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Top and side views of atomic configurations of (a) the perfect and(b)–(h) TiO2 NTs with V O after optimization. Numbers 1–7 marked in (a) indicate different V O sites, corresponding to the original configurations before optimization (b)–(h). The arrow perpendicular to the tip of TiO2 NT denotes an external F.
The orbital energy levels relative to the LUMO calculated by GGA and B3LYP functional methods, respectively.
HOMO and LUMO orbital distributions and Spin-DOS for (a)perfect TiO2 NTs, (b) and (c) TiO2 NTs with V O2 and V O5. The insets in (b) and (c) shows the HOMO-1 of TiO2 NT with V O2 and the orbital levels near E F for system with V O5, respectively. The gold and blue shades correspond to the deep and shallow states introduced between the gap of VBM and CBM. The zero level at the top of the valence band and the vertical dashed line indicates E F. The slight occupation above E F is due to Gaussian smearing of the Spin-DOS over 0.05-eV width.
The IP and E F locations of perfect and defective TiO2 NTs under F = 0, 0.01, and 0.02 V/Å, respectively.
Side views of the HOMO and LOMO orbital distributions for TiO2 NT with V O2 under external fields with 0, 0.01, and 0.02 V/Å.
Calculated E f values for various types of V O’s and E g for perfect and defective TiO2 NTs. Models (a)–(h) are plotted in Figs. 1(a)–1(h) , respectively.
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