Pseudo-Jahn-Teller origin of icosahedral instability in boron buckyball, B80

► Inner occupied orbitals interact more strongly than the frontier molecular orbitals. ► The main orbitals involved in the mechanism are 5hg, 9hg, 6gu, 8t2u and 8gg. ► Symmetry distortion increases bonding on B4 units.