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• W1966773003 abstract "• DFT and CCSD calculations are carried out to verify the ground states for Re 3 O n . • Generalized Koopmans’ theorem is applied to simulate the photoelectron spectra. • MO analyses are employed to study the structural evolution of Re 3 O n clusters. Density functional theory (DFT) calculations are performed to study the structural and electronic properties of tri-rhenium oxide clusters Re 3 O n - / 0 ( n = 1–6). Generalized Koopmans’ theorem is applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES). Theoretical calculations at the B3LYP level are carried out to search for the global minima for both the anions and the neutrals. For the anions, the first two O atoms prefer the same corner position of a Re 3 triangle. Whereas, Re 3 O 3 - possesses a C 2 v symmetry with one bridging and two terminal O atoms. The next three O atoms ( n = 4–6) are adding sequentially on the basis of Re 3 O 3 - motif, i.e., adding one terminal O atom for Re 3 O 4 - , one terminal and one bridging O atoms for Re 3 O 5 - , and one terminal and two bridging O atoms for Re 3 O 6 - , respectively. Their corresponding neutral species are similar to the anions in geometry except Re 3 O 4 and Re 3 O 5 . Molecular orbital analyses are employed to investigate the chemical bonding and structural evolution in these tri-rhenium oxide clusters." @default.
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• W1966773003 date "2014-01-01" @default.
• W1966773003 modified "2023-09-27" @default.
• W1966773003 title "Theoretical studies on the electronic structures and photoelectron spectra of tri-rhenium oxide clusters: Re3<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.gif overflow=scroll><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>O</mml:mtext></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow><mml:mrow><mml:mo>-</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> and Re3O (n= 1–6)" @default.
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• W1966773003 doi "https://doi.org/10.1016/j.saa.2013.09.059" @default.
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