Journal
SOLID STATE COMMUNICATIONS
Volume 141, Issue 3, Pages 168-171Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2006.09.055
Keywords
TiO2; nanotube; band gap
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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. (C) 2006 Elsevier Ltd. All rights reserved.
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