We investigate the vibrational stability and the electronic structure of the proposed icosahedral fullerene-like cage structure of B80 [Szwacki, Sadrzadeh, and Yakobson, Phys. Rev. Lett. {\bf 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 B80 indicates that the icosahedral structure is vibrationally unstable with 7 imaginary frequencies. The equilibrium structure has Th symmetry and a {\em smaller} gap of 0.96 eV between the highest occupied and lowest unoccupied molecular orbital energy levels compared to the icosahedral structure. The static dipole polarizability of B80 cage is 149 \AAA and the first ionization energy is 6.4 eV. The B80 cage has rather large electron affinity of 3 eV making it useful candidate as electron acceptor if it is synthesized. The infra-red and Raman spectra of the highly symmetric structure are characterized by a few absorption peaks.
@article{arxiv.0803.2752,
title = {The vibrational stability and electronic structure of B80 fullerene-like cage},
author = {Tunna Baruah and Mark R. Pederson and Rajendra R. Zope},
journal= {arXiv preprint arXiv:0803.2752},
year = {2009}
}