Authors: SEFA DAĞ, ENGİN DURGUN, SALİM ÇIRACI
Abstract: We have shown that Ti atoms can form continuous coating of carbon nanotubes at different amount of coverage. The circular cross section changes to a square-like form, and the semiconducting tube becomes ferromagnetic metal with high quantum ballistic conductance. Metallicity is induced not only by the metal-metal coupling, but also by the band gap closing of SWNT at the corners of the square. The magnetic properties of Ti coated tubes depend strongly on the geometry, amount of Ti coverage and also on the elastic deformation of the tube. While the magnetic moment can be pronounced significantly by the positive axial strain, it can decrease dramatically upon the adsorption of additional Ti atoms to those already covering the nanotube. Besides, electronic structure and spin-polarization near the Fermi level can also be modified by radial strain. Our results have been obtained by the first-principles, spin-relaxed pseudopotential plane wave calculations within the density functional theory.
Keywords: carbon nanotube, titanium, nanowire, first principles, ab initio.
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