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

Table 3

The total energy and band gaps of rutile and six kinds of N-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
Ti16O32	−39780.209	1.887	0.2780 (O–O)	90.000 (O–Ti–O)
Ti16O30N2_1	−39444.4974	1.508	0.1373	39.968
Ti16O30N2_2	−39444.4952	1.501	0.1373	39.924
Ti16O30N2_3	−39444.4928	1.498	0.1372	39.975
Ti16O30N2_4	−39444.4949	1.502	0.1372	39.914
Ti16O30N2_5	−39442.4369	0.182	0.2602	84.036
Ti16O30N2_6	−39442.4177	0.208	0.2959	95.114