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

Date

2011-03-01

Author

Tayran, C.
ÇAKMAK, MELEK
Elliatioglu, S.

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

243
views

0
downloads

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

Suggestions

OpenMETU
Core

Atomic and electronic structure of group-IV adsorbates on the GaAs(001)-(1 x 2) surface Usanmaz, D.; ÇAKMAK, MELEK; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2009-09-01) 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...
Atomic and electronic structure of rigid carbon atomic chains Usanmaz, D.; Srivastava, G. P. (Wiley, 2012-09-01) We have reported, from ab initio calculations, on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated armchair graphene nanoribbons (AGNR) and zig-zag graphene nanoribbons (ZGNR). Several lengths (N?=?29 atoms) and forms of the chains have been considered. All models are found to be metallic in nature, with chemical bonding more like $\cdots {\rm C}- {\rm C}\equiv {\rm C}- {\rm C}\equiv {\rm C}\cdots $ (as in polyyne) for odd-numbered chain...
Dissociation of Ph-3 and AsH3 on Ge(100)(2x1) surface Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2007-06-01) The most stable structures for the dissociation of phosphine and arsine on Ge(100)(2x1) surface have been investigated by relative total energy calculations based on Density Functional Theory. It has been found that the thermodynamically preferred structures in the dissociation path of phosphine and arsine are the same; PH2 and AsH2 products prefer to be on a single Ge dimer bond, but PH and AsH prefer to be between the adjacent Ge dimers. According to the optimization calculations, the dissociation path st...
Electronic and lattice dynamical properties of Ti2SiB MAX phase Gencer, Ayşenur; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2018-07-01) The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB has been performed and the results have been compared with Ti2SiC, Ti2SiN, and Ti2AlB that are studied in the literature. Then the band structure and corresponding partial density of states are computed. In addition, charge density and Bader charge analysis have been perf...
Electrical and magnetic properties of Si ion implanted YBa2Cu3O7-delta thin films and microbridges Avci, I; Tepe, A; Serincan, U; Oktem, B; Turan, Raşit; Abukay, D (Elsevier BV, 2004-11-01) Fabrication of superconducting bilayer YBa2Cu3O7-delta (YBCO) thin film structure by Si ion implantation and properties of microbridge patterned on that are presented. YBCO thin film of 150 nm thickness was grown on single crystal (100) SrTiO3 substrate by inverted cylindrical magnetron sputtering. The sample was implanted with 100 keV, 1 X 10(16) Si ions/cm(2). Upon implantation with Si, the sample lost its electrical conductivity and diamagnetism while its crystalline structure was preserved after the ann...

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.