Titanium coverage on a single-wall carbon nanotube: Molecular dynamics simulations

Oymak, H
Erkoç, Şakir
The minimum energy structures of titanium covered finite-length C(8,0) singlewall carbon nanotubes (SWNT) have been investigated. We first parameterized an empirical potential energy function (PEF) for the CTi system. The PEF used in the calculations includes two- and three-body atomic interactions. Then, performing molecular dynamics simulations, we obtained the minimum-energy configurations for titanium covered SWNTs. The reported configurations include low and high coverage of Ti on SWNTs. We saw that one layer of Ti did not distort the nanotube significantly, whereas two-layer coverage showed an interesting feature: the second layer of Ti pushed the first layer inside the wall, but the general shape of the nanotube was not affected so much.


Titanium coverage on a single-wall carbon nanotube: molecular dynamics simulations
Oymak, H; Erkoc, F (Elsevier BV, 2004-05-10)
The minimum energy structures of Ti covered (8,0) single-wall carbon nanotube (SWNT) have been investigated theoretically. Using available experimental data and the results of density functional theory calculations, we first parametrized a reliable empirical many-body potential energy function (PEF) for the CTi binary system. The PEF used in the calculations includes two- and three-body atomic interactions. Then performing molecular dynamics simulations at 1 and 300 K, we obtained the minimum-energy configu...
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The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the yellow and in the blue (green and violet), using a GGA-PBE (hybrid-B3LYP) DFT functional, which would bring about a greenish (bright orange) color incompatible with the dark purple hue observed in nature. Descri...
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New iron phosphate and borophosphate compounds were synthesized and characterized by single crystal/powder X-ray diffraction, infrared spectroscopy, raman spectroscopy, thermogravimetric analysis, electron microscopy and elemental analysis. Using several compositions, Fey B(PO4)x type of compounds were attempted to be prepared by solid state reactions. The solid state reactions of boron compounds with a phosphating agent has been completed at 950oC. A new product Fe2BP3O12 is synthesized and indexed in this...
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Structural properties of silicene nanoribbons (SiNRs) of varying width have been investigated under 5% and 10% uniaxial strain via classical Molecular-Dynamics simulations at 1 and 300?K temperatures by the aid of atomistic many-body potential energy functions (PEFs). It has been found that under strain, SiNRs show such material properties: they are very ductile, with considerable toughness and a very long plastic range before fragmentation.
Adsorption of RuSex (x=1-5) cluster on Se-doped graphene: First principle calculations
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We have investigated the adsorption of RuSex (x =1-5) cluster on Se-doped graphene. The change of the adsorption energy with the number of Se atoms and magnetization values are investigated. Electronic properties of adsorption of RuSex (x =1-5) cluster on Se-doped graphene are investigated. The highest adsorption energy belongs to RuSe adsorbate. The biggest magnetization value belongs to RuSe2 adsorbate. This adsorbate makes the substrate half metallic. This property is important in electronic device appli...
Citation Formats
H. Oymak and Ş. Erkoç, “Titanium coverage on a single-wall carbon nanotube: Molecular dynamics simulations,” 2003, vol. 169, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/54549.