Theoretical study of the stability of small triply charged carbon clusters C n3+ ( n = 3–12)

Abstract

Using density functional theory, coupled cluster and multireference methods, dissociation energies and 3rd ionization potentials for, respectively, triply charged and neutral carbon clusters have been evaluated. The results show that the smaller C n 3+ clusters are metastable, i.e., they present a fragmentation channel with negative dissociation energy. The lowest dissociation channel always corresponds to evaporation of a singly charged carbon atom. Good agreement with available experimental data is found for most two-fragment channels. The third ionization potential of the corresponding neutral species decreases with cluster size.