A density functional study of the aluminium dimer

The ground state of the aluminium dimer was investigated using the density functional method within the self-interaction correction to local spin density. The results confirm that the lowest states are triplets according to the most recent ab initio quantum chemistry calculations, even if the ordering of the symmetries is reversed. The lowest state is interpreted in terms of two spin-parallel one-electron banana bonds. Spin-coupled results are also presented in order to complete the scenario of different computational schemes. © 1992.