First-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO₂ of Oxygen Vacancies

Table 4

The total energy and band gaps of rutile and eight kinds of neutral doped rutile TiO₂ and the bond distance between the two doped N–N and angle of N–Ti–N.

	Final free energy (eV)	Energy gap (eV)	Atomic distance of N–N (nm)	Angle of N–Ti–N
Ti16O29N2_1	−39003.2719	—	0.1369	39.934
Ti16O29N2_2	−39004.1026	0.014	0.1373	39.968
Ti16O29N2_3	−39003.568	—	0.1388	40.475
Ti16O29N2_4	−39003.7126	—	0.1372	39.914
Ti16O29N2_5	−39003.5715	0.008	0.1373	39.968
Ti16O29N2_6	−39003.7321	0.040	0.1371	40.104
Ti16O29N2_7	−39004.4015	—	0.1420	42.348
Ti16O29N2_8	−39004.1177	0.014	0.1367	38.307