Thermal stability of cubane C8H8

TL;DR

This study investigates the high thermal stability and decomposition mechanisms of cubane C8H8 through numerical simulations, revealing a high activation energy and common decomposition products such as benzene, acetylene, or isomers.

Contribution

It provides the first detailed numerical analysis of cubane's thermal decomposition mechanisms and quantifies its activation energy using tight-binding potential simulations.

Findings

Activation energy for decomposition is 1.8 - 2.0 eV.

Decomposition products include benzene, acetylene, or lower-energy isomers.

Cubane exhibits anomalously high thermal stability.

Abstract

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.