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

<table>Isodensity surfaces (0.03 e/bohr<sup>3</sup>) of the key molecular orbitals of the double deprotonated forms of the dye calculated at DFT/B3LYP/6-31+G(d) level in water.</table>

International Journal of Photoenergy

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Figure 3

Figure 3: DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster 

Figure 3 | DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster 