Electronic and structural properties of the cage-like molecules C20 to C36

Abstract

Results of ab-initio calculations at different degrees of accuracy, including coupled-cluster results, are presented for the ground-state structure and the ground-state energy of 16 fullerenes from C₂₀ to C₃₆. We consider a possible energy gain due to the Jahn–Teller effect and determine the structure for the corresponding symmetries. The binding energies and the relative stabilities of the molecules are calculated in the Hartree–Fock, density functional, second-order perturbation theory and coupled-cluster approaches. We investigate the stability of the fullerenes both as the number of carbon atom is increased and as different isomers with the same number of carbon atoms are considered.