Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

We examine the vibrational stability of three candidate structures for the B24N24 cage and report their infra-red (IR) and Raman spectra. The candidate structures considered are a round cage with octahedral Øsymmetry, a cage with S4 symmetry that satisfies the isolated square rule, and a cage of S8 symmetry, which combines the caps of the (4,4) nanotube, and contains two extra squares and octagons. The calculations are performed within density functional theory, at the all electron level, with large basis sets, and within the generalized gradient approximation. The vertical ionization potential (VIP) and static dipole polarizability are also reported. The S4 and S8 cages are energetically nearly degenerate and are favored over the Øcage which has six extra octagons and squares. The IR and Raman spectra of the three clusters show notable differences providing thereby a way to identify and possibly synthesize the cages.