Optical activity of the super-atom molecular orbital (SAMO) states in Li@C60+ conformers

Super Atom Molecular Orbitals (SAMOs) are electronic excited states found in fullerenes in which an electron is excited to one or, more generally, several virtual orbitals with hydrogen like character. The photoexcitation mechanism of the SAMO states strongly depends on the symmetry of the fullerene. For instance the SAMOs of the spherical C60 fullerene are not optically active while breaking the symmetry by adding a dopant can make the SAMO states optically active. In this proceeding we investigate the optical activity of the SAMO states in several conformers of the Li@C60+ fullerene and we show that the position of the lithium atom inside the fullerene cage strongly affects the computed oscillator strengths and transition dipole moments of the SAMO states.