Vibrational stability and electronic structure of a B80 fullerene

We investigate the vibrational stability and the electronic structure of the proposed icosahedral fullerenelike cage structure of B(80) [N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007)], by an all electron density-functional theory using polarized Gaussian basis functions containing 41 basis functions per atom. The vibrational analysis of B(80) indicates that the icosahedral structure is vibrationally unstable with seven imaginary frequencies. The equilibrium structure has T(h) symmetry and a smaller gap of 0.96 eV between the highest occupied and the lowest unoccupied molecular orbital energy levels compared to the icosahedral structure. The static dipole polarizability of a B(80) cage is 149 angstrom(3), and the first ionization energy is 6.4 eV. The B(80) cage has rather large electron affinity of 3 eV making it a useful candidate as electron acceptor if it is synthesized. The infrared and Raman spectra of the highly symmetric structure are characterized by a few absorption peaks.