrangement around each atom, as an indicator of buckles to avoid misjudgment caused by transient or thermal disturbance. For each nanotube diameter, there exists a critical nanoring diameter beyond which the perfect carbon nanotori can form. This study examines the binding potential energy and deformation energy of the relaxed nanotorus model, showing that the critical nanoring diameter cannot be easily predicted through critical energy consideration because buckling is a form of structural instability. Results show that the structural stability of a perfect nanoring primarily depends on the nanotube diameter and nanoring diameter, whereas its chirality has little effect, and one empirical relation is fitted to determine the critical nanoring diameters.

原文English
文章編號063523
期刊Journal of Applied Physics
112
發行號6
DOIs
出版狀態Published - 2012 九月 15

指紋

carbon
nanotubes
structural stability
buckling
chirality
disturbances
potential energy
molecular dynamics
energy
defects
room temperature
configurations
atoms
simulation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

引用此文

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A molecular analysis of carbon nanotori formation. / Chang, I-Ling; Chou, Jiu Wen.

於: Journal of Applied Physics, 卷 112, 編號 6, 063523, 15.09.2012.

研究成果: Article

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