Density functional theory (DFT) calculations are employed to investigate the structural and electronic properties of MoS6- and MoS6 clusters. Generalized Koopmans' theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra (PES). Intriguingly, the terminal S2- , polysulfide S22- and S32- ligands simultaneously emerge in the lowest-energy structure of MoS6 . Molecular orbital analyses are performed to analyze the chemical bonding in MoS6-/0 clusters and elucidate their structural and electronic properties.
The electronic and structural properties of ReO5 and ReO5 clusters are investigated using density functional theory (DFT) calculations. The lowest energy structures for both the anionic and neutral clusters are determined, and the corresponding photoelectron spectrum is simulated. Our results show that ReO5 can be described as an unusual peroxo molecule, Re(O)3(η2-O2) , while ReO5 is found to be exhibiting the O2 o radical character. Molecular orbital analyses and spin density analyses are performed to elucidate the chemical bonding and the electronic and structural properties in these two rhenium oxide clusters.
