Abstract:TD-DFT calculations were performed on neutral TinO2n, TinO2n-1, and TinO2n-2 clusters, where n ≤ 7. Our calculations show that the TinO2n clusters are closed shell systems containing empty d orbitals and that the partially filled d orbitals of the suboxide clusters have a profound effect on their structural, electronic, and topological properties. The low energy photoexcitations of TinO2n clusters are all O-2p to Ti-3d transitions, while the open-shell suboxide clusters are all characterized by d-d transitions… Show more
“…Excited state charge carrier delocalization values have been shown to align with changes in the excited state behavior of transition metal oxides. 31,39,63,64 Here, we quantify the spatial distribution of the charge carriers upon photoexcitation through the total delocalization index (TDI), or average of the electron/hole delocalization indexes. Smaller TDI values represent larger delocalization of the charge carriers.…”
The excited state lifetimes of neutral (Al)n clusters up to ∼1 nm in diameter in size, where n ≤ 43, are systematically measured with femtosecond time-resolved mass spectrometry.
“…Excited state charge carrier delocalization values have been shown to align with changes in the excited state behavior of transition metal oxides. 31,39,63,64 Here, we quantify the spatial distribution of the charge carriers upon photoexcitation through the total delocalization index (TDI), or average of the electron/hole delocalization indexes. Smaller TDI values represent larger delocalization of the charge carriers.…”
The excited state lifetimes of neutral (Al)n clusters up to ∼1 nm in diameter in size, where n ≤ 43, are systematically measured with femtosecond time-resolved mass spectrometry.
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