Lattice deformation and electronic structure of the C₆₀⁺ cation

The effects caused by the ionization on the electronic structure and geometry on C₆₀ are studied by the modified Su-Schriffer-Heeger (SSH) model Hamiltonian. After the ionization of C₆₀, the bond structure of the singly charged C₆₀ cation is deformed from A symmetry of the neutral C₆₀ to D_5d, C₁, and C₂, which is dependent upon the change of the electron-phonon coupling strength. The electronic structure of the C₆₀⁺ cation ground state undergoes Jahn-Teller distortion in the weak electron-phonon coupling region, while self-localized states occur in the intermediate electron-phonon region, but delocalized electronic states appear again in the strong electron-phonon region. In the realistic strength of the electron-phonon coupling in C₆₀, the bond structure of C₆₀⁺ shows the layer structure of the bond distortion and a polaron-like state is formed.