Ionization potentials, dissociation energies and statistical fragmentation of neutral and positively charged small carbon clusters

Abstract

Dissociation energies, ionization potentials and fragmentation dynamics of neutral, singly- and doubly charged small carbon clusters have been theoretically studied with a combination of the density functional theory, the coupled cluster method and the the statistical model microcanonical Metropolis Monte Carlo. The second ionization potential decreases with the cluster size and is larger than the first one, which also decreases with the size showing oscillations. Dissociation energies also oscillate with the cluster size, being those with an odd number of atoms more stable. C3 cluster has the largest dissociation energy. The combination of a statistical treatment for the cluster fragmentation with experimental results has allowed us to evaluate the energy distribution in collisions experiments.