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MM: Metall- und Materialphysik

MM 25: Poster Session

MM 25.4: Poster

Mittwoch, 29. März 2006, 15:30–17:30, P4

Mechanical and Electric Properties of a Nanocable (5,5)C-NT at (17,0)BN-NT — •A. N. Enyashin^1,2, A.L. Ivanovskii², S. Gemming¹, and G. Seifert¹ — ¹Physikalische Chemie und Elektrochemie, Technische Universität, D-01062 Dresden. — ²Institute of Solid State Chemistry, Ekaterinburg, Russia.

Atomistic simulations are performed to investigate the structural, mechanical and electronic properties of a coaxial C/BN nanocable composed of (5,5) C and (17,0) BN nanotubes under axial elongation, torsional and buckling deformations using quantum-chemical MD simulations in comparison with "free" components. Our results show that in the case of the elongation the elastic properties of the nanocable are determined by the carbon tube, and the fracture toughness by the BN tube. During a bending or a buckling of the nanocable a collapse of the BN wall is obtained later than in the case of "free" BN tube. In the process of the rupture a formation of carbon as well as -C-B-N- atomic chains is obtained. An analysis of the electronic structure shows that during the deformations the C/BN cable retains the basic electronic characteristics (metallic-like for the inner carbon nanotube and dielectric for the outer BN tube).