Journal
CHEMISTRYSELECT
Volume 1, Issue 13, Pages 3661-3666Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/slct.201600794
Keywords
Electronic and optical properties; TiO2 nanotube; Stability
Categories
Funding
- Natural Science Foundation of Shandong, China [ZR2014EMM013, ZR2014EMQ009]
- Fundamental Research Funds for the Central Universities [HIT.KITP.2014030]
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First principles calculations are carried out to study the interaction between TiO2 nanotubes. Two type tubes, the (9, 0) and (0, 6) tubes, with different separations and arrangements are studied in detail. Interactions between ions from neighboring nanotubes and contact angle between tubes could greatly affect the stability of nanotube arrays. The (0, 6) nanotubes tend to contact with each other owing to the attracting interactions between Ti and O ions from different tubes, while the (9, 0) nanotubes prefer to distribute separately due to the repulsion between oxygen ions in neighboring nanotubes. The atomic configurations in contact zone and the electronic structures are further studied to clarify the controlling mechanisms of the stability of TiO2 nanotube arrays. Regulation of arrangement of TiO2 nanotube arrays bring diverse electronic and optical properties.
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