Abstract
An original nonorthogonal tight-binding model is used to determine the structural and energetic characteristics of the family of polynitrocubanes C8H8−q(NO2)q, where q = 1−8. The mechanisms of isomerization are studied in detail and the minimum heights of the energy barriers to the decay of the metastable clusters are calculated. It is shown that nitro groups destabilize the cubic carbon skeleton. For octanitrocubane C8(NO2)8, the temperature dependence of the characteristic decay time at temperatures 500–1000 K is obtained, and activation energy and frequency factor of the Arrhenius equation are calculated.
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