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

TL;DR

This paper introduces a new hybrid simulation algorithm combining molecular dynamics and Monte Carlo methods to study the low-temperature thermal decomposition of C20 fullerene, revealing significant differences in lifetime behaviors.

Contribution

A novel algorithm for simulating the thermal decomposition of atomic clusters at low temperatures, applicable when standard molecular dynamics are ineffective.

Findings

Calculated the lifetime of C20 fullerene across 1300-4000 K.

Determined the frequency factor and activation energy for decomposition.

Showed significant differences in lifetime temperature dependence between heat-isolated and thermalized fullerenes.

Abstract

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.