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

Tayran, C.
Elliatioglu, S.
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.


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Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the group-IV adsorbates (C, Si, Ge, Sn, and Pb) on the GaAs(001)-(1 x 2) surface considered in two different models: (i) non-segregated Ga-IV-capped structure and (ii) segregated structure in which the group-IV atoms occupying the second layer while the As atom floats to the surface. The non-segregated structure is energetically more favorable than the se...
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Mete, E; Shaltaf, R; Ellialtıoğlu, Süleyman Şinasi (American Physical Society (APS), 2003-07-15)
First-principles density-functional calculations are performed within the local-density approximation to study the electronic properties of SrZrO3, an insulating 4d perovskite, in its high-temperature cubic phase, above 1400 K, as well as the generic 3d perovskite SrTiO3, which is also a d(o) insulator and cubic above 105 K, for comparison reasons. The energy bands, density of states, and charge-density distributions are obtained and a detailed comparison between their band structures is presented. The resu...
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.