Electronic and structural properties of armchair SWCNT/TiO2(110)-(1 x 2) system

Date

2011-03-01

Author

Tayran, C.
ÇAKMAK, MELEK
Elliatioglu, S.

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We have presented structural and electronic properties of single-walled carbon nanotubes (CNTs) with armchair chirality on the reconstructed rutile TiO2(110)-(1 x 2) surface by means of ab initio calculations using density functional theory. For the TiO2 surface reconstruction, we have adopted an added-row model which was experimentally proposed in parallel to STM patterns and theoretically agreed by first principle calculations. In this work, we have studied, as examples, two CNTs with different sizes, (3,3) and (6,6), and their adsorption on this surface. The CNTs are observed not to chemisorb on the reconstructed rutile surface with added-rows, however, when it is further reduced, i.e., on the added-row model with the two topmost bridging oxygens removed, we obtained significant binding for the tubes through Ti-C bonds. We have also determined the band structures and the charge densities to discuss the effects and contributions of nanotubes to the gap states.

Subject Keywords

Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics

URI

https://hdl.handle.net/11511/67299

Journal

SURFACE SCIENCE

DOI

https://doi.org/10.1016/j.susc.2010.12.024

Collections

Department of Physics, Article

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Citation Formats

C. Tayran, M. ÇAKMAK, and S. Elliatioglu, “Electronic and structural properties of armchair SWCNT/TiO2(110)-(1 x 2) system,” SURFACE SCIENCE, pp. 593–596, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/67299.