Theoretical studies on the electronic structures and photoelectron spectra of tri-rhenium oxide clusters: Re3On- and Re3On (n = 1-6)

- DFT and CCSD calculations are carried out to verify the ground states for Re3On.
- Generalized Koopmans' theorem is applied to simulate the photoelectron spectra.
- MO analyses are employed to study the structural evolution of Re3On clusters.