The vibrational stability and electronic structure of B80 fullerene-like cage

TL;DR

This study uses density functional theory to analyze the vibrational stability and electronic properties of a proposed B80 fullerene-like cage, revealing its vibrational instability and electronic characteristics relevant for potential applications.

Contribution

It provides the first detailed vibrational and electronic analysis of the B80 cage, showing its vibrational instability and electronic properties using all-electron DFT calculations.

Findings

B80 cage is vibrationally unstable with 7 imaginary frequencies

The stable structure has a smaller HOMO-LUMO gap of 0.96 eV

B80 has a high electron affinity of 3 eV

Abstract

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.