Comparative kinetic stability of classical and non-classical fullerenes C46

Abstract

Molecular dynamics is used to study the kinetic stability of a classical fullerene C46 and its non-classical analog with a square. The lifetimes of both clusters till the moments of their isomerization are directly calculated as functions of temperature. The activation energies Ea of isomerization processes are determined from the fits of the results obtained to the Arrhenius law. For the non-classical fullerene, the value of Ea=3.1±0.2 eV is found to be considerably below that for the classical one, Ea=4.5±0.3 eV. In view of rather low kinetic stability of non-classical C46, its experimental registration in a gas phase seems to be problematic.