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Figure 4 | Nanoscale Research Letters

Figure 4

From: Thermal stability of idealized folded carbyne loops

Figure 4

Representative potential energy evolution for various temperatures ( T= 100, 300, and 575 K) for n= 126. Initial heating phase (10 ps) increases energy due to temperature until either the structure remains in a folded, stable equilibrium (100, 300 K) or unfolding is triggered (575 K). Unfolding at the critical temperature is characterized by a drop in energy due to the release of bending strain energy and global increase in curvature. Here, the critical unfolding energy barrier is approximately 217 kcal mol-1.

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