Abstract
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.
Highlights
Fullerenes are nanostructures with a dense manifold of electronic excited states mostly composed of excitations from the HOMO or HOMO-1, to one or more often several virtual orbitals
Depending on the nature of the virtual orbital in which the electron has been promoted, the excited states are called (i) valence excited states if the virtual orbital is localized around the carbon atoms and contains numerous nodal surfaces, (ii) Rydberg states if the orbital is a diffuse hydrogenic orbital localized several tens of angstrom away from the fullerene cage or (iii) Super Atom Molecular Orbital (SAMO) states if the orbital has an hydrogenic character such as in Rydberg states but where the electronic density is localized inside or in the close vicinity of the fullerene cage
In endohedral fullerenes the degeneracy of the p and d SAMO is lifted and the SAMOs become optically active, which results in a higher ion yield for Ho3N@C80 compared to C60 when ionized by a 800nm 30fs pulse at intensities lower than 1014 W/cm2.12 In this article we show that the optical activity and binding energy of the SAMO states of the endohedral Li@C60+ fullerene strongly depends on the position of the lithium atom inside the C60 cage
Summary
Fullerenes are nanostructures with a dense manifold of electronic excited states mostly composed of excitations from the HOMO or HOMO-1, to one or more often several virtual orbitals. The high symmetry of the C60 fullerene can be broken by elongating the cage in one direction and doping the fullerene such as in the Ho3N@C80 fullerene.[12] In endohedral fullerenes the degeneracy of the p and d SAMO is lifted and the SAMOs become optically active, which results in a higher ion yield for Ho3N@C80 compared to C60 when ionized by a 800nm 30fs pulse at intensities lower than 1014 W/cm2.12 In this article we show that the optical activity and binding energy of the SAMO states of the endohedral Li@C60+ fullerene strongly depends on the position of the lithium atom inside the C60 cage.
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