Statistical dissociation of small carbon clusters: A phase space theory investigation

Abstract

Unimolecular fragmentation in small neutral carbon clusters containing 4 or 5 atoms is studied by means of molecular dynamics (MD) simulations and the phase space theory (PST) statistical approach using various rigid body approximations. The clusters are modelled using the Takai–Lee–Halicioglu–Tiller potential, which predicts linear shapes as the most stable structures. The comparison of the distributions of kinetic energy and angular momentum released after dissociation shows that treating the fragments as linear may not be appropriate at high excitation energies. The branching ratios corresponding to the emissions of C2 and C are also calculated.