Table 3.

Energetics required for the band-lineup diagram (Fig. 3). Units are all given in [eV].

Structure	Fermi Level	Vacuum Level	Work Function
Pristine (0,3) TiO2 NT	−4.275	1.698	5.973
1/center-inserted	−2.144	1.734	3.878
2/surface-attached	−2.892	1.711	4.603
3/substituted	−4.519	1.682	6.201
4/substituted-with-vac	−4.559	1.688	6.247