Thermal stability of cubane C8H8

Details Thermal stability of cubane C8H8 Thermal stability of cubane C8H8

2009-03-10

arxiv.org/abs/0903.1806v1

Phys. Solid State 51 (2009) 645

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 figures

Scientific paper

10.1134/S1063783409030342

The reasons for the anomalously high thermal stability of cubane C8H8 and the mechanisms of its decomposition are studied by numerically simulating the dynamics of this metastable cluster at T = 1050 - 2000 K using a tight-binding potential. The decomposition activation energy is found from the temperature dependence of the cubane lifetime obtained from the numerical experiment; this energy is fairly high, Ea = 1.8 - 2.0 eV. The decomposition products are, as a rule, either C6H6 and C2H2 molecules or the isomer C8H8 with a lower energy.

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