Evolution Mechanism of Metallic Dioxide MO₂ (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research

Table 6

Normalizing variance of bond length ∑()²/s, Mulliken population ∑()²/s, and Mulliken charge ∑()²/s of rutile TiO₂ bulk surface, nanorod, and microfacet models.

Models	(Å^2)	∑()^2	∑()^2/s	∑()^2	∑(Δ)^2/s	∑()^2	∑()^2/s
T(100)	81.3473	0.423012	0.0052	4.611500	0.056689	0.0252	0.00031
T(110)	76.6949	0.507518	0.006617	5.946150	0.07753	0.0582	0.000759
TNR	179.2087	1.646453	0.012502	6.671700	0.050661	0.1028	0.000574
TNR	230.1260	2.358380	0.010248	11.433600	0.049684	0.1240	0.000539
TNR	302.7520	2.796938	0.009238	20.220300	0.066788	0.1796	0.000593
T]	131.6929	0.899027	0.006827	7.728600	0.058687	0.0837	0.000636