Abstract
Tight-binding molecular dynamics simulations were carried out to analyze the thermal stability of the tetrahedrane molecule inside the [60]fullerene cage over the temperature range T = 400 − 800 K. The temperature dependence of the endohedral complex lifetime to the moment of tetrahedrane decay was obtained from the numerical experiment. The height of the minimum energy barrier preventing the decomposition of the encapsulated tetrahedrane molecule was found to be similar for the isolated one. Possible channels and final products of its decomposition were also studied.
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