Dynamic Characteristics of the Low-Temperature Decomposition of the C20 Fullerene

A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The proposed algorithm is based on a combination of the molecular dynamics and Monte Carlo techniques. It is used to calculate the temperature dependence of the lifetime of the thermalized C20 fullerene until it decomposes at T = 1300-4000 K. The frequency factor and activation energy of the decomposition are determined. It is demonstrate that the temperature dependences of the lifetimes of the heat-isolated and thermalized fullerenes differ significantly.