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Reduction in the electronic band gap of titanium oxide nanotubes |
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| Authors: | Zejian Liu Lu-Chang Qin |
| Institution: | a W.M. Keck Laboratory for Atomic Imaging and Manipulation, Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Campus Box 3255, Chapel Hill, NC 27599-3255, USA b Curriculum in Applied and Materials Sciences, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599-3255, USA |
| Abstract: | The structural and electronic properties of individual titanium oxide nanotubes have been studied using both empirical and ab initio calculations. Two different types of titanium oxide nanotubes (A-nanotube and B-nanotube) have been constructed and energy-minimized by molecular mechanics calculations. We found that the A-nanotubes are energetically more favorable than the B-nanotubes. The electronic band structure of the titanium oxide nanotubes was also calculated with respect to the tubule diameter and the tubule type using the ab initio method. The band gap of the A-nanotube was reduced by up to 60% as the tubule diameter decreases from 1.2 nm to 0.5 nm. |
| Keywords: | 71 15 Nc 73 63 Fg 78 67 Ch |
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