Stability limit of highly charged C₆₀ cations produced with an intense long-wavelength laser pulse: Calculation of electronic structures by DFT and wavepacket simulation

We have theoretically investigated the stability of highly charged C₆₀^{z +} cations produced with an intense ultrashort laser pulse of λ ∼ 1800 nm. By calculating the energies relevant to the dissociation of C₆₀^{z +} such as the excess vibrational energy acquired upon sudden ionization, we find that C₆₀^{z +} up to z ∼ 12 can be produced as a stable or quasistable (μs-order lifetime) intact parent cation. We have also investigated the vibrational dynamics induced by a near-infrared pulse of λ ∼ 1800 nm. The results indicate that large-amplitude vibration with energy of >10 eV is induced in the delocalized h_g(1)-like mode of C₆₀^{z +}.