DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster

<table>Lateral view of the optimized structures of the Ti<sub>24</sub>O<sub>50</sub>H<sub>4</sub> nanocluster modeling the anatase titania (101) surface. The geometry optimization was performed at DFT/B3LYP/3-21G(d) level.</table>

International Journal of Photoenergy

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Figure 4

Figure 4: DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster 

Figure 4 | DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster 