Physics – Condensed Matter – Materials Science
Scientific paper
2008-03-19
Physics
Condensed Matter
Materials Science
RevTex, 4 figures
Scientific paper
10.1103/PhysRevB.78.045408
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 B$_{80}$ indicates that the icosahedral structure is vibrationally unstable with 7 imaginary frequencies. The equilibrium structure has $T_h$ 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 B$_{80}$ cage is 149 \AAA and the first ionization energy is 6.4 eV. The B$_{80}$ 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.
Baruah Tunna
Pederson Mark R.
Zope Rajendra R.
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