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Proceedings Paper

Density functional study of neutral and charged titanium dioxide clusters
Author(s): Dongmei Li; Zhihua Xiong; Qixin Wan; Yan Lv; Jianfei Peng
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Paper Abstract

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.

Paper Details

Date Published: 13 October 2009
PDF: 6 pages
Proc. SPIE 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies, 751806 (13 October 2009); doi: 10.1117/12.845236
Show Author Affiliations
Dongmei Li, Jiangxi Science and Technology Normal Univ. (China)
Zhihua Xiong, Jiangxi Science and Technology Normal Univ. (China)
Qixin Wan, Jiangxi Science and Technology Normal Univ. (China)
Yan Lv, Nanchang Univ. (China)
Jianfei Peng, Jiangxi Science and Technology Normal Univ. (China)


Published in SPIE Proceedings Vol. 7518:
Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies
Michael Grätzel; Hiroshi Amano; Chin Hsin Chen; Changqing Chen; Peng Wang, Editor(s)

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