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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)