. 2013 Jun 10;6(6):2372–2392. doi: 10.3390/ma6062372

Table 2.

Average Ti–O distance and its standard deviation, as well as the cluster length and width, in Å, of the DFT/BLYP/LANL2DZ optimized structures compared to the experimental value of the bulk TiO₂ [51].

Parameter	Ti₂₄O₅₀H₄	Ti₃₄O₇₀H₄	Ti₄₄O₉₀H₄	TiO₂ (bulk)
r(Ti–O)	1.909	1.908	1.916	1.950
σ_r_(Ti–O)	0.133	0.101	0.105	0.022
Length	12.76	12.54	12.50	12.04
Width	7.39	10.91	14.34	–
Width (bulk)	7.59	11.37	15.14	–