Abstract
Tight-binding molecular dynamics simulations are carried out to analyze the thermal stability of the C 4H 4 tetrahedrane molecule over the wide temperature range T = 400–1000 K. The temperature dependence of the C 4H 4 lifetime τ to the decay moment is obtained. The deviation of τ( T) from the Arrhenius law is discussed. The height of the minimum energy barrier preventing the tetrahedrane decomposition is found to be 0.46 eV. Possible channels and final products of the tetrahedrane decay are determined.
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