Spectral Analysis of Low-Energy 22- and 23-atom Boron Clusters using DFT

Previous studies using density functional theory have shown that 22-atom boron clusters tend to prefer a three-dimensional double ring structure in its neutral, cationic, and anionic states while 23-atom boron clusters prefer planar structures. These results agreed with a pattern from smaller boron clusters where clusters with an odd number of atoms tend to form planar structures while clusters with an even number of atoms tend to form the double ring structures. Here we present the density of states, infrared, Raman, and vibrational spectra for B22 and B23 clusters.