Low-lying planar isomers of neutral and charged B₂₂clusters

Using the density functional theory, we investigate low-energy structures of B22 clusters. Our study shows that a 22-atom boron cluster prefers a three-dimensional double ring structure with a diameter of 0.58 nm for all of its charged states. This result combined with previous results of our calculations on B21, and by others on B19, B20 and B24 shows that boron clusters in the size range 19–24 show oscillation between planar and ring structures. Clusters with an odd number of atoms in this size regime tend to form planar structures, while clusters with an even number of atoms prefer three-dimensional ring structures. We have also studied several isomers of cationic and anionic B22 clusters.