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

<table>(a) Optimized structure of the H2H3-ACY<sup>−</sup>-oxide system, with anchoring through the sulfonic group, calculated at DFT/B3LYP/3-21G(d) level. (b) Isodensity surfaces (0.03 e/bohr<sup>3</sup>) of the MO corresponding to the excited state of the sensitizer key molecular orbitals of the H2H3-ACY<sup>−</sup> dye adsorbed on the TiO<sub>2</sub> nanocluster calculated at DFT/B3LYP/DZVP level in water.</table>

International Journal of Photoenergy

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Figure 10

Figure 10: DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster 

Figure 10 | DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster 