412165.fig.001a
(a)
412165.fig.001b
(b)
412165.fig.001c
(c)
412165.fig.001d
(d)
Figure 1: The perspective views of DFT-optimized atomic structures for (a) the clean anatase (ADM) ad-molecule model of unreconstructed (001) surface, (b) the dissociated state of water (0.5 monolayer) on (001), (c) the relaxed geometries of molecular state of adsorbed water (1.0 monolayer of hydroxylated anatase) on (001), and (d) the mixed state of water on (001) with a half-dissociated coverage of adsorbed monolayer water molecules (courtesy by Vittadini cf. [15]).