Density TiO2 surface

Figure 6 Density distribution of water moiecuies aiong the z direction (A) rutile (011) with three distinct peaks and (B) Ti02-B (001) with two distinct peaks. As indicated by the inset, the origin was set to be at the oxygen atoms of the TIO2 surface. The peaks indicate an increased iocai density of water. Figure taken from Huang et al (2014).

Fig. 8.20. (a) Densities of states of the surface clusters (Ti40,5) (solid line) and (Ti40i6)" (dashed line) calculated by the DV-Za method, (b) Densities of states of the clusters (Ti30,4) (solid line) and (TijO,) - (dashed line) representative of solid bulk TiOj calculated by the DV-Za method, (c) Ultraviolet photoelectron spectra for the ordered (dashed line) and bombarded (solid line) (110) surface of rutile (TIO2) (after Tsukada et al., 1983 reproduced with the publisher s permission). 

Figure 8.24 Calculated density of states for the O2C defective TiO2(110) surface (lower plot) and the same surface after hydroxylation (upper plot). Only the majority spin DOS is shown in each case. The metal orbitals responsible for the gap states are picked out in images (a)-(d). From ref [120].

Pan JM, Maschhoff BL, Diehold U, Madey TE (1992) Interaction of water, oxygen, and hydrogen with TiO2(110) surfaces having different defect densities. J Vac Sci Technol A 10 2470-2476... 

FIGURE 14.8 Comparison of the total and the partial density of states (DOS) of Pdj adsorbed on 2L (top panel) and 3L (bottom panel) slabs of TiO2(110) surface. Black, dashed green, dotted red, and dash-dotted blue lines correspond to total DOS, Ti 3d, O 2p, and Pd 4d states, respectively. Up and down arrows in diagram correspond to up- and down-spin channels, respectively. 

Cheng J, Sprik M (2010) Acidity of the aqueous rutile TiO2(110) surface from density functional theory based molecular dynamics. J Chem Theory Comput 6 880-889... 

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