Structure and stability of B+13 clusters

The structures and energies of B+13, observed experimentally to be an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYP/6–31G* density functional theory. The most thermodynamically stable B+12 and B+13 clusters are confirmed to have planar or quasiplanar rather than globular structures. However, the computed dissociation energies of the 3-dimensional B+13 clusters are much closer to the experimental values than those of the planar or quasiplanar structures. Hence, planar and 3-dimensional B+13 may both exist.