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Density functional theory (DFT) calculations are carried out to investigate the electronic and structural properties of a series of bimetallic oxygen-rich clusters, MM′O7− (M, M′ = V, Nb, Ta). Generalized Koopmans’ theorem is applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES). Theoretical calculations at the B3LYP level yield dibridged structures...
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