Structures, stabilities and electronic properties of C50 dimers

The dumbbell-shaped dimers constructed from C₅₀ cages are investigated using self-consistent field molecular orbital method based on density functional theory. Our study focuses on the structures, stabilities, electronic and vibrational properties of the C₅₀ dumbbell-shaped dimers. It is found that the stability of these C₅₀ dimers is related to bonding positions and linking patterns. For the dimers by [2 + 2] cycloaddition, a simple rule is proposed to predict the stabilities of these additive products of fullerenes according to the environment around the C–C bonds on the addition position. Moreover, higher thermodynamic stability is accompanied with larger HOMO–LUMO gaps for these dimers. The vibrational properties of the C₅₀ dimers are also discussed in this paper.