Structure, Ionization and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHq+ m (n = 1 - 5, m = 1 - 4, Q = 0 - 3)

The CnHq+m family was studied at the DFT-B3LYP//CCSD(T) level of theory. Dissosiation energies, ionization potentials, geometries and frequencies were obtained. Different trends for these properteis have been observed and analyzed. The fragmentation behaviour has been studied within a combinatorial point of vie