Static and Dynamic Studies of Excitation in a Fullerene–Anthracene Complex

We investigate the static and dynamic aspects of an anthracene-fullerene complex. Our detailed investigation includes (a) systematic scrutiny of the complex in its stable state through the examination of its chemical reactivity parameters and absorption spectra and (b) exploration of its dynamic behavior in excited states at a femtosecond time scale. To achieve this, we employ a combination of ab initio molecular dynamics (AIMD) and time-dependent density functional theory (TDDFT) to study not only the system's behavior in the excited state but also the temporal evolution of chemical reactivity parameters when it moves in a particular excited state. It shows greater reactivity in the excited state as compared to that in the ground state. Interestingly, our findings reveal that the complex can even switch between excited states during its movement in certain trajectories. Accordingly, we conduct an extensive examination of the interactions among coupling components, which coincides with the occurrence of trajectory surface hopping.