12 October 2009 Density functional study of neutral and charged titanium dioxide clusters
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With density functional theory (DFT), the structural and electronic properties of both neutral and different negatively charged (TiO2)n clusters with n=1-5 have been investigated. The HOMO-LUMO (highest occupied molecular orbital- lowest unoccupied molecular orbital) energy gaps as a function of the charge have been presented. The calculated results suggest that the least change of energy gap between (TiO2)4 and (TiO2)4 2- happens, and the following is that of (TiO2)3 clusters. Distribution of extra electrons in (TiO2)n - and (TiO2)n 2- has also been performed. The calculated results indicate that in both these two kinds of negative clusters, the excess charge is localized around the titanium with the lowest coordinated number. These theoretical results may be helpful for understanding the influence of electron transport on the small (TiO2)n clusters better.
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Dongmei Li, Dongmei Li, Zhihua Xiong, Zhihua Xiong, Qixin Wan, Qixin Wan, Yan Lv, Yan Lv, Jianfei Peng, Jianfei Peng, } "Density functional study of neutral and charged titanium dioxide clusters", Proc. SPIE 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies, 751806 (12 October 2009); doi: 10.1117/12.845236; https://doi.org/10.1117/12.845236

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